Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7060. 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 10-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.ch k Default route: MaxDisk=10GB ------------------------------------------------- # opt=(calcfc,noeigen) freq am1 geom=connectivity ------------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; ----------- IRC_PDT_opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25041 -0.66823 -0.24621 H 2.09144 -1.26259 -0.62762 C 1.24966 0.66973 -0.24609 H 2.09001 1.2651 -0.6274 C 0.0861 -1.40664 0.30148 H 0.09182 -2.46959 -0.05657 C 0.08445 1.40669 0.30164 H 0.089 2.46974 -0.05612 C -1.23572 0.75856 -0.07757 H -2.02746 1.12995 0.62571 H -1.52294 1.11571 -1.10286 C -1.23493 -0.75997 -0.07729 H -2.02591 -1.13193 0.62655 H -1.52234 -1.11778 -1.10229 H 0.17675 1.43417 1.42262 H 0.17862 -1.43433 1.42243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.338 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4835 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4835 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1217 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.1251 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1216 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.1251 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1222 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1231 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5185 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1222 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1231 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7972 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.3791 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.8192 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.7978 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.8175 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 117.3803 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.4777 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 112.2496 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.3925 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 109.1669 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.1153 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 109.2973 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 110.4788 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 112.2434 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 108.395 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.1676 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 107.1163 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 109.2986 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.3937 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.3324 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.229 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6457 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3415 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.5616 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 115.2316 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 108.3921 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 108.3333 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.3414 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 108.5604 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.645 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -179.2178 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.2138 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0039 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -18.5747 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -140.6773 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 98.5051 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 162.1694 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 40.0668 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -80.7508 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -162.1749 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -40.0749 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,15) 80.7421 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 18.5657 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 140.6657 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,15) -98.5173 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -38.1055 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) -160.9611 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) 83.6868 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -160.9505 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 76.1939 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) -39.1582 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 82.1891 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -40.6666 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -156.0187 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 161.0039 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -83.6427 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) 38.1487 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -76.1534 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 39.2 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 160.9914 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) 40.7094 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) 156.0627 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) -82.1458 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) -0.0298 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 122.3186 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -121.6996 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -122.3785 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0302 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 115.9516 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 121.6381 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -116.0136 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.0318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250410 -0.668235 -0.246206 2 1 0 2.091436 -1.262592 -0.627617 3 6 0 1.249656 0.669727 -0.246094 4 1 0 2.090006 1.265104 -0.627401 5 6 0 0.086099 -1.406636 0.301476 6 1 0 0.091816 -2.469590 -0.056573 7 6 0 0.084454 1.406686 0.301642 8 1 0 0.089004 2.469737 -0.056124 9 6 0 -1.235722 0.758556 -0.077573 10 1 0 -2.027461 1.129952 0.625710 11 1 0 -1.522935 1.115712 -1.102864 12 6 0 -1.234927 -0.759967 -0.077289 13 1 0 -2.025909 -1.131927 0.626552 14 1 0 -1.522337 -1.117785 -1.102295 15 1 0 0.176745 1.434168 1.422618 16 1 0 0.178623 -1.434326 1.422430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098208 0.000000 3 C 1.337962 2.141964 0.000000 4 H 2.141969 2.527696 1.098206 0.000000 5 C 1.483513 2.214800 2.442331 3.466504 0.000000 6 H 2.150158 2.404458 3.351390 4.273938 1.121651 7 C 2.442312 3.466489 1.483516 2.214815 2.813323 8 H 3.351397 4.273947 2.150172 2.404476 3.892834 9 C 2.871414 3.931611 2.492668 3.408719 2.564946 10 H 3.839030 4.925486 3.422184 4.306052 3.317612 11 H 3.407018 4.352686 2.936021 3.647153 3.305058 12 C 2.492759 3.408840 2.871528 3.931757 1.518801 13 H 3.422131 4.306106 3.838853 4.925333 2.154465 14 H 2.936513 3.647690 3.407671 4.353470 2.154315 15 H 2.890990 3.891274 2.126054 2.809221 3.055380 16 H 2.126022 2.809100 2.891042 3.891287 1.125107 6 7 8 9 10 6 H 0.000000 7 C 3.892799 0.000000 8 H 4.939328 1.121649 0.000000 9 C 3.490519 1.518796 2.164140 0.000000 10 H 4.232440 2.154480 2.596025 1.122227 0.000000 11 H 4.068972 2.154299 2.351042 1.123064 1.800755 12 C 2.164136 2.564905 3.490592 1.518523 2.166590 13 H 2.596297 3.317190 4.232126 2.166590 2.261880 14 H 2.350829 3.305415 4.069546 2.157048 2.879839 15 H 4.175469 1.125104 1.807424 2.168430 2.363500 16 H 1.807417 3.055549 4.175628 3.009836 3.475211 11 12 13 14 15 11 H 0.000000 12 C 2.157064 0.000000 13 H 2.880234 1.122229 0.000000 14 H 2.233497 1.123064 1.800749 0.000000 15 H 3.060782 3.009446 3.474226 3.971715 0.000000 16 H 3.971789 2.168420 2.363224 3.060670 2.868495 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 0.668413 1.290786 -0.159522 2 1 0 1.262893 2.156957 -0.479523 3 6 0 -0.669549 1.290232 -0.159423 4 1 0 -1.264803 2.155905 -0.479331 5 6 0 1.406643 0.090011 0.303043 6 1 0 2.469590 0.121281 -0.053702 7 6 0 -1.406679 0.088793 0.303181 8 1 0 -2.469737 0.119207 -0.053300 9 6 0 -0.758763 -1.200816 -0.169953 10 1 0 -1.130269 -2.040994 0.474624 11 1 0 -1.115986 -1.413546 -1.213223 12 6 0 0.759760 -1.200279 -0.169661 13 1 0 1.131610 -2.039856 0.475503 14 1 0 1.117511 -1.413336 -1.212682 15 1 0 -1.434124 0.100288 1.427891 16 1 0 1.434371 0.101731 1.427748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6775159 4.6655842 2.6137068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2225729278 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) = -0.109921837339E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9995 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=1.51D-02 Max=1.07D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.44D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.22D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.43D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.00D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.41D-09 Max=2.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 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 -- -1.42163 -1.15786 -1.15370 -0.88321 -0.83618 Alpha occ. eigenvalues -- -0.64917 -0.62445 -0.60065 -0.53208 -0.50183 Alpha occ. eigenvalues -- -0.50078 -0.47881 -0.47299 -0.42311 -0.42024 Alpha occ. eigenvalues -- -0.39664 -0.35165 Alpha virt. eigenvalues -- 0.04862 0.13677 0.14332 0.14441 0.15824 Alpha virt. eigenvalues -- 0.15972 0.16480 0.16623 0.17338 0.17798 Alpha virt. eigenvalues -- 0.18069 0.18476 0.18957 0.19434 0.19506 Alpha virt. eigenvalues -- 0.21305 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167277 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167281 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.875939 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917491 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129424 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149958 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924549 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922197 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149957 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.924554 0.000000 0.000000 0.000000 14 H 0.000000 0.922200 0.000000 0.000000 15 H 0.000000 0.000000 0.913158 0.000000 16 H 0.000000 0.000000 0.000000 0.913162 Mulliken charges: 1 1 C -0.167277 2 H 0.124058 3 C -0.167281 4 H 0.124061 5 C -0.129422 6 H 0.082509 7 C -0.129424 8 H 0.082510 9 C -0.149958 10 H 0.075451 11 H 0.077803 12 C -0.149957 13 H 0.075446 14 H 0.077800 15 H 0.086842 16 H 0.086838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043218 3 C -0.043220 5 C 0.039925 7 C 0.039928 9 C 0.003296 12 C 0.003289 APT charges: 1 1 C -0.167277 2 H 0.124058 3 C -0.167281 4 H 0.124061 5 C -0.129422 6 H 0.082509 7 C -0.129424 8 H 0.082510 9 C -0.149958 10 H 0.075451 11 H 0.077803 12 C -0.149957 13 H 0.075446 14 H 0.077800 15 H 0.086842 16 H 0.086838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043218 3 C -0.043220 5 C 0.039925 7 C 0.039928 9 C 0.003296 12 C 0.003289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2132 Z= 0.1179 Tot= 0.2436 N-N= 1.452225729278D+02 E-N=-2.460156199544D+02 KE=-2.164159604724D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.755 0.007 27.351 0.000 -2.705 24.176 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 0.000019932 0.000001735 0.000058877 2 1 0.000007416 0.000001983 0.000014078 3 6 0.000020045 -0.000001567 0.000058950 4 1 0.000007312 -0.000002041 0.000014145 5 6 -0.000006510 -0.000062651 -0.000099426 6 1 -0.000001537 0.000000562 -0.000026635 7 6 -0.000006619 0.000062588 -0.000099213 8 1 -0.000001529 -0.000000548 -0.000026583 9 6 -0.000012314 -0.000001051 0.000045073 10 1 0.000004050 -0.000001087 0.000010145 11 1 -0.000011128 -0.000001362 0.000006110 12 6 -0.000012402 0.000001040 0.000045560 13 1 0.000004089 0.000001140 0.000010261 14 1 -0.000011217 0.000001306 0.000006201 15 1 0.000000177 0.000025494 -0.000008757 16 1 0.000000234 -0.000025540 -0.000008787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099426 RMS 0.000030202 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060149 RMS 0.000021321 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00215 0.00821 0.01665 0.01808 Eigenvalues --- 0.03077 0.03421 0.03688 0.03846 0.03947 Eigenvalues --- 0.04158 0.04414 0.04877 0.07148 0.07967 Eigenvalues --- 0.08225 0.08465 0.08492 0.09282 0.10051 Eigenvalues --- 0.11139 0.11242 0.11359 0.17156 0.17976 Eigenvalues --- 0.19028 0.31306 0.31885 0.31889 0.31930 Eigenvalues --- 0.31948 0.32002 0.33952 0.34576 0.35945 Eigenvalues --- 0.36583 0.39652 0.40820 0.42181 0.44448 Eigenvalues --- 0.51541 0.77182 RFO step: Lambda=-9.19981815D-05 EMin=-9.19952013D-05 I= 1 Eig= -9.20D-05 Dot1= -1.88D-07 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.88D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.91D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05815996 RMS(Int)= 0.00197782 Iteration 2 RMS(Cart)= 0.00238993 RMS(Int)= 0.00052227 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00052227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07531 0.00000 0.00000 0.00040 0.00040 2.07571 R2 2.52838 0.00004 0.00000 0.00000 0.00051 2.52889 R3 2.80343 0.00002 0.00000 -0.00063 -0.00037 2.80307 R4 2.07531 0.00000 0.00000 -0.00040 -0.00040 2.07491 R5 2.80344 0.00002 0.00000 0.00063 0.00087 2.80431 R6 2.11961 0.00001 0.00000 0.00046 0.00046 2.12007 R7 2.87012 0.00002 0.00000 0.00120 0.00099 2.87111 R8 2.12614 -0.00001 0.00000 0.00096 0.00096 2.12711 R9 2.11961 0.00001 0.00000 -0.00045 -0.00045 2.11916 R10 2.87011 0.00002 0.00000 -0.00120 -0.00143 2.86868 R11 2.12614 -0.00001 0.00000 -0.00096 -0.00096 2.12518 R12 2.12070 0.00000 0.00000 -0.00048 -0.00048 2.12022 R13 2.12228 0.00000 0.00000 0.00000 0.00000 2.12228 R14 2.86959 0.00004 0.00000 0.00000 -0.00051 2.86908 R15 2.12071 0.00000 0.00000 0.00048 0.00048 2.12118 R16 2.12228 0.00000 0.00000 0.00000 0.00000 2.12229 A1 2.14322 -0.00001 0.00000 -0.00137 -0.00117 2.14205 A2 2.04865 0.00000 0.00000 -0.00272 -0.00252 2.04613 A3 2.09124 0.00001 0.00000 0.00400 0.00356 2.09480 A4 2.14323 -0.00001 0.00000 0.00136 0.00158 2.14481 A5 2.09121 0.00001 0.00000 -0.00397 -0.00445 2.08676 A6 2.04867 0.00000 0.00000 0.00271 0.00293 2.05160 A7 1.92820 0.00001 0.00000 -0.00221 -0.00181 1.92639 A8 1.95912 0.00001 0.00000 0.01421 0.01292 1.97204 A9 1.89181 -0.00002 0.00000 -0.00596 -0.00560 1.88621 A10 1.90532 0.00001 0.00000 -0.00160 -0.00108 1.90424 A11 1.86951 0.00000 0.00000 -0.00220 -0.00238 1.86714 A12 1.90760 -0.00002 0.00000 -0.00304 -0.00285 1.90474 A13 1.92822 0.00001 0.00000 0.00220 0.00262 1.93084 A14 1.95902 0.00001 0.00000 -0.01419 -0.01547 1.94355 A15 1.89185 -0.00002 0.00000 0.00595 0.00627 1.89812 A16 1.90533 0.00001 0.00000 0.00160 0.00212 1.90746 A17 1.86953 0.00000 0.00000 0.00219 0.00200 1.87154 A18 1.90762 -0.00002 0.00000 0.00304 0.00322 1.91084 A19 1.89183 -0.00001 0.00000 0.00357 0.00434 1.89617 A20 1.89076 0.00001 0.00000 -0.00191 -0.00121 1.88955 A21 2.01113 0.00001 0.00000 -0.00589 -0.00832 2.00281 A22 1.86132 0.00000 0.00000 0.00163 0.00127 1.86259 A23 1.90837 0.00002 0.00000 0.00010 0.00090 1.90927 A24 1.89476 -0.00003 0.00000 0.00299 0.00363 1.89838 A25 2.01117 0.00001 0.00000 0.00589 0.00344 2.01461 A26 1.89180 -0.00001 0.00000 -0.00357 -0.00284 1.88896 A27 1.89077 0.00001 0.00000 0.00192 0.00267 1.89344 A28 1.90837 0.00002 0.00000 -0.00011 0.00065 1.90902 A29 1.89474 -0.00003 0.00000 -0.00300 -0.00232 1.89242 A30 1.86131 0.00000 0.00000 -0.00163 -0.00199 1.85932 D1 0.00000 0.00000 0.00000 -0.00090 -0.00089 -0.00090 D2 -3.12794 -0.00002 0.00000 -0.00982 -0.01001 -3.13795 D3 3.12787 0.00002 0.00000 -0.00982 -0.00962 3.11825 D4 -0.00007 0.00000 0.00000 -0.01875 -0.01874 -0.01880 D5 -0.32419 -0.00001 0.00000 -0.02042 -0.02054 -0.34473 D6 -2.45528 -0.00004 0.00000 -0.02669 -0.02692 -2.48220 D7 1.71924 -0.00001 0.00000 -0.02783 -0.02769 1.69155 D8 2.83039 -0.00003 0.00000 -0.01198 -0.01230 2.81809 D9 0.69930 -0.00006 0.00000 -0.01825 -0.01867 0.68062 D10 -1.40937 -0.00003 0.00000 -0.01939 -0.01945 -1.42881 D11 -2.83049 0.00003 0.00000 -0.01181 -0.01151 -2.84199 D12 -0.69944 0.00006 0.00000 -0.01807 -0.01763 -0.71707 D13 1.40922 0.00003 0.00000 -0.01921 -0.01917 1.39005 D14 0.32403 0.00001 0.00000 -0.02025 -0.02014 0.30390 D15 2.45508 0.00004 0.00000 -0.02652 -0.02626 2.42882 D16 -1.71945 0.00001 0.00000 -0.02765 -0.02780 -1.74725 D17 -0.66507 0.00006 0.00000 0.10018 0.10034 -0.56473 D18 -2.80930 0.00003 0.00000 0.09898 0.09928 -2.71002 D19 1.46061 0.00003 0.00000 0.10176 0.10172 1.56233 D20 -2.80912 0.00003 0.00000 0.09451 0.09459 -2.71452 D21 1.32983 0.00000 0.00000 0.09331 0.09354 1.42338 D22 -0.68344 0.00000 0.00000 0.09609 0.09598 -0.58746 D23 1.43447 0.00003 0.00000 0.09978 0.09967 1.53414 D24 -0.70977 0.00000 0.00000 0.09858 0.09862 -0.61115 D25 -2.72304 0.00000 0.00000 0.10136 0.10105 -2.62199 D26 2.81005 -0.00003 0.00000 0.09881 0.09847 2.90852 D27 -1.45984 -0.00003 0.00000 0.10160 0.10162 -1.35822 D28 0.66582 -0.00006 0.00000 0.10002 0.09977 0.76559 D29 -1.32913 0.00000 0.00000 0.09313 0.09290 -1.23622 D30 0.68417 0.00000 0.00000 0.09593 0.09605 0.78022 D31 2.80983 -0.00003 0.00000 0.09435 0.09420 2.90403 D32 0.71051 0.00000 0.00000 0.09840 0.09837 0.80889 D33 2.72381 0.00000 0.00000 0.10120 0.10152 2.82533 D34 -1.43372 -0.00003 0.00000 0.09962 0.09967 -1.33404 D35 -0.00052 0.00000 0.00000 -0.13801 -0.13793 -0.13845 D36 2.13486 0.00001 0.00000 -0.13859 -0.13870 1.99616 D37 -2.12406 0.00001 0.00000 -0.14225 -0.14200 -2.26606 D38 -2.13591 -0.00001 0.00000 -0.13859 -0.13840 -2.27431 D39 -0.00053 0.00000 0.00000 -0.13917 -0.13918 -0.13970 D40 2.02374 0.00000 0.00000 -0.14283 -0.14247 1.88126 D41 2.12298 -0.00001 0.00000 -0.14225 -0.14244 1.98055 D42 -2.02482 0.00000 0.00000 -0.14283 -0.14321 -2.16803 D43 -0.00055 0.00000 0.00000 -0.14650 -0.14651 -0.14706 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.218971 0.001800 NO RMS Displacement 0.058175 0.001200 NO Predicted change in Energy=-1.674217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248604 -0.656636 -0.260473 2 1 0 2.089157 -1.243148 -0.655440 3 6 0 1.250004 0.681292 -0.232007 4 1 0 2.090325 1.284598 -0.600080 5 6 0 0.090897 -1.409295 0.281244 6 1 0 0.089443 -2.459950 -0.112155 7 6 0 0.077660 1.403057 0.321933 8 1 0 0.086872 2.477275 0.000173 9 6 0 -1.225467 0.759457 -0.116350 10 1 0 -2.058834 1.174448 0.509836 11 1 0 -1.432221 1.069421 -1.175806 12 6 0 -1.243330 -0.756696 -0.038600 13 1 0 -1.987664 -1.081149 0.736424 14 1 0 -1.609664 -1.158276 -1.021355 15 1 0 0.142993 1.390987 1.444563 16 1 0 0.210184 -1.476801 1.398484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098420 0.000000 3 C 1.338231 2.141715 0.000000 4 H 2.142946 2.528352 1.097996 0.000000 5 C 1.483320 2.213148 2.444894 3.468646 0.000000 6 H 2.148859 2.403045 3.350921 4.273552 1.121892 7 C 2.439803 3.464647 1.483976 2.216971 2.812677 8 H 3.352455 4.275573 2.152287 2.407615 3.896722 9 C 2.854315 3.909959 2.479404 3.391791 2.567953 10 H 3.858159 4.940493 3.426652 4.296460 3.368876 11 H 3.317217 4.244863 2.869797 3.575765 3.253755 12 C 2.503792 3.423828 2.884776 3.949101 1.519324 13 H 3.412836 4.310917 3.811372 4.900306 2.152972 14 H 3.000047 3.717846 3.490671 4.453653 2.156777 15 H 2.884837 3.890532 2.130734 2.825595 3.032756 16 H 2.122057 2.793517 2.897773 3.892880 1.125616 6 7 8 9 10 6 H 0.000000 7 C 3.887338 0.000000 8 H 4.938503 1.121409 0.000000 9 C 3.477584 1.518041 2.164880 0.000000 10 H 4.267414 2.156890 2.561477 1.121975 0.000000 11 H 3.987892 2.152736 2.381726 1.123064 1.801406 12 C 2.163970 2.557251 3.497071 1.518251 2.166829 13 H 2.633544 3.257092 4.184274 2.167026 2.268067 14 H 2.325504 3.348419 4.139925 2.155074 2.826287 15 H 4.154030 1.124595 1.808157 2.169784 2.401801 16 H 1.806431 3.077354 4.195854 3.058866 3.601008 11 12 13 14 15 11 H 0.000000 12 C 2.159543 0.000000 13 H 2.930887 1.122482 0.000000 14 H 2.240084 1.123065 1.799617 0.000000 15 H 3.074254 2.955370 3.339554 3.956173 0.000000 16 H 3.975891 2.167132 2.329249 3.044491 2.868945 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 0.516024 1.353966 -0.172348 2 1 0 1.005951 2.279181 -0.504724 3 6 0 -0.814053 1.208935 -0.145420 4 1 0 -1.506792 2.003594 -0.452379 5 6 0 1.392583 0.248199 0.284991 6 1 0 2.434642 0.388498 -0.106252 7 6 0 -1.401650 -0.071324 0.321327 8 1 0 -2.472728 -0.154898 -0.000176 9 6 0 -0.624372 -1.262374 -0.209417 10 1 0 -0.943015 -2.178631 0.354292 11 1 0 -0.917309 -1.424421 -1.281425 12 6 0 0.885370 -1.122095 -0.131393 13 1 0 1.293254 -1.881017 0.588075 14 1 0 1.317520 -1.371126 -1.137626 15 1 0 -1.389217 -0.086202 1.445755 16 1 0 1.454282 0.293188 1.408014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6881377 4.6590877 2.6167157 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2429584088 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 -0.000268 -0.000258 -0.054659 Ang= -6.27 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) = -0.110056236243E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9995 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 0.000092784 0.000281264 0.000163452 2 1 -0.000010916 0.000022796 0.000028696 3 6 0.000101269 -0.000288054 0.000134967 4 1 -0.000014234 -0.000024360 0.000021923 5 6 0.000111167 -0.000247126 -0.000207520 6 1 0.000036800 0.000039560 -0.000070429 7 6 0.000124389 0.000281507 -0.000182771 8 1 0.000036001 -0.000025490 -0.000041351 9 6 -0.000298383 0.000036819 0.000062896 10 1 -0.000003626 -0.000088978 0.000029684 11 1 0.000023034 -0.000060194 -0.000006324 12 6 -0.000239006 -0.000050580 0.000062495 13 1 0.000028092 0.000119810 0.000055714 14 1 -0.000003013 0.000030043 0.000006900 15 1 0.000013295 0.000013415 -0.000026868 16 1 0.000002348 -0.000040433 -0.000031465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298383 RMS 0.000118904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258535 RMS 0.000065444 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00011 0.00115 0.00821 0.01659 0.01807 Eigenvalues --- 0.03077 0.03415 0.03687 0.03820 0.03943 Eigenvalues --- 0.04157 0.04412 0.04700 0.07147 0.07926 Eigenvalues --- 0.08225 0.08455 0.08492 0.09274 0.10049 Eigenvalues --- 0.11138 0.11242 0.11358 0.17149 0.17926 Eigenvalues --- 0.18983 0.31298 0.31824 0.31889 0.31917 Eigenvalues --- 0.31947 0.32001 0.33880 0.34573 0.35939 Eigenvalues --- 0.36582 0.39381 0.40810 0.42158 0.44431 Eigenvalues --- 0.51194 0.76982 Use linear search instead of GDIIS. RFO step: Lambda=-1.80019531D-04 EMin=-1.10925826D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08714368 RMS(Int)= 0.00423782 Iteration 2 RMS(Cart)= 0.00511574 RMS(Int)= 0.00112290 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00112289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07571 -0.00003 0.00000 0.00189 0.00189 2.07760 R2 2.52889 -0.00018 0.00000 -0.00258 -0.00180 2.52709 R3 2.80307 0.00006 0.00000 -0.00304 -0.00295 2.80012 R4 2.07491 -0.00003 0.00000 0.00080 0.00080 2.07572 R5 2.80431 0.00007 0.00000 -0.00084 -0.00010 2.80421 R6 2.12007 -0.00001 0.00000 0.00151 0.00151 2.12158 R7 2.87111 0.00023 0.00000 0.00101 -0.00007 2.87104 R8 2.12711 -0.00003 0.00000 0.00117 0.00117 2.12828 R9 2.11916 -0.00001 0.00000 0.00015 0.00015 2.11930 R10 2.86868 0.00026 0.00000 -0.00059 -0.00014 2.86854 R11 2.12518 -0.00003 0.00000 -0.00109 -0.00109 2.12409 R12 2.12022 -0.00001 0.00000 -0.00040 -0.00040 2.11982 R13 2.12228 -0.00001 0.00000 0.00035 0.00035 2.12264 R14 2.86908 0.00003 0.00000 -0.00146 -0.00233 2.86675 R15 2.12118 -0.00001 0.00000 0.00095 0.00095 2.12214 R16 2.12229 -0.00002 0.00000 0.00019 0.00019 2.12247 A1 2.14205 -0.00004 0.00000 -0.00885 -0.00794 2.13411 A2 2.04613 -0.00002 0.00000 -0.01150 -0.01063 2.03550 A3 2.09480 0.00006 0.00000 0.02010 0.01826 2.11306 A4 2.14481 -0.00004 0.00000 -0.00538 -0.00477 2.14004 A5 2.08676 0.00005 0.00000 0.00987 0.00862 2.09539 A6 2.05160 -0.00002 0.00000 -0.00446 -0.00385 2.04775 A7 1.92639 0.00000 0.00000 -0.00898 -0.00791 1.91848 A8 1.97204 0.00005 0.00000 0.02762 0.02330 1.99534 A9 1.88621 -0.00007 0.00000 -0.00909 -0.00766 1.87855 A10 1.90424 0.00004 0.00000 -0.00331 -0.00153 1.90271 A11 1.86714 0.00001 0.00000 -0.00495 -0.00557 1.86156 A12 1.90474 -0.00004 0.00000 -0.00298 -0.00235 1.90240 A13 1.93084 0.00000 0.00000 -0.00267 -0.00195 1.92889 A14 1.94355 0.00005 0.00000 -0.00637 -0.00755 1.93599 A15 1.89812 -0.00007 0.00000 0.00412 0.00411 1.90223 A16 1.90746 0.00004 0.00000 0.00039 0.00078 1.90823 A17 1.87154 0.00001 0.00000 0.00103 0.00087 1.87241 A18 1.91084 -0.00004 0.00000 0.00388 0.00413 1.91497 A19 1.89617 0.00004 0.00000 0.00448 0.00543 1.90160 A20 1.88955 0.00003 0.00000 -0.00274 -0.00142 1.88813 A21 2.00281 -0.00002 0.00000 0.00066 -0.00311 1.99969 A22 1.86259 0.00003 0.00000 0.00321 0.00265 1.86525 A23 1.90927 0.00001 0.00000 -0.00466 -0.00316 1.90611 A24 1.89838 -0.00008 0.00000 -0.00071 0.00002 1.89840 A25 2.01461 -0.00002 0.00000 0.01443 0.00880 2.02341 A26 1.88896 0.00004 0.00000 -0.00403 -0.00210 1.88686 A27 1.89344 0.00003 0.00000 0.00204 0.00354 1.89698 A28 1.90902 0.00000 0.00000 -0.00615 -0.00467 1.90435 A29 1.89242 -0.00007 0.00000 -0.00637 -0.00455 1.88787 A30 1.85932 0.00003 0.00000 -0.00090 -0.00174 1.85757 D1 -0.00090 0.00000 0.00000 -0.00103 -0.00137 -0.00226 D2 -3.13795 -0.00004 0.00000 -0.01000 -0.01059 3.13464 D3 3.11825 0.00004 0.00000 -0.01448 -0.01437 3.10389 D4 -0.01880 0.00000 0.00000 -0.02345 -0.02359 -0.04239 D5 -0.34473 0.00001 0.00000 -0.09385 -0.09447 -0.43920 D6 -2.48220 -0.00008 0.00000 -0.10253 -0.10320 -2.58540 D7 1.69155 -0.00001 0.00000 -0.11002 -0.10974 1.58181 D8 2.81809 -0.00003 0.00000 -0.08113 -0.08218 2.73592 D9 0.68062 -0.00012 0.00000 -0.08981 -0.09091 0.58971 D10 -1.42881 -0.00005 0.00000 -0.09730 -0.09745 -1.52626 D11 -2.84199 0.00003 0.00000 0.04719 0.04736 -2.79463 D12 -0.71707 0.00012 0.00000 0.04148 0.04188 -0.67519 D13 1.39005 0.00005 0.00000 0.04501 0.04496 1.43500 D14 0.30390 -0.00001 0.00000 0.03870 0.03862 0.34251 D15 2.42882 0.00008 0.00000 0.03299 0.03314 2.46196 D16 -1.74725 0.00001 0.00000 0.03652 0.03622 -1.71103 D17 -0.56473 0.00014 0.00000 0.19127 0.19114 -0.37359 D18 -2.71002 0.00013 0.00000 0.19237 0.19274 -2.51727 D19 1.56233 0.00006 0.00000 0.19447 0.19405 1.75638 D20 -2.71452 0.00008 0.00000 0.18617 0.18621 -2.52831 D21 1.42338 0.00007 0.00000 0.18726 0.18781 1.61119 D22 -0.58746 0.00000 0.00000 0.18937 0.18913 -0.39834 D23 1.53414 0.00006 0.00000 0.19563 0.19503 1.72917 D24 -0.61115 0.00005 0.00000 0.19672 0.19663 -0.41451 D25 -2.62199 -0.00002 0.00000 0.19883 0.19795 -2.42404 D26 2.90852 -0.00011 0.00000 0.06326 0.06244 2.97096 D27 -1.35822 -0.00004 0.00000 0.06795 0.06768 -1.29054 D28 0.76559 -0.00014 0.00000 0.06545 0.06457 0.83017 D29 -1.23622 -0.00005 0.00000 0.05592 0.05553 -1.18070 D30 0.78022 0.00002 0.00000 0.06061 0.06078 0.84099 D31 2.90403 -0.00007 0.00000 0.05811 0.05767 2.96170 D32 0.80889 -0.00003 0.00000 0.05962 0.05942 0.86831 D33 2.82533 0.00004 0.00000 0.06431 0.06467 2.89000 D34 -1.33404 -0.00006 0.00000 0.06180 0.06156 -1.27248 D35 -0.13845 0.00000 0.00000 -0.17749 -0.17769 -0.31614 D36 1.99616 0.00003 0.00000 -0.17730 -0.17784 1.81832 D37 -2.26606 0.00003 0.00000 -0.18520 -0.18488 -2.45094 D38 -2.27431 -0.00004 0.00000 -0.18025 -0.18018 -2.45449 D39 -0.13970 -0.00001 0.00000 -0.18005 -0.18033 -0.32003 D40 1.88126 -0.00001 0.00000 -0.18795 -0.18737 1.69390 D41 1.98055 -0.00003 0.00000 -0.18111 -0.18162 1.79893 D42 -2.16803 0.00000 0.00000 -0.18092 -0.18177 -2.34980 D43 -0.14706 0.00000 0.00000 -0.18882 -0.18881 -0.33587 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.305066 0.001800 NO RMS Displacement 0.086690 0.001200 NO Predicted change in Energy=-1.473261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251389 -0.642121 -0.254324 2 1 0 2.110465 -1.214241 -0.632990 3 6 0 1.255321 0.693616 -0.190239 4 1 0 2.114636 1.299097 -0.508828 5 6 0 0.091527 -1.427478 0.228942 6 1 0 0.075395 -2.432776 -0.270610 7 6 0 0.064773 1.416666 0.321450 8 1 0 0.078866 2.485868 -0.016696 9 6 0 -1.216514 0.756044 -0.154050 10 1 0 -2.085176 1.212249 0.389686 11 1 0 -1.351264 0.995900 -1.243088 12 6 0 -1.252670 -0.750272 0.022142 13 1 0 -1.908922 -1.002373 0.897858 14 1 0 -1.745255 -1.196998 -0.883008 15 1 0 0.094676 1.421396 1.445061 16 1 0 0.241714 -1.615992 1.329085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099419 0.000000 3 C 1.337279 2.137105 0.000000 4 H 2.139695 2.516407 1.098421 0.000000 5 C 1.481760 2.205563 2.455437 3.474405 0.000000 6 H 2.142352 2.399511 3.342605 4.259357 1.122691 7 C 2.445031 3.466624 1.483924 2.214751 2.845774 8 H 3.348969 4.265914 2.150890 2.407277 3.921068 9 C 2.838215 3.896177 2.472887 3.393720 2.573990 10 H 3.871189 4.953496 3.429899 4.295729 3.425206 11 H 3.230259 4.152169 2.827393 3.555774 3.181396 12 C 2.521595 3.457621 2.901713 3.977511 1.519289 13 H 3.383027 4.306258 3.751369 4.844022 2.151734 14 H 3.111753 3.863856 3.613558 4.611861 2.159473 15 H 2.912729 3.915135 2.133299 2.812984 3.097586 16 H 2.115432 2.739229 2.944493 3.922182 1.126237 6 7 8 9 10 6 H 0.000000 7 C 3.894721 0.000000 8 H 4.925194 1.121487 0.000000 9 C 3.442555 1.517965 2.165448 0.000000 10 H 4.288387 2.160722 2.543683 1.121760 0.000000 11 H 3.838865 2.151740 2.401939 1.123251 1.803160 12 C 2.163395 2.553598 3.499586 1.517017 2.163249 13 H 2.710883 3.174818 4.117710 2.162862 2.279003 14 H 2.284064 3.399729 4.200168 2.150655 2.745864 15 H 4.218831 1.124019 1.808338 2.172342 2.430908 16 H 1.803836 3.200571 4.320058 3.154786 3.780983 11 12 13 14 15 11 H 0.000000 12 C 2.158621 0.000000 13 H 2.981229 1.122987 0.000000 14 H 2.256920 1.123165 1.798930 0.000000 15 H 3.081872 2.925096 3.191942 3.957428 0.000000 16 H 3.996953 2.165815 2.277657 3.002825 3.043156 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 0.412788 1.385721 -0.171427 2 1 0 0.823627 2.355036 -0.488224 3 6 0 -0.902695 1.152588 -0.112525 4 1 0 -1.651010 1.912958 -0.374042 5 6 0 1.391851 0.350237 0.234554 6 1 0 2.380584 0.543441 -0.260940 7 6 0 -1.403406 -0.177684 0.313731 8 1 0 -2.461418 -0.327068 -0.026902 9 6 0 -0.533715 -1.288993 -0.245598 10 1 0 -0.827422 -2.258759 0.235687 11 1 0 -0.755171 -1.389101 -1.342242 12 6 0 0.957270 -1.074143 -0.066313 13 1 0 1.326730 -1.734454 0.763500 14 1 0 1.475642 -1.418700 -1.001231 15 1 0 -1.404273 -0.225523 1.436731 16 1 0 1.560152 0.455812 1.343129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7020306 4.6325215 2.5957239 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1335725036 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.000749 0.000522 -0.034200 Ang= 3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.111802901518E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9995 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 0.000419474 0.000172322 0.000280454 2 1 -0.000007562 0.000014899 0.000025574 3 6 -0.000330437 0.000391409 -0.000236536 4 1 -0.000017048 0.000011168 0.000010585 5 6 0.000033944 -0.000726920 -0.000247160 6 1 0.000020248 0.000040656 -0.000135191 7 6 -0.000239450 -0.000561751 0.000014834 8 1 -0.000043112 -0.000023600 0.000010132 9 6 0.000511648 0.000283492 -0.000552501 10 1 0.000054029 0.000055485 0.000008716 11 1 0.000050107 0.000079845 0.000026751 12 6 -0.000385218 0.000241141 0.000705411 13 1 0.000016452 0.000078483 0.000049480 14 1 -0.000009585 -0.000005633 0.000031133 15 1 -0.000069953 0.000004053 0.000014741 16 1 -0.000003537 -0.000055049 -0.000006424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726920 RMS 0.000249004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598936 RMS 0.000120042 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.75D-04 DEPred=-1.47D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-01 DXNew= 5.0454D-01 2.5718D+00 Trust test= 1.19D+00 RLast= 8.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00023 0.00262 0.00813 0.01664 0.01798 Eigenvalues --- 0.03070 0.03434 0.03679 0.03831 0.03878 Eigenvalues --- 0.04158 0.04342 0.04925 0.07143 0.07938 Eigenvalues --- 0.08222 0.08460 0.08490 0.09273 0.10034 Eigenvalues --- 0.11137 0.11246 0.11357 0.17096 0.17672 Eigenvalues --- 0.18789 0.31026 0.31859 0.31893 0.31914 Eigenvalues --- 0.31943 0.32001 0.33909 0.34560 0.35912 Eigenvalues --- 0.36575 0.39292 0.40511 0.42112 0.44202 Eigenvalues --- 0.51421 0.76906 RFO step: Lambda=-4.62209098D-04 EMin=-2.30049007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09198542 RMS(Int)= 0.00932928 Iteration 2 RMS(Cart)= 0.00958453 RMS(Int)= 0.00156154 Iteration 3 RMS(Cart)= 0.00007305 RMS(Int)= 0.00156029 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00156029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 -0.00002 0.00000 0.00165 0.00165 2.07925 R2 2.52709 0.00015 0.00000 0.00054 0.00188 2.52897 R3 2.80012 0.00036 0.00000 0.00010 0.00050 2.80062 R4 2.07572 -0.00001 0.00000 0.00051 0.00051 2.07623 R5 2.80421 -0.00027 0.00000 -0.00053 0.00051 2.80472 R6 2.12158 0.00002 0.00000 0.00109 0.00109 2.12266 R7 2.87104 0.00041 0.00000 0.00216 0.00084 2.87188 R8 2.12828 0.00000 0.00000 0.00114 0.00114 2.12941 R9 2.11930 -0.00003 0.00000 0.00030 0.00030 2.11961 R10 2.86854 -0.00060 0.00000 -0.00460 -0.00438 2.86416 R11 2.12409 0.00001 0.00000 -0.00100 -0.00100 2.12308 R12 2.11982 -0.00002 0.00000 0.00030 0.00030 2.12012 R13 2.12264 -0.00001 0.00000 -0.00053 -0.00053 2.12211 R14 2.86675 0.00013 0.00000 -0.00336 -0.00484 2.86191 R15 2.12214 0.00001 0.00000 0.00014 0.00014 2.12228 R16 2.12247 -0.00002 0.00000 0.00070 0.00070 2.12318 A1 2.13411 0.00002 0.00000 -0.00644 -0.00539 2.12872 A2 2.03550 0.00002 0.00000 -0.01038 -0.00937 2.02613 A3 2.11306 -0.00004 0.00000 0.01664 0.01458 2.12764 A4 2.14004 -0.00001 0.00000 -0.00269 -0.00194 2.13809 A5 2.09539 0.00006 0.00000 0.00364 0.00212 2.09751 A6 2.04775 -0.00005 0.00000 -0.00098 -0.00024 2.04751 A7 1.91848 0.00009 0.00000 -0.00600 -0.00460 1.91388 A8 1.99534 -0.00021 0.00000 0.01878 0.01311 2.00845 A9 1.87855 0.00001 0.00000 -0.00819 -0.00617 1.87239 A10 1.90271 0.00013 0.00000 0.00099 0.00317 1.90588 A11 1.86156 0.00000 0.00000 -0.00456 -0.00530 1.85626 A12 1.90240 -0.00001 0.00000 -0.00264 -0.00166 1.90074 A13 1.92889 -0.00007 0.00000 0.00013 0.00123 1.93011 A14 1.93599 0.00015 0.00000 -0.01531 -0.01726 1.91874 A15 1.90223 0.00005 0.00000 0.00872 0.00878 1.91102 A16 1.90823 -0.00011 0.00000 0.00221 0.00290 1.91113 A17 1.87241 0.00002 0.00000 0.00020 -0.00008 1.87233 A18 1.91497 -0.00005 0.00000 0.00467 0.00505 1.92003 A19 1.90160 -0.00010 0.00000 0.00417 0.00574 1.90734 A20 1.88813 -0.00002 0.00000 0.00481 0.00667 1.89480 A21 1.99969 0.00002 0.00000 -0.01534 -0.02113 1.97857 A22 1.86525 0.00000 0.00000 0.00158 0.00069 1.86594 A23 1.90611 -0.00001 0.00000 -0.00177 0.00048 1.90659 A24 1.89840 0.00011 0.00000 0.00767 0.00885 1.90726 A25 2.02341 0.00002 0.00000 0.00259 -0.00526 2.01815 A26 1.88686 0.00005 0.00000 0.00350 0.00599 1.89284 A27 1.89698 -0.00004 0.00000 0.00143 0.00365 1.90063 A28 1.90435 0.00003 0.00000 0.00053 0.00258 1.90693 A29 1.88787 -0.00008 0.00000 -0.00606 -0.00340 1.88447 A30 1.85757 0.00002 0.00000 -0.00241 -0.00356 1.85402 D1 -0.00226 -0.00008 0.00000 -0.00332 -0.00361 -0.00587 D2 3.13464 -0.00007 0.00000 -0.01140 -0.01195 3.12269 D3 3.10389 -0.00002 0.00000 -0.01002 -0.00970 3.09418 D4 -0.04239 -0.00001 0.00000 -0.01810 -0.01804 -0.06044 D5 -0.43920 -0.00005 0.00000 -0.09895 -0.09965 -0.53885 D6 -2.58540 -0.00014 0.00000 -0.10922 -0.10982 -2.69522 D7 1.58181 0.00000 0.00000 -0.11208 -0.11169 1.47012 D8 2.73592 -0.00011 0.00000 -0.09265 -0.09394 2.64198 D9 0.58971 -0.00020 0.00000 -0.10292 -0.10411 0.48561 D10 -1.52626 -0.00006 0.00000 -0.10578 -0.10598 -1.63224 D11 -2.79463 -0.00001 0.00000 0.02860 0.02887 -2.76576 D12 -0.67519 -0.00010 0.00000 0.02119 0.02186 -0.65333 D13 1.43500 -0.00003 0.00000 0.02303 0.02290 1.45790 D14 0.34251 0.00000 0.00000 0.02094 0.02095 0.36346 D15 2.46196 -0.00009 0.00000 0.01353 0.01394 2.47590 D16 -1.71103 -0.00002 0.00000 0.01537 0.01498 -1.69606 D17 -0.37359 0.00022 0.00000 0.22181 0.22138 -0.15221 D18 -2.51727 0.00013 0.00000 0.21653 0.21698 -2.30030 D19 1.75638 0.00010 0.00000 0.21678 0.21607 1.97246 D20 -2.52831 0.00015 0.00000 0.21553 0.21549 -2.31282 D21 1.61119 0.00006 0.00000 0.21025 0.21109 1.82228 D22 -0.39834 0.00004 0.00000 0.21050 0.21019 -0.18815 D23 1.72917 0.00009 0.00000 0.22188 0.22099 1.95016 D24 -0.41451 0.00000 0.00000 0.21660 0.21658 -0.19793 D25 -2.42404 -0.00003 0.00000 0.21685 0.21568 -2.20836 D26 2.97096 0.00010 0.00000 0.09480 0.09359 3.06455 D27 -1.29054 0.00004 0.00000 0.10148 0.10116 -1.18938 D28 0.83017 0.00018 0.00000 0.10468 0.10332 0.93349 D29 -1.18070 0.00003 0.00000 0.08643 0.08586 -1.09484 D30 0.84099 -0.00003 0.00000 0.09311 0.09343 0.93442 D31 2.96170 0.00011 0.00000 0.09631 0.09559 3.05729 D32 0.86831 -0.00003 0.00000 0.09068 0.09043 0.95874 D33 2.89000 -0.00009 0.00000 0.09736 0.09800 2.98800 D34 -1.27248 0.00005 0.00000 0.10056 0.10017 -1.17232 D35 -0.31614 -0.00017 0.00000 -0.22294 -0.22273 -0.53887 D36 1.81832 -0.00007 0.00000 -0.21604 -0.21655 1.60177 D37 -2.45094 -0.00007 0.00000 -0.22188 -0.22123 -2.67217 D38 -2.45449 -0.00005 0.00000 -0.21622 -0.21586 -2.67035 D39 -0.32003 0.00006 0.00000 -0.20932 -0.20968 -0.52971 D40 1.69390 0.00005 0.00000 -0.21516 -0.21436 1.47954 D41 1.79893 -0.00010 0.00000 -0.22140 -0.22192 1.57701 D42 -2.34980 0.00000 0.00000 -0.21450 -0.21574 -2.56554 D43 -0.33587 -0.00001 0.00000 -0.22034 -0.22042 -0.55629 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.345975 0.001800 NO RMS Displacement 0.098772 0.001200 NO Predicted change in Energy=-4.445745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250888 -0.626971 -0.250959 2 1 0 2.124422 -1.185817 -0.618744 3 6 0 1.254668 0.707484 -0.150021 4 1 0 2.126973 1.317651 -0.421871 5 6 0 0.088248 -1.441393 0.174926 6 1 0 0.046406 -2.386193 -0.431150 7 6 0 0.045601 1.422933 0.328644 8 1 0 0.063021 2.493709 -0.004867 9 6 0 -1.200800 0.746606 -0.206387 10 1 0 -2.107771 1.245644 0.226126 11 1 0 -1.242022 0.900737 -1.317968 12 6 0 -1.255763 -0.736516 0.095123 13 1 0 -1.799715 -0.897573 1.064373 14 1 0 -1.878356 -1.229071 -0.699926 15 1 0 0.030508 1.423564 1.452030 16 1 0 0.272651 -1.756212 1.241062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100290 0.000000 3 C 1.338273 2.135595 0.000000 4 H 2.139694 2.511199 1.098692 0.000000 5 C 1.482023 2.200281 2.466536 3.482082 0.000000 6 H 2.139652 2.407124 3.333132 4.248213 1.123266 7 C 2.447604 3.467654 1.484193 2.215055 2.868765 8 H 3.348168 4.262058 2.152136 2.411826 3.939288 9 C 2.810600 3.867997 2.456426 3.383283 2.567953 10 H 3.874904 4.953510 3.425944 4.284640 3.470632 11 H 3.112394 4.021887 2.763133 3.510974 3.079598 12 C 2.532799 3.483838 2.906457 3.991214 1.519732 13 H 3.333092 4.279582 3.657898 4.747106 2.156678 14 H 3.218115 4.003836 3.724041 4.754553 2.162864 15 H 2.931585 3.934647 2.139604 2.813874 3.137245 16 H 2.111460 2.685756 2.994874 3.956323 1.126837 6 7 8 9 10 6 H 0.000000 7 C 3.884164 0.000000 8 H 4.898514 1.121648 0.000000 9 C 3.379419 1.515649 2.165692 0.000000 10 H 4.273492 2.163088 2.514629 1.121919 0.000000 11 H 3.640111 2.154528 2.442320 1.122973 1.803526 12 C 2.166574 2.532055 3.490493 1.514457 2.161490 13 H 2.803701 3.054707 4.014206 2.162603 2.321838 14 H 2.261832 3.434049 4.255719 2.146150 2.652247 15 H 4.249808 1.123488 1.807987 2.173646 2.471180 16 H 1.801210 3.315271 4.433747 3.245037 3.963287 11 12 13 14 15 11 H 0.000000 12 C 2.162779 0.000000 13 H 3.036525 1.123062 0.000000 14 H 2.307158 1.123537 1.796893 0.000000 15 H 3.092825 2.856857 2.981219 3.912946 0.000000 16 H 3.987762 2.165411 2.250151 2.944851 3.195953 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 0.376645 1.390889 -0.169501 2 1 0 0.755654 2.377995 -0.473823 3 6 0 -0.933208 1.132299 -0.077905 4 1 0 -1.700745 1.887922 -0.294798 5 6 0 1.401175 0.379714 0.182999 6 1 0 2.332853 0.560425 -0.417873 7 6 0 -1.401000 -0.220802 0.313398 8 1 0 -2.457275 -0.386314 -0.025696 9 6 0 -0.501726 -1.275768 -0.299420 10 1 0 -0.815244 -2.288519 0.067655 11 1 0 -0.651771 -1.270836 -1.412313 12 6 0 0.966253 -1.065915 0.008116 13 1 0 1.234302 -1.632939 0.939729 14 1 0 1.564143 -1.527742 -0.823497 15 1 0 -1.391995 -0.311303 1.433198 16 1 0 1.681240 0.548808 1.261300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7289450 4.6210081 2.5972173 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1709796683 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000754 0.000601 -0.009649 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.116564609484E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9995 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 0.000510865 0.001485465 0.000816291 2 1 -0.000090625 0.000141147 0.000143470 3 6 0.000182584 -0.001260823 0.000074004 4 1 -0.000136435 -0.000123065 0.000036926 5 6 0.000445644 -0.000970036 -0.000391027 6 1 0.000080180 0.000407679 -0.000451759 7 6 0.000812690 0.000874589 -0.000626794 8 1 0.000164427 -0.000130596 -0.000001183 9 6 -0.001459522 0.000726096 0.000147124 10 1 0.000019085 -0.000192903 0.000044175 11 1 0.000268440 -0.000239678 0.000070211 12 6 -0.001227320 -0.000871384 -0.000047342 13 1 0.000465251 0.000658492 0.000248028 14 1 0.000104662 -0.000195273 0.000144600 15 1 0.000027947 -0.000141775 -0.000064530 16 1 -0.000167874 -0.000167935 -0.000142193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485465 RMS 0.000547378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175672 RMS 0.000266083 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.76D-04 DEPred=-4.45D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 2.9995D+00 Trust test= 1.07D+00 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- -0.00091 0.00088 0.00812 0.01643 0.01803 Eigenvalues --- 0.03032 0.03385 0.03437 0.03726 0.03855 Eigenvalues --- 0.04156 0.04301 0.04741 0.07129 0.07923 Eigenvalues --- 0.08211 0.08438 0.08486 0.09250 0.10012 Eigenvalues --- 0.11131 0.11240 0.11355 0.16764 0.17316 Eigenvalues --- 0.18312 0.30830 0.31620 0.31887 0.31907 Eigenvalues --- 0.31940 0.32000 0.33788 0.34523 0.35861 Eigenvalues --- 0.36567 0.38863 0.40356 0.41839 0.44117 Eigenvalues --- 0.50760 0.76251 Use linear search instead of GDIIS. RFO step: Lambda=-1.56253253D-03 EMin=-9.07733782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10683236 RMS(Int)= 0.01518764 Iteration 2 RMS(Cart)= 0.01431843 RMS(Int)= 0.00160022 Iteration 3 RMS(Cart)= 0.00018784 RMS(Int)= 0.00158961 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 -0.00019 0.00000 0.00308 0.00308 2.08232 R2 2.52897 -0.00118 0.00000 -0.01394 -0.01389 2.51508 R3 2.80062 0.00038 0.00000 -0.01010 -0.01074 2.78988 R4 2.07623 -0.00019 0.00000 0.00169 0.00169 2.07792 R5 2.80472 0.00003 0.00000 -0.00120 -0.00047 2.80424 R6 2.12266 -0.00010 0.00000 0.00206 0.00206 2.12472 R7 2.87188 0.00077 0.00000 -0.00189 -0.00265 2.86923 R8 2.12941 -0.00012 0.00000 -0.00185 -0.00185 2.12757 R9 2.11961 -0.00012 0.00000 -0.00251 -0.00251 2.11710 R10 2.86416 0.00096 0.00000 0.01808 0.01874 2.88290 R11 2.12308 -0.00006 0.00000 0.00097 0.00097 2.12405 R12 2.12012 -0.00008 0.00000 -0.00404 -0.00404 2.11608 R13 2.12211 -0.00011 0.00000 0.00054 0.00054 2.12265 R14 2.86191 0.00065 0.00000 0.00669 0.00667 2.86858 R15 2.12228 -0.00011 0.00000 0.00090 0.00090 2.12318 R16 2.12318 -0.00007 0.00000 -0.00403 -0.00403 2.11914 A1 2.12872 -0.00020 0.00000 -0.01652 -0.01392 2.11480 A2 2.02613 -0.00009 0.00000 -0.01901 -0.01645 2.00968 A3 2.12764 0.00030 0.00000 0.03570 0.03055 2.15818 A4 2.13809 -0.00012 0.00000 -0.01411 -0.01216 2.12593 A5 2.09751 0.00020 0.00000 0.02931 0.02538 2.12289 A6 2.04751 -0.00007 0.00000 -0.01522 -0.01326 2.03425 A7 1.91388 0.00000 0.00000 -0.02248 -0.02052 1.89336 A8 2.00845 0.00014 0.00000 0.02190 0.01538 2.02383 A9 1.87239 -0.00014 0.00000 0.00523 0.00725 1.87964 A10 1.90588 0.00003 0.00000 -0.00314 -0.00062 1.90526 A11 1.85626 0.00014 0.00000 -0.00010 -0.00090 1.85536 A12 1.90074 -0.00017 0.00000 -0.00262 -0.00159 1.89915 A13 1.93011 -0.00006 0.00000 -0.00535 -0.00452 1.92560 A14 1.91874 0.00024 0.00000 0.02792 0.02439 1.94313 A15 1.91102 -0.00023 0.00000 -0.02070 -0.01958 1.89144 A16 1.91113 0.00014 0.00000 0.00393 0.00520 1.91633 A17 1.87233 0.00008 0.00000 0.00370 0.00317 1.87550 A18 1.92003 -0.00018 0.00000 -0.01038 -0.00964 1.91039 A19 1.90734 0.00020 0.00000 0.00633 0.00796 1.91530 A20 1.89480 -0.00005 0.00000 -0.01131 -0.01041 1.88439 A21 1.97857 -0.00014 0.00000 0.02089 0.01668 1.99525 A22 1.86594 0.00010 0.00000 0.01454 0.01389 1.87982 A23 1.90659 0.00008 0.00000 -0.00517 -0.00409 1.90249 A24 1.90726 -0.00019 0.00000 -0.02551 -0.02426 1.88300 A25 2.01815 -0.00030 0.00000 0.00896 0.00320 2.02134 A26 1.89284 0.00008 0.00000 -0.00698 -0.00588 1.88696 A27 1.90063 0.00005 0.00000 0.00236 0.00433 1.90497 A28 1.90693 -0.00002 0.00000 -0.02986 -0.02833 1.87860 A29 1.88447 0.00008 0.00000 0.01037 0.01217 1.89664 A30 1.85402 0.00015 0.00000 0.01630 0.01561 1.86963 D1 -0.00587 -0.00002 0.00000 0.00421 0.00405 -0.00183 D2 3.12269 -0.00006 0.00000 0.00148 0.00071 3.12341 D3 3.09418 0.00010 0.00000 0.00907 0.00944 3.10362 D4 -0.06044 0.00005 0.00000 0.00635 0.00610 -0.05433 D5 -0.53885 -0.00007 0.00000 -0.18756 -0.18832 -0.72717 D6 -2.69522 -0.00021 0.00000 -0.18162 -0.18230 -2.87752 D7 1.47012 0.00002 0.00000 -0.19634 -0.19597 1.27415 D8 2.64198 -0.00018 0.00000 -0.19212 -0.19339 2.44859 D9 0.48561 -0.00031 0.00000 -0.18618 -0.18736 0.29824 D10 -1.63224 -0.00009 0.00000 -0.20090 -0.20103 -1.83327 D11 -2.76576 -0.00005 0.00000 0.11759 0.11848 -2.64728 D12 -0.65333 0.00024 0.00000 0.13737 0.13834 -0.51499 D13 1.45790 0.00002 0.00000 0.12898 0.12904 1.58694 D14 0.36346 -0.00010 0.00000 0.11499 0.11530 0.47877 D15 2.47590 0.00019 0.00000 0.13477 0.13517 2.61106 D16 -1.69606 -0.00002 0.00000 0.12638 0.12586 -1.57020 D17 -0.15221 0.00040 0.00000 0.21156 0.21130 0.05909 D18 -2.30030 0.00057 0.00000 0.25004 0.25068 -2.04962 D19 1.97246 0.00033 0.00000 0.23325 0.23306 2.20552 D20 -2.31282 0.00027 0.00000 0.22781 0.22780 -2.08502 D21 1.82228 0.00045 0.00000 0.26629 0.26717 2.08945 D22 -0.18815 0.00020 0.00000 0.24950 0.24956 0.06141 D23 1.95016 0.00019 0.00000 0.23110 0.23008 2.18024 D24 -0.19793 0.00037 0.00000 0.26957 0.26946 0.07152 D25 -2.20836 0.00012 0.00000 0.25279 0.25184 -1.95652 D26 3.06455 -0.00025 0.00000 -0.08967 -0.09006 2.97449 D27 -1.18938 -0.00005 0.00000 -0.07515 -0.07497 -1.26435 D28 0.93349 -0.00041 0.00000 -0.10193 -0.10239 0.83109 D29 -1.09484 -0.00008 0.00000 -0.07591 -0.07621 -1.17105 D30 0.93442 0.00012 0.00000 -0.06139 -0.06113 0.87329 D31 3.05729 -0.00024 0.00000 -0.08816 -0.08855 2.96874 D32 0.95874 -0.00001 0.00000 -0.07519 -0.07498 0.88376 D33 2.98800 0.00020 0.00000 -0.06067 -0.05990 2.92810 D34 -1.17232 -0.00017 0.00000 -0.08744 -0.08732 -1.25964 D35 -0.53887 0.00021 0.00000 -0.07585 -0.07472 -0.61359 D36 1.60177 0.00009 0.00000 -0.10231 -0.10214 1.49963 D37 -2.67217 0.00029 0.00000 -0.09307 -0.09222 -2.76439 D38 -2.67035 -0.00001 0.00000 -0.09449 -0.09356 -2.76391 D39 -0.52971 -0.00014 0.00000 -0.12095 -0.12099 -0.65070 D40 1.47954 0.00007 0.00000 -0.11171 -0.11107 1.36847 D41 1.57701 -0.00008 0.00000 -0.09459 -0.09437 1.48264 D42 -2.56554 -0.00020 0.00000 -0.12106 -0.12180 -2.68734 D43 -0.55629 0.00000 0.00000 -0.11181 -0.11188 -0.66817 Item Value Threshold Converged? Maximum Force 0.001176 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.442126 0.001800 NO RMS Displacement 0.113319 0.001200 NO Predicted change in Energy=-1.494203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258891 -0.621866 -0.190581 2 1 0 2.168933 -1.174436 -0.474680 3 6 0 1.263068 0.704938 -0.086057 4 1 0 2.169038 1.298403 -0.276076 5 6 0 0.079930 -1.461732 0.099687 6 1 0 0.031409 -2.284470 -0.665113 7 6 0 0.037964 1.461170 0.273551 8 1 0 0.072366 2.490409 -0.167587 9 6 0 -1.219394 0.738103 -0.199279 10 1 0 -2.125797 1.234092 0.232384 11 1 0 -1.275931 0.836129 -1.316824 12 6 0 -1.255617 -0.740695 0.141487 13 1 0 -1.674277 -0.840704 1.179304 14 1 0 -1.971518 -1.251907 -0.553992 15 1 0 0.006811 1.574283 1.391412 16 1 0 0.253083 -1.963131 1.092752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101917 0.000000 3 C 1.330922 2.122185 0.000000 4 H 2.126760 2.480802 1.099585 0.000000 5 C 1.476340 2.185491 2.475637 3.481941 0.000000 6 H 2.120412 2.416082 3.284639 4.190201 1.124354 7 C 2.458683 3.470922 1.483942 2.206821 2.928369 8 H 3.330860 4.233319 2.147632 2.414266 3.961176 9 C 2.826922 3.900566 2.485264 3.435303 2.572334 10 H 3.883245 4.974500 3.444679 4.325306 3.485729 11 H 3.133607 4.076599 2.824626 3.628314 3.020766 12 C 2.539123 3.506471 2.912973 4.007561 1.518331 13 H 3.244681 4.197298 3.552203 4.633032 2.151394 14 H 3.311279 4.141936 3.809299 4.870885 2.163276 15 H 2.982194 3.963903 2.125290 2.744422 3.300195 16 H 2.111299 2.597954 3.086787 4.022707 1.125859 6 7 8 9 10 6 H 0.000000 7 C 3.861470 0.000000 8 H 4.800904 1.120322 0.000000 9 C 3.304157 1.525563 2.177206 0.000000 10 H 4.223661 2.176033 2.563246 1.119779 0.000000 11 H 3.445577 2.155525 2.423900 1.123259 1.811268 12 C 2.165705 2.557147 3.507007 1.517985 2.159921 13 H 2.897533 3.008452 3.995146 2.144771 2.324931 14 H 2.256159 3.476152 4.281553 2.156769 2.611968 15 H 4.372628 1.124001 1.809437 2.175563 2.450937 16 H 1.800690 3.527492 4.631968 3.336794 4.076951 11 12 13 14 15 11 H 0.000000 12 C 2.147896 0.000000 13 H 3.033332 1.123540 0.000000 14 H 2.329302 1.121402 1.806033 0.000000 15 H 3.086234 2.918075 2.950121 3.960522 0.000000 16 H 3.997473 2.162274 2.232051 2.857701 3.558531 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 0.401995 1.385896 -0.131595 2 1 0 0.791905 2.390377 -0.362268 3 6 0 -0.906320 1.158661 -0.041997 4 1 0 -1.645174 1.959110 -0.191884 5 6 0 1.429967 0.353494 0.107153 6 1 0 2.250734 0.486012 -0.649782 7 6 0 -1.443343 -0.194480 0.245581 8 1 0 -2.462317 -0.312627 -0.204810 9 6 0 -0.515276 -1.283778 -0.283063 10 1 0 -0.850405 -2.282807 0.095798 11 1 0 -0.599572 -1.297330 -1.403072 12 6 0 0.947215 -1.085620 0.072084 13 1 0 1.114712 -1.535133 1.088069 14 1 0 1.574699 -1.666478 -0.653458 15 1 0 -1.552134 -0.303171 1.359013 16 1 0 1.892125 0.557004 1.113410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7276684 4.5831431 2.5496928 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 144.9219571274 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.004333 0.003139 0.010226 Ang= 1.32 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) = -0.122121565277E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9994 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 0.003317159 -0.004709690 0.000583231 2 1 0.000242852 -0.000244132 0.000081569 3 6 -0.002588408 0.008016943 -0.001756747 4 1 0.000171955 0.000505835 0.000245779 5 6 -0.002652396 -0.003335971 -0.002533918 6 1 -0.000428547 -0.000264082 -0.000411629 7 6 -0.004792878 -0.006386344 0.002060367 8 1 -0.000806821 -0.000068937 -0.000561540 9 6 0.007490506 -0.000774149 -0.004695966 10 1 0.000386743 0.000785460 0.000171897 11 1 -0.000606265 0.001557648 0.000025859 12 6 0.002015916 0.005343277 0.006305798 13 1 -0.000840884 -0.001102094 0.000029275 14 1 -0.000303567 0.000280126 0.000093617 15 1 -0.000610232 0.000797155 0.000120695 16 1 0.000004867 -0.000401048 0.000241713 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016943 RMS 0.002739012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007574504 RMS 0.001364425 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.56D-04 DEPred=-1.49D-03 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00245 0.00816 0.01666 0.01806 Eigenvalues --- 0.03091 0.03429 0.03704 0.03843 0.04151 Eigenvalues --- 0.04178 0.04703 0.06039 0.07174 0.08074 Eigenvalues --- 0.08254 0.08478 0.08514 0.09385 0.10007 Eigenvalues --- 0.11133 0.11238 0.11354 0.16763 0.16951 Eigenvalues --- 0.18156 0.31431 0.31884 0.31903 0.31934 Eigenvalues --- 0.31999 0.33007 0.34086 0.34528 0.35910 Eigenvalues --- 0.36536 0.39226 0.41318 0.43185 0.46136 Eigenvalues --- 0.55005 0.83328 RFO step: Lambda=-1.32842703D-03 EMin= 1.24707484D-04 Quartic linear search produced a step of 0.23656. Iteration 1 RMS(Cart)= 0.08412779 RMS(Int)= 0.00439868 Iteration 2 RMS(Cart)= 0.00509680 RMS(Int)= 0.00146613 Iteration 3 RMS(Cart)= 0.00001196 RMS(Int)= 0.00146608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08232 0.00030 0.00073 0.00060 0.00133 2.08365 R2 2.51508 0.00651 -0.00329 0.00271 0.00011 2.51519 R3 2.78988 0.00275 -0.00254 0.00262 -0.00036 2.78952 R4 2.07792 0.00037 0.00040 0.00033 0.00073 2.07864 R5 2.80424 -0.00172 -0.00011 0.00000 0.00113 2.80537 R6 2.12472 0.00049 0.00049 0.00000 0.00049 2.12521 R7 2.86923 0.00050 -0.00063 0.00109 -0.00081 2.86842 R8 2.12757 0.00039 -0.00044 0.00021 -0.00023 2.12734 R9 2.11710 0.00013 -0.00059 0.00042 -0.00018 2.11692 R10 2.88290 -0.00757 0.00443 -0.00470 0.00033 2.88323 R11 2.12405 0.00022 0.00023 0.00015 0.00038 2.12443 R12 2.11608 0.00010 -0.00096 0.00089 -0.00007 2.11601 R13 2.12265 0.00014 0.00013 -0.00128 -0.00116 2.12150 R14 2.86858 -0.00127 0.00158 -0.00364 -0.00278 2.86580 R15 2.12318 0.00044 0.00021 -0.00090 -0.00069 2.12250 R16 2.11914 0.00001 -0.00095 0.00092 -0.00003 2.11911 A1 2.11480 0.00113 -0.00329 -0.00148 -0.00284 2.11196 A2 2.00968 0.00089 -0.00389 -0.00474 -0.00670 2.00298 A3 2.15818 -0.00200 0.00723 0.00652 0.00983 2.16801 A4 2.12593 0.00054 -0.00288 -0.00109 -0.00285 2.12308 A5 2.12289 -0.00028 0.00600 0.00215 0.00591 2.12881 A6 2.03425 -0.00026 -0.00314 -0.00109 -0.00310 2.03114 A7 1.89336 0.00082 -0.00485 0.00043 -0.00258 1.89078 A8 2.02383 -0.00190 0.00364 -0.00342 -0.00630 2.01752 A9 1.87964 0.00068 0.00172 -0.00060 0.00335 1.88299 A10 1.90526 0.00068 -0.00015 0.00517 0.00705 1.91231 A11 1.85536 -0.00023 -0.00021 -0.00004 -0.00105 1.85431 A12 1.89915 0.00006 -0.00038 -0.00138 -0.00018 1.89897 A13 1.92560 -0.00041 -0.00107 0.00013 -0.00012 1.92548 A14 1.94313 0.00117 0.00577 -0.00405 -0.00002 1.94311 A15 1.89144 0.00065 -0.00463 0.00324 -0.00120 1.89024 A16 1.91633 -0.00139 0.00123 0.00139 0.00322 1.91955 A17 1.87550 0.00015 0.00075 -0.00052 -0.00001 1.87549 A18 1.91039 -0.00018 -0.00228 -0.00005 -0.00197 1.90842 A19 1.91530 -0.00149 0.00188 -0.00077 0.00241 1.91771 A20 1.88439 0.00022 -0.00246 0.01055 0.00910 1.89349 A21 1.99525 0.00043 0.00395 -0.01844 -0.01856 1.97669 A22 1.87982 -0.00028 0.00329 0.00000 0.00266 1.88249 A23 1.90249 -0.00012 -0.00097 0.00097 0.00150 1.90399 A24 1.88300 0.00125 -0.00574 0.00884 0.00398 1.88698 A25 2.02134 0.00157 0.00076 -0.00832 -0.01418 2.00716 A26 1.88696 0.00001 -0.00139 0.00998 0.01027 1.89723 A27 1.90497 -0.00083 0.00103 -0.00328 -0.00017 1.90479 A28 1.87860 0.00033 -0.00670 0.00569 0.00070 1.87930 A29 1.89664 -0.00099 0.00288 -0.00308 0.00201 1.89865 A30 1.86963 -0.00016 0.00369 -0.00027 0.00250 1.87213 D1 -0.00183 -0.00047 0.00096 -0.00481 -0.00389 -0.00571 D2 3.12341 -0.00041 0.00017 -0.00700 -0.00690 3.11651 D3 3.10362 -0.00007 0.00223 0.00544 0.00798 3.11160 D4 -0.05433 -0.00001 0.00144 0.00325 0.00497 -0.04936 D5 -0.72717 -0.00052 -0.04455 -0.08208 -0.12724 -0.85441 D6 -2.87752 -0.00072 -0.04312 -0.08681 -0.13000 -3.00751 D7 1.27415 -0.00003 -0.04636 -0.08221 -0.12805 1.14610 D8 2.44859 -0.00091 -0.04575 -0.09181 -0.13849 2.31011 D9 0.29824 -0.00111 -0.04432 -0.09654 -0.14124 0.15700 D10 -1.83327 -0.00041 -0.04756 -0.09195 -0.13929 -1.97257 D11 -2.64728 0.00043 0.02803 0.02333 0.05152 -2.59576 D12 -0.51499 -0.00082 0.03273 0.02243 0.05553 -0.45946 D13 1.58694 0.00010 0.03053 0.02198 0.05231 1.63925 D14 0.47877 0.00049 0.02728 0.02125 0.04866 0.52743 D15 2.61106 -0.00076 0.03198 0.02034 0.05267 2.66373 D16 -1.57020 0.00016 0.02977 0.01990 0.04945 -1.52075 D17 0.05909 0.00101 0.04999 0.15544 0.20480 0.26389 D18 -2.04962 -0.00047 0.05930 0.14606 0.20569 -1.84394 D19 2.20552 0.00016 0.05513 0.14267 0.19713 2.40265 D20 -2.08502 0.00075 0.05389 0.15320 0.20717 -1.87785 D21 2.08945 -0.00073 0.06320 0.14383 0.20806 2.29751 D22 0.06141 -0.00010 0.05904 0.14043 0.19950 0.26091 D23 2.18024 0.00062 0.05443 0.15119 0.20467 2.38491 D24 0.07152 -0.00086 0.06374 0.14181 0.20555 0.27708 D25 -1.95652 -0.00023 0.05958 0.13842 0.19700 -1.75952 D26 2.97449 0.00098 -0.02130 0.03003 0.00797 2.98246 D27 -1.26435 -0.00005 -0.01774 0.03561 0.01775 -1.24660 D28 0.83109 0.00198 -0.02422 0.04258 0.01736 0.84845 D29 -1.17105 0.00029 -0.01803 0.02841 0.01004 -1.16102 D30 0.87329 -0.00074 -0.01446 0.03400 0.01982 0.89311 D31 2.96874 0.00128 -0.02095 0.04097 0.01942 2.98816 D32 0.88376 -0.00046 -0.01774 0.02857 0.01075 0.89451 D33 2.92810 -0.00149 -0.01417 0.03416 0.02054 2.94864 D34 -1.25964 0.00054 -0.02066 0.04113 0.02014 -1.23950 D35 -0.61359 -0.00225 -0.01767 -0.13271 -0.14970 -0.76329 D36 1.49963 -0.00095 -0.02416 -0.12100 -0.14530 1.35432 D37 -2.76439 -0.00148 -0.02182 -0.11991 -0.14096 -2.90534 D38 -2.76391 -0.00051 -0.02213 -0.11940 -0.14101 -2.90492 D39 -0.65070 0.00079 -0.02862 -0.10770 -0.13661 -0.78731 D40 1.36847 0.00026 -0.02627 -0.10660 -0.13226 1.23621 D41 1.48264 -0.00080 -0.02233 -0.12477 -0.14717 1.33546 D42 -2.68734 0.00050 -0.02881 -0.11307 -0.14277 -2.83011 D43 -0.66817 -0.00003 -0.02647 -0.11197 -0.13842 -0.80659 Item Value Threshold Converged? Maximum Force 0.007575 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.318588 0.001800 NO RMS Displacement 0.085172 0.001200 NO Predicted change in Energy=-8.851046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259847 -0.619297 -0.160872 2 1 0 2.184189 -1.168662 -0.404923 3 6 0 1.261150 0.706405 -0.042438 4 1 0 2.179249 1.296961 -0.177610 5 6 0 0.070890 -1.469840 0.044014 6 1 0 -0.001698 -2.189715 -0.816952 7 6 0 0.023342 1.470285 0.254504 8 1 0 0.068634 2.484131 -0.219812 9 6 0 -1.217847 0.724623 -0.226447 10 1 0 -2.139474 1.235119 0.152793 11 1 0 -1.241804 0.759620 -1.348293 12 6 0 -1.245356 -0.730249 0.200643 13 1 0 -1.550413 -0.762784 1.281109 14 1 0 -2.038763 -1.263688 -0.385402 15 1 0 -0.040338 1.620836 1.366757 16 1 0 0.247351 -2.095160 0.963319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102620 0.000000 3 C 1.330982 2.121149 0.000000 4 H 2.125471 2.476085 1.099970 0.000000 5 C 1.476151 2.181349 2.481982 3.485611 0.000000 6 H 2.118526 2.447533 3.253024 4.161995 1.124611 7 C 2.463297 3.473923 1.484539 2.205606 2.948033 8 H 3.324715 4.225250 2.147991 2.421951 3.962763 9 C 2.819467 3.897465 2.485884 3.445318 2.559231 10 H 3.884924 4.978280 3.447013 4.331785 3.494903 11 H 3.093483 4.042975 2.823627 3.655521 2.938056 12 C 2.533583 3.510084 2.899247 3.997571 1.517903 13 H 3.161876 4.117608 3.437322 4.503420 2.158462 14 H 3.368454 4.224066 3.858539 4.938798 2.162761 15 H 3.007046 3.983550 2.125061 2.723330 3.363674 16 H 2.113558 2.545943 3.144535 4.066994 1.125738 6 7 8 9 10 6 H 0.000000 7 C 3.813691 0.000000 8 H 4.712362 1.120228 0.000000 9 C 3.212644 1.525738 2.179666 0.000000 10 H 4.152105 2.177940 2.564099 1.119743 0.000000 11 H 3.243264 2.162082 2.442264 1.122647 1.812504 12 C 2.170765 2.540639 3.497941 1.516515 2.159725 13 H 2.972626 2.918427 3.926389 2.143760 2.368904 14 H 2.278902 3.483729 4.302870 2.156978 2.558092 15 H 4.392081 1.124200 1.809517 2.174402 2.455373 16 H 1.800091 3.642114 4.733037 3.393159 4.176679 11 12 13 14 15 11 H 0.000000 12 C 2.149168 0.000000 13 H 3.053965 1.123176 0.000000 14 H 2.378251 1.121384 1.807388 0.000000 15 H 3.091393 2.887818 2.822996 3.922276 0.000000 16 H 3.963697 2.161672 2.260127 2.781494 3.748888 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 0.461234 1.366439 -0.112681 2 1 0 0.891243 2.362830 -0.307792 3 6 0 -0.854937 1.195187 -0.013277 4 1 0 -1.555782 2.036707 -0.116206 5 6 0 1.453654 0.286105 0.051642 6 1 0 2.184308 0.344205 -0.801306 7 6 0 -1.458499 -0.141297 0.217756 8 1 0 -2.465802 -0.202602 -0.268549 9 6 0 -0.557599 -1.255331 -0.306825 10 1 0 -0.950560 -2.250297 0.024004 11 1 0 -0.579626 -1.232310 -1.429020 12 6 0 0.885321 -1.118646 0.139397 13 1 0 0.946914 -1.466133 1.205692 14 1 0 1.519932 -1.810903 -0.473425 15 1 0 -1.609343 -0.274119 1.323844 16 1 0 2.043670 0.497877 0.986692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7471363 4.5821100 2.5541320 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 144.9836337830 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.001477 0.001932 0.021847 Ang= 2.52 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) = -0.135152934576E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9994 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 0.004124013 -0.004758839 0.000710423 2 1 0.000263128 -0.000051967 0.000291571 3 6 -0.002970025 0.007876810 -0.002076438 4 1 0.000082274 0.000467312 0.000388960 5 6 -0.003140572 -0.003060930 -0.002078140 6 1 -0.000685584 0.000213317 -0.000636871 7 6 -0.004576194 -0.006226342 0.002003502 8 1 -0.000755345 -0.000205388 -0.000731363 9 6 0.007426858 -0.000470419 -0.003709889 10 1 0.000447681 0.000823597 0.000076210 11 1 -0.000418904 0.001677772 -0.000019282 12 6 0.001698116 0.004438696 0.005014395 13 1 -0.000304289 -0.001178806 0.000277529 14 1 -0.000291953 0.000016015 0.000332076 15 1 -0.000595030 0.000902534 0.000013197 16 1 -0.000304175 -0.000463363 0.000144120 ------------------------------------------------------------------- Cartesian Forces: Max 0.007876810 RMS 0.002618887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007627917 RMS 0.001354283 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.30D-03 DEPred=-8.85D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-01 DXNew= 1.4270D+00 2.4749D+00 Trust test= 1.47D+00 RLast= 8.25D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00049 0.00161 0.00792 0.01642 0.01675 Eigenvalues --- 0.02159 0.03133 0.03428 0.03702 0.03843 Eigenvalues --- 0.04125 0.04214 0.04810 0.07117 0.07769 Eigenvalues --- 0.08185 0.08443 0.08471 0.09255 0.09918 Eigenvalues --- 0.11115 0.11215 0.11346 0.14863 0.15955 Eigenvalues --- 0.17936 0.28139 0.31658 0.31887 0.31900 Eigenvalues --- 0.31930 0.31999 0.33718 0.34371 0.35486 Eigenvalues --- 0.36465 0.37435 0.38868 0.41546 0.43219 Eigenvalues --- 0.51055 0.74775 RFO step: Lambda=-2.99096471D-03 EMin=-4.85149684D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09619510 RMS(Int)= 0.02064998 Iteration 2 RMS(Cart)= 0.02215766 RMS(Int)= 0.00287977 Iteration 3 RMS(Cart)= 0.00040352 RMS(Int)= 0.00286582 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00286582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08365 0.00018 0.00000 -0.00181 -0.00181 2.08184 R2 2.51519 0.00632 0.00000 0.02559 0.02788 2.54307 R3 2.78952 0.00327 0.00000 0.02326 0.02338 2.81290 R4 2.07864 0.00027 0.00000 0.00131 0.00131 2.07995 R5 2.80537 -0.00202 0.00000 -0.00576 -0.00337 2.80200 R6 2.12521 0.00040 0.00000 -0.00090 -0.00090 2.12430 R7 2.86842 0.00004 0.00000 0.00379 0.00142 2.86984 R8 2.12734 0.00033 0.00000 0.00101 0.00101 2.12834 R9 2.11692 0.00009 0.00000 0.00814 0.00814 2.12507 R10 2.88323 -0.00763 0.00000 -0.04616 -0.04607 2.83716 R11 2.12443 0.00017 0.00000 0.00045 0.00045 2.12488 R12 2.11601 0.00003 0.00000 0.00985 0.00985 2.12585 R13 2.12150 0.00008 0.00000 -0.00478 -0.00478 2.11671 R14 2.86580 -0.00059 0.00000 -0.02049 -0.02269 2.84311 R15 2.12250 0.00038 0.00000 -0.00307 -0.00307 2.11943 R16 2.11911 0.00003 0.00000 0.00785 0.00785 2.12696 A1 2.11196 0.00110 0.00000 0.00725 0.00980 2.12176 A2 2.00298 0.00123 0.00000 0.00285 0.00537 2.00836 A3 2.16801 -0.00232 0.00000 -0.00948 -0.01498 2.15304 A4 2.12308 0.00050 0.00000 0.00115 0.00258 2.12566 A5 2.12881 -0.00013 0.00000 0.00212 -0.00094 2.12786 A6 2.03114 -0.00037 0.00000 -0.00291 -0.00149 2.02965 A7 1.89078 0.00074 0.00000 0.01958 0.02257 1.91335 A8 2.01752 -0.00148 0.00000 -0.03217 -0.04285 1.97467 A9 1.88299 0.00079 0.00000 0.00175 0.00516 1.88816 A10 1.91231 0.00029 0.00000 0.00625 0.00848 1.92080 A11 1.85431 -0.00002 0.00000 0.00691 0.00547 1.85978 A12 1.89897 -0.00021 0.00000 0.00063 0.00426 1.90323 A13 1.92548 -0.00041 0.00000 -0.01005 -0.00798 1.91749 A14 1.94311 0.00128 0.00000 -0.00354 -0.00593 1.93718 A15 1.89024 0.00055 0.00000 0.02856 0.02753 1.91777 A16 1.91955 -0.00141 0.00000 -0.01682 -0.01630 1.90326 A17 1.87549 0.00018 0.00000 -0.01023 -0.01037 1.86511 A18 1.90842 -0.00020 0.00000 0.01282 0.01319 1.92161 A19 1.91771 -0.00161 0.00000 -0.02623 -0.02516 1.89255 A20 1.89349 0.00011 0.00000 0.04760 0.05115 1.94465 A21 1.97669 0.00057 0.00000 -0.05664 -0.06527 1.91142 A22 1.88249 -0.00023 0.00000 -0.01999 -0.02098 1.86150 A23 1.90399 -0.00001 0.00000 0.00108 0.00266 1.90665 A24 1.88698 0.00119 0.00000 0.05699 0.05849 1.94547 A25 2.00716 0.00109 0.00000 -0.01905 -0.03435 1.97281 A26 1.89723 -0.00016 0.00000 0.03271 0.03708 1.93431 A27 1.90479 -0.00079 0.00000 -0.02488 -0.02173 1.88307 A28 1.87930 0.00062 0.00000 0.04888 0.05287 1.93217 A29 1.89865 -0.00063 0.00000 -0.02121 -0.01759 1.88106 A30 1.87213 -0.00017 0.00000 -0.01557 -0.01706 1.85507 D1 -0.00571 -0.00040 0.00000 -0.02246 -0.02176 -0.02747 D2 3.11651 -0.00023 0.00000 0.00038 0.00252 3.11903 D3 3.11160 0.00005 0.00000 0.01086 0.01183 3.12343 D4 -0.04936 0.00022 0.00000 0.03370 0.03611 -0.01325 D5 -0.85441 -0.00073 0.00000 -0.17139 -0.17200 -1.02641 D6 -3.00751 -0.00064 0.00000 -0.17221 -0.17003 3.10564 D7 1.14610 0.00003 0.00000 -0.15249 -0.15102 0.99509 D8 2.31011 -0.00115 0.00000 -0.20291 -0.20367 2.10643 D9 0.15700 -0.00107 0.00000 -0.20373 -0.20170 -0.04471 D10 -1.97257 -0.00040 0.00000 -0.18401 -0.18269 -2.15526 D11 -2.59576 0.00044 0.00000 0.04133 0.04040 -2.55536 D12 -0.45946 -0.00076 0.00000 0.01046 0.01044 -0.44901 D13 1.63925 0.00012 0.00000 0.04254 0.04133 1.68058 D14 0.52743 0.00061 0.00000 0.06307 0.06345 0.59088 D15 2.66373 -0.00059 0.00000 0.03220 0.03350 2.69723 D16 -1.52075 0.00029 0.00000 0.06429 0.06439 -1.45636 D17 0.26389 0.00086 0.00000 0.30856 0.30665 0.57055 D18 -1.84394 -0.00054 0.00000 0.23387 0.23377 -1.61016 D19 2.40265 0.00019 0.00000 0.24796 0.24606 2.64871 D20 -1.87785 0.00072 0.00000 0.30107 0.30137 -1.57648 D21 2.29751 -0.00068 0.00000 0.22638 0.22849 2.52600 D22 0.26091 0.00006 0.00000 0.24047 0.24078 0.50169 D23 2.38491 0.00071 0.00000 0.28903 0.28764 2.67254 D24 0.27708 -0.00070 0.00000 0.21434 0.21475 0.49183 D25 -1.75952 0.00004 0.00000 0.22843 0.22704 -1.53248 D26 2.98246 0.00093 0.00000 0.04529 0.04335 3.02581 D27 -1.24660 -0.00021 0.00000 0.03410 0.03275 -1.21385 D28 0.84845 0.00172 0.00000 0.10279 0.09823 0.94668 D29 -1.16102 0.00030 0.00000 0.01839 0.01838 -1.14263 D30 0.89311 -0.00083 0.00000 0.00721 0.00778 0.90090 D31 2.98816 0.00110 0.00000 0.07590 0.07326 3.06142 D32 0.89451 -0.00043 0.00000 0.00370 0.00395 0.89846 D33 2.94864 -0.00156 0.00000 -0.00749 -0.00665 2.94199 D34 -1.23950 0.00037 0.00000 0.06120 0.05882 -1.18068 D35 -0.76329 -0.00214 0.00000 -0.27141 -0.27010 -1.03339 D36 1.35432 -0.00118 0.00000 -0.20575 -0.20585 1.14848 D37 -2.90534 -0.00138 0.00000 -0.20904 -0.20737 -3.11271 D38 -2.90492 -0.00045 0.00000 -0.19952 -0.19888 -3.10380 D39 -0.78731 0.00050 0.00000 -0.13386 -0.13463 -0.92194 D40 1.23621 0.00030 0.00000 -0.13715 -0.13615 1.10006 D41 1.33546 -0.00083 0.00000 -0.20799 -0.20882 1.12665 D42 -2.83011 0.00013 0.00000 -0.14232 -0.14456 -2.97467 D43 -0.80659 -0.00007 0.00000 -0.14561 -0.14609 -0.95268 Item Value Threshold Converged? Maximum Force 0.007628 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.460800 0.001800 NO RMS Displacement 0.113988 0.001200 NO Predicted change in Energy=-2.919830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271820 -0.629777 -0.126196 2 1 0 2.208325 -1.174838 -0.324992 3 6 0 1.250070 0.709537 0.003310 4 1 0 2.168447 1.313057 -0.058381 5 6 0 0.055218 -1.481626 -0.026556 6 1 0 -0.084804 -2.053464 -0.984193 7 6 0 -0.009902 1.453593 0.242915 8 1 0 0.037371 2.457545 -0.261496 9 6 0 -1.191925 0.694338 -0.286643 10 1 0 -2.129182 1.233526 0.023751 11 1 0 -1.192730 0.667721 -1.406443 12 6 0 -1.201166 -0.692284 0.297085 13 1 0 -1.374608 -0.655180 1.404524 14 1 0 -2.078718 -1.243946 -0.141557 15 1 0 -0.136357 1.647067 1.343342 16 1 0 0.227100 -2.246684 0.781918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101660 0.000000 3 C 1.345736 2.139370 0.000000 4 H 2.140827 2.502458 1.100663 0.000000 5 C 1.488521 2.195233 2.495948 3.503855 0.000000 6 H 2.145571 2.542631 3.223543 4.155446 1.124133 7 C 2.473758 3.485928 1.482753 2.203573 2.948281 8 H 3.327721 4.232172 2.143897 2.427466 3.946211 9 C 2.801617 3.880333 2.459195 3.424473 2.521473 10 H 3.880875 4.973510 3.419696 4.299149 3.485138 11 H 3.065377 4.016433 2.820713 3.678483 2.842737 12 C 2.509728 3.499209 2.839007 3.937263 1.518652 13 H 3.057340 4.012316 3.273344 4.308977 2.185270 14 H 3.406397 4.291521 3.862370 4.958184 2.150209 15 H 3.053935 4.030387 2.144021 2.718182 3.420824 16 H 2.128497 2.509851 3.223653 4.140855 1.126271 6 7 8 9 10 6 H 0.000000 7 C 3.716296 0.000000 8 H 4.570167 1.124538 0.000000 9 C 3.043470 1.501359 2.149582 0.000000 10 H 3.999967 2.141917 2.504704 1.124953 0.000000 11 H 2.968273 2.176478 2.455101 1.120116 1.800703 12 C 2.177326 2.454961 3.430367 1.504508 2.155150 13 H 3.053648 2.767432 3.802416 2.171317 2.458277 14 H 2.311070 3.421189 4.265355 2.136444 2.483493 15 H 4.371957 1.124439 1.806256 2.163046 2.425632 16 H 1.803820 3.746831 4.822290 3.435849 4.270684 11 12 13 14 15 11 H 0.000000 12 C 2.179838 0.000000 13 H 3.112022 1.121552 0.000000 14 H 2.457515 1.125537 1.797995 0.000000 15 H 3.104249 2.775074 2.614832 3.786244 0.000000 16 H 3.911342 2.165909 2.342219 2.678635 3.950771 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 0.706775 1.268516 -0.089433 2 1 0 1.304688 2.180706 -0.244559 3 6 0 -0.633974 1.314561 0.016762 4 1 0 -1.186332 2.265831 -0.021254 5 6 0 1.490431 0.004871 -0.020295 6 1 0 2.071765 -0.131509 -0.972727 7 6 0 -1.448598 0.088880 0.197456 8 1 0 -2.438996 0.208353 -0.321604 9 6 0 -0.743788 -1.112750 -0.362371 10 1 0 -1.337962 -2.029999 -0.095667 11 1 0 -0.696340 -1.074939 -1.480843 12 6 0 0.629215 -1.217789 0.243742 13 1 0 0.562221 -1.428471 1.343289 14 1 0 1.141324 -2.107620 -0.217538 15 1 0 -1.669071 -0.066213 1.289107 16 1 0 2.248340 0.106127 0.806632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8115710 4.6060262 2.6054984 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3461108464 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995985 0.001395 0.002366 0.089474 Ang= 10.27 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) = -0.140697533774E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9994 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 -0.002665435 0.008699932 0.000060806 2 1 -0.000314769 0.000949963 0.000751201 3 6 0.001893672 -0.012940658 0.000370553 4 1 -0.000409673 -0.000940865 -0.000038893 5 6 0.004762832 0.003973823 0.004194934 6 1 0.000677280 0.002025306 -0.000139244 7 6 0.009839044 0.011338943 -0.002844283 8 1 0.001250619 0.000110962 0.000725538 9 6 -0.011186059 0.003663908 0.004391344 10 1 -0.000807453 -0.001006253 -0.001192972 11 1 0.002385044 -0.001655920 0.000396265 12 6 -0.008383157 -0.014388456 -0.006847806 13 1 0.003098393 0.001690653 -0.000531612 14 1 -0.000509173 -0.001027433 0.001758431 15 1 0.000950802 -0.000753777 -0.000051264 16 1 -0.000581966 0.000259874 -0.001002997 ------------------------------------------------------------------- Cartesian Forces: Max 0.014388456 RMS 0.004713830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013109222 RMS 0.002475222 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.54D-04 DEPred=-2.92D-03 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.08D+00 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00077 0.00215 0.00805 0.01664 0.01786 Eigenvalues --- 0.03058 0.03410 0.03680 0.03837 0.04057 Eigenvalues --- 0.04082 0.04279 0.04802 0.07114 0.07663 Eigenvalues --- 0.08173 0.08463 0.08469 0.09258 0.10004 Eigenvalues --- 0.11067 0.11196 0.11339 0.14523 0.14824 Eigenvalues --- 0.17729 0.28295 0.31799 0.31894 0.31925 Eigenvalues --- 0.31998 0.32190 0.33341 0.34360 0.35103 Eigenvalues --- 0.36376 0.36975 0.39036 0.42081 0.42955 Eigenvalues --- 0.52032 0.75111 RFO step: Lambda=-2.54707387D-03 EMin=-7.67827537D-04 Quartic linear search produced a step of -0.39514. Iteration 1 RMS(Cart)= 0.07013846 RMS(Int)= 0.00291694 Iteration 2 RMS(Cart)= 0.00322795 RMS(Int)= 0.00120894 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00120894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08184 -0.00087 0.00072 0.00193 0.00265 2.08449 R2 2.54307 -0.01094 -0.01102 -0.01418 -0.02604 2.51703 R3 2.81290 -0.00201 -0.00924 -0.01552 -0.02470 2.78819 R4 2.07995 -0.00086 -0.00052 0.00079 0.00028 2.08023 R5 2.80200 0.00140 0.00133 0.00767 0.00800 2.81000 R6 2.12430 -0.00100 0.00036 0.00173 0.00209 2.12639 R7 2.86984 -0.00055 -0.00056 -0.01131 -0.01092 2.85892 R8 2.12834 -0.00099 -0.00040 -0.00305 -0.00345 2.12489 R9 2.12507 -0.00017 -0.00322 -0.00445 -0.00767 2.11740 R10 2.83716 0.01311 0.01820 0.03254 0.05065 2.88780 R11 2.12488 -0.00029 -0.00018 -0.00004 -0.00022 2.12466 R12 2.12585 -0.00014 -0.00389 -0.00706 -0.01095 2.11490 R13 2.11671 -0.00036 0.00189 0.00124 0.00313 2.11984 R14 2.84311 0.00703 0.00897 0.01060 0.02038 2.86349 R15 2.11943 -0.00095 0.00121 0.00066 0.00187 2.12130 R16 2.12696 0.00022 -0.00310 -0.00647 -0.00957 2.11739 A1 2.12176 -0.00251 -0.00387 -0.00501 -0.00918 2.11258 A2 2.00836 -0.00112 -0.00212 -0.00102 -0.00341 2.00494 A3 2.15304 0.00363 0.00592 0.00597 0.01261 2.16565 A4 2.12566 -0.00144 -0.00102 -0.00629 -0.00707 2.11859 A5 2.12786 0.00170 0.00037 0.01256 0.01249 2.14035 A6 2.02965 -0.00026 0.00059 -0.00626 -0.00546 2.02420 A7 1.91335 -0.00196 -0.00892 -0.01193 -0.02148 1.89187 A8 1.97467 0.00355 0.01693 -0.00943 0.00985 1.98452 A9 1.88816 -0.00062 -0.00204 0.01750 0.01473 1.90289 A10 1.92080 -0.00081 -0.00335 0.00606 0.00303 1.92383 A11 1.85978 0.00081 -0.00216 0.00029 -0.00143 1.85835 A12 1.90323 -0.00112 -0.00168 -0.00166 -0.00510 1.89813 A13 1.91749 0.00061 0.00315 0.00344 0.00588 1.92337 A14 1.93718 -0.00289 0.00234 0.00630 0.00693 1.94412 A15 1.91777 -0.00028 -0.01088 -0.01906 -0.02854 1.88922 A16 1.90326 0.00266 0.00644 0.01396 0.02073 1.92399 A17 1.86511 -0.00046 0.00410 0.00496 0.00892 1.87404 A18 1.92161 0.00048 -0.00521 -0.00940 -0.01425 1.90736 A19 1.89255 0.00208 0.00994 0.02398 0.03385 1.92641 A20 1.94465 -0.00212 -0.02021 -0.01687 -0.03887 1.90577 A21 1.91142 0.00133 0.02579 -0.00301 0.02414 1.93555 A22 1.86150 0.00062 0.00829 0.01288 0.02199 1.88349 A23 1.90665 0.00002 -0.00105 0.01120 0.00845 1.91510 A24 1.94547 -0.00181 -0.02311 -0.02576 -0.04899 1.89649 A25 1.97281 -0.00450 0.01357 -0.04229 -0.02354 1.94927 A26 1.93431 -0.00036 -0.01465 -0.00673 -0.02561 1.90870 A27 1.88307 0.00248 0.00858 0.02578 0.03381 1.91688 A28 1.93217 0.00052 -0.02089 -0.01355 -0.03762 1.89455 A29 1.88106 0.00261 0.00695 0.03051 0.03636 1.91743 A30 1.85507 -0.00034 0.00674 0.01219 0.02030 1.87537 D1 -0.02747 0.00041 0.00860 0.00906 0.01685 -0.01062 D2 3.11903 0.00013 -0.00100 0.00419 0.00106 3.12010 D3 3.12343 0.00057 -0.00468 0.01782 0.01236 3.13579 D4 -0.01325 0.00029 -0.01427 0.01295 -0.00342 -0.01667 D5 -1.02641 -0.00004 0.06796 -0.17735 -0.10965 -1.13605 D6 3.10564 -0.00005 0.06719 -0.16966 -0.10446 3.00118 D7 0.99509 -0.00048 0.05967 -0.17370 -0.11490 0.88018 D8 2.10643 -0.00020 0.08048 -0.18562 -0.10545 2.00099 D9 -0.04471 -0.00020 0.07970 -0.17793 -0.10026 -0.14497 D10 -2.15526 -0.00064 0.07219 -0.18197 -0.11070 -2.26596 D11 -2.55536 -0.00013 -0.01596 0.09130 0.07640 -2.47896 D12 -0.44901 0.00173 -0.00413 0.11513 0.11122 -0.33779 D13 1.68058 0.00023 -0.01633 0.09453 0.07899 1.75957 D14 0.59088 -0.00040 -0.02507 0.08668 0.06142 0.65230 D15 2.69723 0.00147 -0.01324 0.11051 0.09625 2.79348 D16 -1.45636 -0.00004 -0.02544 0.08992 0.06401 -1.39235 D17 0.57055 -0.00186 -0.12117 0.20685 0.08666 0.65721 D18 -1.61016 0.00116 -0.09237 0.26230 0.16996 -1.44020 D19 2.64871 0.00032 -0.09723 0.23636 0.14030 2.78901 D20 -1.57648 -0.00124 -0.11908 0.22456 0.10534 -1.47113 D21 2.52600 0.00177 -0.09028 0.28001 0.18865 2.71464 D22 0.50169 0.00093 -0.09514 0.25407 0.15898 0.66067 D23 2.67254 -0.00111 -0.11365 0.22174 0.10831 2.78085 D24 0.49183 0.00191 -0.08486 0.27718 0.19161 0.68344 D25 -1.53248 0.00107 -0.08971 0.25125 0.16195 -1.37053 D26 3.02581 -0.00075 -0.01713 -0.04441 -0.06000 2.96581 D27 -1.21385 0.00005 -0.01294 -0.02377 -0.03578 -1.24962 D28 0.94668 -0.00277 -0.03881 -0.07040 -0.10701 0.83967 D29 -1.14263 -0.00008 -0.00726 -0.02695 -0.03392 -1.17655 D30 0.90090 0.00072 -0.00308 -0.00630 -0.00970 0.89120 D31 3.06142 -0.00210 -0.02895 -0.05294 -0.08093 2.98049 D32 0.89846 0.00121 -0.00156 -0.01817 -0.01927 0.87918 D33 2.94199 0.00201 0.00263 0.00248 0.00495 2.94694 D34 -1.18068 -0.00081 -0.02324 -0.04415 -0.06628 -1.24696 D35 -1.03339 0.00452 0.10673 -0.09116 0.01582 -1.01757 D36 1.14848 0.00103 0.08134 -0.14281 -0.06036 1.08812 D37 -3.11271 0.00241 0.08194 -0.11797 -0.03634 3.13413 D38 -3.10380 0.00120 0.07858 -0.12516 -0.04651 3.13287 D39 -0.92194 -0.00229 0.05320 -0.17682 -0.12269 -1.04463 D40 1.10006 -0.00091 0.05380 -0.15197 -0.09867 1.00138 D41 1.12665 0.00151 0.08251 -0.13258 -0.04938 1.07727 D42 -2.97467 -0.00198 0.05712 -0.18423 -0.12556 -3.10023 D43 -0.95268 -0.00059 0.05773 -0.15939 -0.10154 -1.05422 Item Value Threshold Converged? Maximum Force 0.013109 0.000450 NO RMS Force 0.002475 0.000300 NO Maximum Displacement 0.235599 0.001800 NO RMS Displacement 0.069910 0.001200 NO Predicted change in Energy=-2.860399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258825 -0.625791 -0.089085 2 1 0 2.203939 -1.177327 -0.228054 3 6 0 1.250015 0.699608 0.042636 4 1 0 2.183073 1.283506 0.026985 5 6 0 0.046607 -1.466685 -0.069742 6 1 0 -0.075383 -1.937255 -1.084555 7 6 0 -0.004685 1.480988 0.204831 8 1 0 0.066798 2.448474 -0.355827 9 6 0 -1.221454 0.685610 -0.266463 10 1 0 -2.166375 1.207960 0.028135 11 1 0 -1.202652 0.611454 -1.385621 12 6 0 -1.209243 -0.714666 0.312493 13 1 0 -1.272067 -0.639314 1.430740 14 1 0 -2.111651 -1.279156 -0.037469 15 1 0 -0.124545 1.732268 1.294141 16 1 0 0.197758 -2.311090 0.657244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103062 0.000000 3 C 1.331957 2.122765 0.000000 4 H 2.124411 2.474102 1.100809 0.000000 5 C 1.475449 2.182401 2.480654 3.483877 0.000000 6 H 2.119200 2.550764 3.159159 4.087719 1.125239 7 C 2.474138 3.483109 1.486988 2.203841 2.960877 8 H 3.308048 4.210716 2.148792 2.445877 3.925649 9 C 2.811231 3.899401 2.490762 3.469063 2.505803 10 H 3.886949 4.985466 3.454034 4.350104 3.472836 11 H 3.044774 4.018029 2.839589 3.729644 2.758776 12 C 2.502103 3.486554 2.849727 3.947406 1.512876 13 H 2.952196 3.888916 3.174971 4.195922 2.162149 14 H 3.433607 4.320997 3.901631 5.001605 2.166630 15 H 3.063897 4.025501 2.126515 2.670613 3.481776 16 H 2.126759 2.468590 3.247967 4.154494 1.124445 6 7 8 9 10 6 H 0.000000 7 C 3.654025 0.000000 8 H 4.448132 1.120480 0.000000 9 C 2.976940 1.528159 2.185239 0.000000 10 H 3.937347 2.186017 2.583285 1.119157 0.000000 11 H 2.803086 2.172728 2.458987 1.121770 1.811985 12 C 2.175340 2.506681 3.475685 1.515293 2.166438 13 H 3.073013 2.757678 3.810356 2.153713 2.485862 14 H 2.382409 3.480863 4.329228 2.169146 2.488582 15 H 4.373329 1.124324 1.808855 2.175818 2.459012 16 H 1.802283 3.824332 4.867947 3.442035 4.285862 11 12 13 14 15 11 H 0.000000 12 C 2.154583 0.000000 13 H 3.082390 1.122542 0.000000 14 H 2.493632 1.120474 1.808297 0.000000 15 H 3.098332 2.850910 2.638156 3.845835 0.000000 16 H 3.830889 2.155707 2.356589 2.623144 4.105881 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 0.557430 1.330193 -0.069860 2 1 0 1.055210 2.308962 -0.174606 3 6 0 -0.767424 1.241106 0.034718 4 1 0 -1.404544 2.138789 0.029922 5 6 0 1.467331 0.168736 -0.062951 6 1 0 1.963247 0.100136 -1.070684 7 6 0 -1.476928 -0.060560 0.150493 8 1 0 -2.436218 -0.031117 -0.427755 9 6 0 -0.602958 -1.216714 -0.334021 10 1 0 -1.074548 -2.197556 -0.073128 11 1 0 -0.508985 -1.165163 -1.450659 12 6 0 0.783060 -1.137972 0.273322 13 1 0 0.690487 -1.233503 1.387954 14 1 0 1.405892 -1.996890 -0.086960 15 1 0 -1.741213 -0.222489 1.231251 16 1 0 2.287611 0.350102 0.684460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7956230 4.6021513 2.5910252 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2904408186 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998401 0.004638 0.001282 -0.056314 Ang= 6.48 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) = -0.156267210270E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9993 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 0.006240677 -0.003681027 0.000339574 2 1 0.000013970 0.000303622 0.000435687 3 6 -0.002888302 0.008037641 -0.001707962 4 1 -0.000267216 0.000377939 0.000460633 5 6 -0.002563252 -0.006930451 -0.000828208 6 1 -0.000974177 0.000778936 -0.000218743 7 6 -0.004064936 -0.005907073 0.000478302 8 1 -0.000639137 -0.000620300 -0.000847278 9 6 0.006184454 0.001948515 -0.000246109 10 1 0.000870611 0.001028422 0.000391911 11 1 -0.000364629 0.001436730 0.000054974 12 6 -0.001113166 0.003875986 0.001925566 13 1 -0.000260027 -0.000742924 0.000165644 14 1 0.000157673 -0.000019174 -0.000224881 15 1 -0.000522849 0.000737124 -0.000254324 16 1 0.000190303 -0.000623968 0.000075213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008037641 RMS 0.002531102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007947028 RMS 0.001504686 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.56D-03 DEPred=-2.86D-03 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 2.4000D+00 1.9518D+00 Trust test= 5.44D-01 RLast= 6.51D-01 DXMaxT set to 1.95D+00 ITU= 1 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00142 0.00203 0.00811 0.01665 0.01797 Eigenvalues --- 0.03011 0.03396 0.03565 0.03683 0.03839 Eigenvalues --- 0.04152 0.04328 0.04873 0.07133 0.07748 Eigenvalues --- 0.08169 0.08462 0.08475 0.09275 0.09991 Eigenvalues --- 0.11067 0.11193 0.11336 0.14079 0.14417 Eigenvalues --- 0.17771 0.30628 0.31821 0.31868 0.31899 Eigenvalues --- 0.31997 0.32092 0.33260 0.34181 0.35399 Eigenvalues --- 0.36360 0.37229 0.39944 0.41763 0.43426 Eigenvalues --- 0.51272 0.76849 RFO step: Lambda=-1.49226464D-03 EMin=-1.41565777D-03 I= 1 Eig= -1.42D-03 Dot1= 1.65D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.65D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.77D-05. Quartic linear search produced a step of -0.21301. Iteration 1 RMS(Cart)= 0.05411158 RMS(Int)= 0.00173683 Iteration 2 RMS(Cart)= 0.00220284 RMS(Int)= 0.00065302 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00065301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08449 -0.00019 -0.00056 0.00101 0.00044 2.08493 R2 2.51703 0.00665 0.00555 0.00459 0.01067 2.52771 R3 2.78819 0.00580 0.00526 -0.00205 0.00322 2.79141 R4 2.08023 -0.00003 -0.00006 0.00065 0.00059 2.08082 R5 2.81000 -0.00220 -0.00170 0.00561 0.00448 2.81448 R6 2.12639 -0.00002 -0.00045 0.00048 0.00004 2.12643 R7 2.85892 0.00308 0.00233 -0.00588 -0.00412 2.85480 R8 2.12489 0.00054 0.00074 0.00038 0.00112 2.12601 R9 2.11740 -0.00015 0.00163 0.00056 0.00220 2.11960 R10 2.88780 -0.00795 -0.01079 -0.00105 -0.01186 2.87594 R11 2.12466 -0.00003 0.00005 0.00027 0.00032 2.12498 R12 2.11490 -0.00015 0.00233 0.00083 0.00316 2.11806 R13 2.11984 -0.00016 -0.00067 -0.00122 -0.00189 2.11795 R14 2.86349 0.00063 -0.00434 -0.00824 -0.01304 2.85045 R15 2.12130 0.00013 -0.00040 -0.00022 -0.00062 2.12068 R16 2.11739 -0.00005 0.00204 0.00082 0.00286 2.12024 A1 2.11258 0.00091 0.00195 0.00505 0.00747 2.12005 A2 2.00494 0.00151 0.00073 0.00166 0.00283 2.00778 A3 2.16565 -0.00243 -0.00269 -0.00673 -0.01036 2.15529 A4 2.11859 0.00033 0.00151 0.00115 0.00283 2.12142 A5 2.14035 0.00042 -0.00266 -0.00152 -0.00451 2.13585 A6 2.02420 -0.00074 0.00116 0.00035 0.00169 2.02588 A7 1.89187 0.00089 0.00458 0.00826 0.01348 1.90535 A8 1.98452 -0.00237 -0.00210 -0.02457 -0.02862 1.95590 A9 1.90289 0.00104 -0.00314 0.00630 0.00376 1.90665 A10 1.92383 -0.00003 -0.00065 0.01067 0.01018 1.93401 A11 1.85835 -0.00008 0.00030 -0.00383 -0.00387 1.85448 A12 1.89813 0.00070 0.00109 0.00435 0.00640 1.90453 A13 1.92337 -0.00043 -0.00125 0.00022 -0.00050 1.92288 A14 1.94412 0.00200 -0.00148 -0.00087 -0.00249 1.94163 A15 1.88922 0.00001 0.00608 -0.00001 0.00571 1.89493 A16 1.92399 -0.00157 -0.00442 0.00181 -0.00256 1.92143 A17 1.87404 0.00039 -0.00190 -0.00089 -0.00284 1.87120 A18 1.90736 -0.00043 0.00304 -0.00029 0.00284 1.91019 A19 1.92641 -0.00169 -0.00721 0.00277 -0.00419 1.92221 A20 1.90577 -0.00018 0.00828 0.01586 0.02487 1.93065 A21 1.93555 0.00092 -0.00514 -0.03063 -0.03713 1.89843 A22 1.88349 0.00001 -0.00468 -0.00152 -0.00662 1.87688 A23 1.91510 0.00033 -0.00180 0.00497 0.00388 1.91898 A24 1.89649 0.00061 0.01043 0.00956 0.02029 1.91677 A25 1.94927 0.00130 0.00501 -0.02870 -0.02700 1.92228 A26 1.90870 -0.00023 0.00545 0.01550 0.02252 1.93122 A27 1.91688 -0.00084 -0.00720 0.00209 -0.00441 1.91247 A28 1.89455 -0.00007 0.00801 0.01078 0.02022 1.91477 A29 1.91743 -0.00030 -0.00775 0.00401 -0.00297 1.91445 A30 1.87537 0.00011 -0.00432 -0.00250 -0.00748 1.86788 D1 -0.01062 -0.00028 -0.00359 -0.00417 -0.00744 -0.01806 D2 3.12010 -0.00001 -0.00023 -0.00706 -0.00643 3.11367 D3 3.13579 0.00015 -0.00263 0.00291 0.00054 3.13634 D4 -0.01667 0.00043 0.00073 0.00002 0.00156 -0.01511 D5 -1.13605 -0.00099 0.02336 -0.09355 -0.07021 -1.20626 D6 3.00118 0.00000 0.02225 -0.09666 -0.07356 2.92763 D7 0.88018 -0.00006 0.02448 -0.09027 -0.06538 0.81480 D8 2.00099 -0.00140 0.02246 -0.10023 -0.07771 1.92327 D9 -0.14497 -0.00041 0.02136 -0.10334 -0.08106 -0.22602 D10 -2.26596 -0.00047 0.02358 -0.09695 -0.07288 -2.33885 D11 -2.47896 0.00033 -0.01627 0.04220 0.02554 -2.45342 D12 -0.33779 -0.00059 -0.02369 0.04407 0.02023 -0.31756 D13 1.75957 0.00009 -0.01683 0.04316 0.02591 1.78548 D14 0.65230 0.00060 -0.01308 0.03946 0.02652 0.67882 D15 2.79348 -0.00033 -0.02050 0.04132 0.02121 2.81469 D16 -1.39235 0.00036 -0.01363 0.04042 0.02688 -1.36547 D17 0.65721 -0.00027 -0.01846 0.15645 0.13748 0.79468 D18 -1.44020 -0.00085 -0.03620 0.15097 0.11482 -1.32538 D19 2.78901 -0.00035 -0.02988 0.14360 0.11317 2.90217 D20 -1.47113 0.00027 -0.02244 0.15512 0.13277 -1.33837 D21 2.71464 -0.00031 -0.04018 0.14963 0.11011 2.82475 D22 0.66067 0.00019 -0.03386 0.14227 0.10846 0.76913 D23 2.78085 -0.00002 -0.02307 0.15122 0.12788 2.90873 D24 0.68344 -0.00060 -0.04081 0.14573 0.10522 0.78866 D25 -1.37053 -0.00010 -0.03450 0.13837 0.10357 -1.26696 D26 2.96581 0.00066 0.01278 -0.00157 0.01058 2.97639 D27 -1.24962 -0.00044 0.00762 0.00791 0.01524 -1.23439 D28 0.83967 0.00077 0.02279 0.01090 0.03257 0.87224 D29 -1.17655 0.00039 0.00723 -0.00062 0.00646 -1.17009 D30 0.89120 -0.00072 0.00207 0.00886 0.01112 0.90232 D31 2.98049 0.00049 0.01724 0.01185 0.02845 3.00894 D32 0.87918 -0.00032 0.00411 -0.00082 0.00320 0.88238 D33 2.94694 -0.00142 -0.00105 0.00866 0.00785 2.95479 D34 -1.24696 -0.00021 0.01412 0.01165 0.02519 -1.22177 D35 -1.01757 -0.00118 -0.00337 -0.11451 -0.11753 -1.13510 D36 1.08812 -0.00071 0.01286 -0.10604 -0.09339 0.99473 D37 3.13413 -0.00079 0.00774 -0.10055 -0.09235 3.04178 D38 3.13287 0.00010 0.00991 -0.10102 -0.09093 3.04194 D39 -1.04463 0.00058 0.02613 -0.09255 -0.06679 -1.11141 D40 1.00138 0.00050 0.02102 -0.08706 -0.06575 0.93564 D41 1.07727 -0.00045 0.01052 -0.10760 -0.09722 0.98005 D42 -3.10023 0.00002 0.02674 -0.09913 -0.07308 3.10988 D43 -1.05422 -0.00006 0.02163 -0.09363 -0.07204 -1.12626 Item Value Threshold Converged? Maximum Force 0.007947 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.229759 0.001800 NO RMS Displacement 0.054853 0.001200 NO Predicted change in Energy=-5.574015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258165 -0.632781 -0.075755 2 1 0 2.202986 -1.189726 -0.195713 3 6 0 1.245005 0.696771 0.070203 4 1 0 2.176755 1.283111 0.092949 5 6 0 0.035817 -1.461603 -0.105590 6 1 0 -0.113931 -1.861781 -1.146569 7 6 0 -0.019901 1.472466 0.198690 8 1 0 0.057106 2.435186 -0.371678 9 6 0 -1.213347 0.666906 -0.294142 10 1 0 -2.168109 1.192731 -0.033000 11 1 0 -1.182215 0.557301 -1.409106 12 6 0 -1.181426 -0.694403 0.354756 13 1 0 -1.179183 -0.581477 1.471273 14 1 0 -2.109385 -1.264049 0.084114 15 1 0 -0.168777 1.738031 1.281183 16 1 0 0.179402 -2.358100 0.558775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103297 0.000000 3 C 1.337604 2.132443 0.000000 4 H 2.131410 2.489767 1.101123 0.000000 5 C 1.477150 2.186015 2.480245 3.486616 0.000000 6 H 2.130665 2.593046 3.142201 4.083380 1.125258 7 C 2.478071 3.490565 1.489361 2.207336 2.950330 8 H 3.307951 4.216130 2.151383 2.456841 3.905922 9 C 2.800938 3.889486 2.485384 3.467325 2.475180 10 H 3.882484 4.980869 3.450503 4.347629 3.450804 11 H 3.024827 3.998001 2.845910 3.750420 2.694203 12 C 2.478053 3.464478 2.811388 3.905955 1.510693 13 H 2.887316 3.819408 3.077921 4.079067 2.176543 14 H 3.429935 4.322079 3.885478 4.985890 2.162615 15 H 3.081914 4.047005 2.132949 2.668403 3.493230 16 H 2.131451 2.455452 3.272071 4.179095 1.125035 6 7 8 9 10 6 H 0.000000 7 C 3.596632 0.000000 8 H 4.369626 1.121642 0.000000 9 C 2.886106 1.521882 2.178733 0.000000 10 H 3.845741 2.178700 2.570989 1.120829 0.000000 11 H 2.657464 2.184836 2.477625 1.120770 1.808155 12 C 2.180893 2.463497 3.443254 1.508393 2.164526 13 H 3.102746 2.679941 3.745015 2.162480 2.527573 14 H 2.419442 3.444936 4.311122 2.162071 2.460271 15 H 4.342307 1.124491 1.808037 2.172575 2.453927 16 H 1.800159 3.852612 4.884290 3.437714 4.297605 11 12 13 14 15 11 H 0.000000 12 C 2.162862 0.000000 13 H 3.097322 1.122216 0.000000 14 H 2.531140 1.121985 1.804270 0.000000 15 H 3.107866 2.792931 2.537158 3.769804 0.000000 16 H 3.771753 2.159019 2.415532 2.580851 4.173894 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 0.671369 1.277488 -0.064072 2 1 0 1.253881 2.210168 -0.153797 3 6 0 -0.661386 1.294649 0.048413 4 1 0 -1.225394 2.240050 0.072570 5 6 0 1.470857 0.035763 -0.094273 6 1 0 1.893573 -0.106476 -1.127368 7 6 0 -1.470475 0.047270 0.135686 8 1 0 -2.416271 0.157430 -0.457117 9 6 0 -0.681791 -1.157299 -0.357381 10 1 0 -1.237023 -2.103029 -0.125932 11 1 0 -0.543215 -1.110352 -1.468560 12 6 0 0.662993 -1.169699 0.325740 13 1 0 0.521866 -1.183228 1.438964 14 1 0 1.216697 -2.106779 0.053449 15 1 0 -1.766942 -0.112988 1.208489 16 1 0 2.353424 0.146167 0.594632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8289385 4.6285083 2.6298721 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5631284934 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 0.002417 0.002566 0.041213 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) = -0.152906521728E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9993 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 0.007178138 0.002178317 -0.000608180 2 1 -0.000335614 0.001262495 0.000750133 3 6 -0.002849853 0.001544892 -0.001884350 4 1 -0.000803187 -0.000172394 0.000381798 5 6 0.000840305 -0.008449477 0.002880364 6 1 -0.000882890 0.001795345 0.000218780 7 6 0.001794427 -0.000246647 -0.002261240 8 1 0.000161296 -0.000755439 -0.000442296 9 6 0.000620907 0.007047721 0.003518904 10 1 0.000848141 0.000797154 -0.000059397 11 1 0.000837426 0.000978368 0.000345611 12 6 -0.008710169 -0.005374622 -0.002032359 13 1 0.001211784 -0.000473836 -0.000590421 14 1 0.000119471 -0.000450672 0.000195207 15 1 -0.000138929 0.000362032 -0.000373239 16 1 0.000108746 -0.000043236 -0.000039314 ------------------------------------------------------------------- Cartesian Forces: Max 0.008710169 RMS 0.002678944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007212502 RMS 0.001520788 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 1 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67224. Iteration 1 RMS(Cart)= 0.03713763 RMS(Int)= 0.00069956 Iteration 2 RMS(Cart)= 0.00095424 RMS(Int)= 0.00015043 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00015043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08493 -0.00101 -0.00030 0.00000 -0.00030 2.08463 R2 2.52771 0.00117 -0.00717 0.00000 -0.00729 2.52041 R3 2.79141 0.00721 -0.00216 0.00000 -0.00217 2.78924 R4 2.08082 -0.00076 -0.00040 0.00000 -0.00040 2.08042 R5 2.81448 -0.00199 -0.00301 0.00000 -0.00314 2.81134 R6 2.12643 -0.00072 -0.00002 0.00000 -0.00002 2.12640 R7 2.85480 0.00498 0.00277 0.00000 0.00290 2.85769 R8 2.12601 0.00003 -0.00075 0.00000 -0.00075 2.12526 R9 2.11960 -0.00041 -0.00148 0.00000 -0.00148 2.11812 R10 2.87594 -0.00167 0.00797 0.00000 0.00798 2.88392 R11 2.12498 -0.00026 -0.00021 0.00000 -0.00021 2.12477 R12 2.11806 -0.00036 -0.00212 0.00000 -0.00212 2.11594 R13 2.11795 -0.00042 0.00127 0.00000 0.00127 2.11922 R14 2.85045 0.00700 0.00876 0.00000 0.00887 2.85932 R15 2.12068 -0.00063 0.00041 0.00000 0.00041 2.12109 R16 2.12024 0.00008 -0.00192 0.00000 -0.00192 2.11833 A1 2.12005 -0.00067 -0.00502 0.00000 -0.00516 2.11489 A2 2.00778 0.00134 -0.00191 0.00000 -0.00204 2.00573 A3 2.15529 -0.00067 0.00696 0.00000 0.00724 2.16254 A4 2.12142 -0.00082 -0.00190 0.00000 -0.00198 2.11944 A5 2.13585 0.00231 0.00303 0.00000 0.00318 2.13903 A6 2.02588 -0.00149 -0.00113 0.00000 -0.00121 2.02467 A7 1.90535 -0.00041 -0.00906 0.00000 -0.00924 1.89612 A8 1.95590 -0.00106 0.01924 0.00000 0.01977 1.97568 A9 1.90665 0.00140 -0.00253 0.00000 -0.00269 1.90396 A10 1.93401 -0.00049 -0.00685 0.00000 -0.00694 1.92707 A11 1.85448 0.00042 0.00260 0.00000 0.00269 1.85717 A12 1.90453 0.00025 -0.00430 0.00000 -0.00450 1.90002 A13 1.92288 -0.00016 0.00033 0.00000 0.00021 1.92309 A14 1.94163 0.00066 0.00167 0.00000 0.00183 1.94346 A15 1.89493 -0.00022 -0.00384 0.00000 -0.00380 1.89113 A16 1.92143 -0.00033 0.00172 0.00000 0.00168 1.92311 A17 1.87120 0.00020 0.00191 0.00000 0.00193 1.87313 A18 1.91019 -0.00016 -0.00191 0.00000 -0.00195 1.90824 A19 1.92221 -0.00067 0.00282 0.00000 0.00274 1.92496 A20 1.93065 -0.00193 -0.01672 0.00000 -0.01688 1.91377 A21 1.89843 0.00206 0.02496 0.00000 0.02537 1.92380 A22 1.87688 0.00046 0.00445 0.00000 0.00452 1.88140 A23 1.91898 0.00046 -0.00261 0.00000 -0.00272 1.91626 A24 1.91677 -0.00041 -0.01364 0.00000 -0.01373 1.90304 A25 1.92228 -0.00071 0.01815 0.00000 0.01893 1.94121 A26 1.93122 -0.00122 -0.01514 0.00000 -0.01538 1.91584 A27 1.91247 0.00071 0.00296 0.00000 0.00278 1.91525 A28 1.91477 -0.00036 -0.01359 0.00000 -0.01384 1.90093 A29 1.91445 0.00156 0.00200 0.00000 0.00182 1.91627 A30 1.86788 0.00007 0.00503 0.00000 0.00514 1.87303 D1 -0.01806 -0.00024 0.00500 0.00000 0.00496 -0.01311 D2 3.11367 0.00004 0.00432 0.00000 0.00419 3.11786 D3 3.13634 0.00032 -0.00037 0.00000 -0.00040 3.13593 D4 -0.01511 0.00060 -0.00105 0.00000 -0.00117 -0.01629 D5 -1.20626 -0.00133 0.04720 0.00000 0.04723 -1.15904 D6 2.92763 0.00031 0.04945 0.00000 0.04931 2.97694 D7 0.81480 -0.00028 0.04395 0.00000 0.04387 0.85867 D8 1.92327 -0.00187 0.05224 0.00000 0.05226 1.97553 D9 -0.22602 -0.00023 0.05449 0.00000 0.05434 -0.17168 D10 -2.33885 -0.00082 0.04899 0.00000 0.04890 -2.28995 D11 -2.45342 0.00003 -0.01717 0.00000 -0.01712 -2.47054 D12 -0.31756 -0.00006 -0.01360 0.00000 -0.01358 -0.33113 D13 1.78548 0.00001 -0.01742 0.00000 -0.01733 1.76814 D14 0.67882 0.00029 -0.01783 0.00000 -0.01785 0.66097 D15 2.81469 0.00021 -0.01426 0.00000 -0.01431 2.80037 D16 -1.36547 0.00027 -0.01807 0.00000 -0.01807 -1.38354 D17 0.79468 -0.00294 -0.09242 0.00000 -0.09232 0.70236 D18 -1.32538 -0.00121 -0.07719 0.00000 -0.07720 -1.40259 D19 2.90217 -0.00100 -0.07608 0.00000 -0.07598 2.82620 D20 -1.33837 -0.00131 -0.08925 0.00000 -0.08927 -1.42764 D21 2.82475 0.00042 -0.07402 0.00000 -0.07416 2.75060 D22 0.76913 0.00063 -0.07291 0.00000 -0.07293 0.69619 D23 2.90873 -0.00169 -0.08596 0.00000 -0.08589 2.82284 D24 0.78866 0.00004 -0.07073 0.00000 -0.07078 0.71789 D25 -1.26696 0.00025 -0.06962 0.00000 -0.06955 -1.33651 D26 2.97639 0.00050 -0.00711 0.00000 -0.00701 2.96938 D27 -1.23439 -0.00057 -0.01024 0.00000 -0.01020 -1.24458 D28 0.87224 -0.00095 -0.02190 0.00000 -0.02167 0.85057 D29 -1.17009 0.00051 -0.00434 0.00000 -0.00432 -1.17441 D30 0.90232 -0.00056 -0.00747 0.00000 -0.00751 0.89481 D31 3.00894 -0.00094 -0.01913 0.00000 -0.01898 2.98996 D32 0.88238 0.00046 -0.00215 0.00000 -0.00215 0.88023 D33 2.95479 -0.00061 -0.00528 0.00000 -0.00534 2.94945 D34 -1.22177 -0.00099 -0.01693 0.00000 -0.01681 -1.23858 D35 -1.13510 0.00232 0.07901 0.00000 0.07890 -1.05620 D36 0.99473 0.00010 0.06278 0.00000 0.06278 1.05751 D37 3.04178 0.00089 0.06208 0.00000 0.06197 3.10375 D38 3.04194 0.00158 0.06113 0.00000 0.06107 3.10301 D39 -1.11141 -0.00064 0.04490 0.00000 0.04495 -1.06646 D40 0.93564 0.00014 0.04420 0.00000 0.04414 0.97977 D41 0.98005 0.00099 0.06536 0.00000 0.06538 1.04542 D42 3.10988 -0.00123 0.04913 0.00000 0.04925 -3.12405 D43 -1.12626 -0.00044 0.04843 0.00000 0.04844 -1.07782 Item Value Threshold Converged? Maximum Force 0.007213 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.155134 0.001800 NO RMS Displacement 0.037054 0.001200 NO Predicted change in Energy=-1.344156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258731 -0.627946 -0.084743 2 1 0 2.203907 -1.181049 -0.217545 3 6 0 1.248475 0.698768 0.051630 4 1 0 2.181257 1.283502 0.048494 5 6 0 0.043293 -1.465373 -0.081392 6 1 0 -0.087780 -1.913116 -1.105366 7 6 0 -0.009565 1.478336 0.202813 8 1 0 0.063838 2.444214 -0.361120 9 6 0 -1.218937 0.679843 -0.275541 10 1 0 -2.167023 1.203664 0.008157 11 1 0 -1.196037 0.594095 -1.393466 12 6 0 -1.200619 -0.708248 0.326377 13 1 0 -1.242197 -0.620524 1.444606 14 1 0 -2.111922 -1.274721 0.002021 15 1 0 -0.138909 1.734415 1.289975 16 1 0 0.192448 -2.327277 0.625492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103139 0.000000 3 C 1.333744 2.125798 0.000000 4 H 2.126603 2.478972 1.100912 0.000000 5 C 1.476003 2.183490 2.480658 3.484835 0.000000 6 H 2.122834 2.564366 3.153752 4.086354 1.125245 7 C 2.475416 3.485467 1.487698 2.204875 2.957869 8 H 3.307918 4.212248 2.149490 2.449183 3.919636 9 C 2.808123 3.896426 2.489080 3.468533 2.496572 10 H 3.885771 4.984257 3.452888 4.349200 3.466594 11 H 3.038425 4.011675 2.841636 3.736394 2.738409 12 C 2.494769 3.479969 2.837823 3.934637 1.512227 13 H 2.931485 3.866854 3.143940 4.158663 2.166777 14 H 3.433242 4.322426 3.897357 4.997805 2.165239 15 H 3.069853 4.032534 2.128590 2.669788 3.486042 16 H 2.128173 2.463842 3.255988 4.162453 1.124638 6 7 8 9 10 6 H 0.000000 7 C 3.635849 0.000000 8 H 4.423032 1.120861 0.000000 9 C 2.948145 1.526105 2.183081 0.000000 10 H 3.908644 2.183566 2.579161 1.119705 0.000000 11 H 2.756327 2.176627 2.464947 1.121442 1.810783 12 C 2.177155 2.492996 3.465475 1.513088 2.165781 13 H 3.083153 2.732516 3.789326 2.156478 2.499270 14 H 2.393952 3.469805 4.323920 2.166745 2.479005 15 H 4.364030 1.124379 1.808601 2.174724 2.457234 16 H 1.801646 3.834339 4.874123 3.441895 4.291358 11 12 13 14 15 11 H 0.000000 12 C 2.157308 0.000000 13 H 3.087407 1.122435 0.000000 14 H 2.505734 1.120970 1.807055 0.000000 15 H 3.101403 2.832376 2.605166 3.821846 0.000000 16 H 3.812938 2.156701 2.375323 2.608968 4.129004 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 0.595654 1.313907 -0.067902 2 1 0 1.121804 2.278332 -0.167734 3 6 0 -0.732669 1.259988 0.039446 4 1 0 -1.345891 2.174287 0.044301 5 6 0 1.470164 0.124878 -0.073327 6 1 0 1.943129 0.030934 -1.090015 7 6 0 -1.475795 -0.024416 0.145820 8 1 0 -2.431452 0.032261 -0.437136 9 6 0 -0.630281 -1.197591 -0.341788 10 1 0 -1.130243 -2.167469 -0.090563 11 1 0 -0.521868 -1.146600 -1.456813 12 6 0 0.743647 -1.150572 0.290308 13 1 0 0.633833 -1.220294 1.405180 14 1 0 1.344819 -2.036500 -0.041801 15 1 0 -1.750470 -0.186280 1.224050 16 1 0 2.312012 0.284160 0.655187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8053059 4.6107587 2.6028483 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3734999493 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.000695 0.000789 0.013706 Ang= 1.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.001728 -0.001773 -0.027515 Ang= -3.17 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) = -0.157141109931E-01 A.U. after 8 cycles NFock= 7 Conv=0.29D-08 -V/T= 0.9993 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 0.006489126 -0.001819671 0.000067742 2 1 -0.000094551 0.000607334 0.000535800 3 6 -0.002877109 0.005926142 -0.001745625 4 1 -0.000435296 0.000202331 0.000439358 5 6 -0.001571981 -0.007264707 0.000343563 6 1 -0.000951965 0.001122360 -0.000093991 7 6 -0.002258041 -0.004150310 -0.000387778 8 1 -0.000386652 -0.000662002 -0.000718316 9 6 0.004470721 0.003443018 0.001048262 10 1 0.000859919 0.000947492 0.000241708 11 1 0.000029865 0.001266995 0.000147171 12 6 -0.003401134 0.001021539 0.000533031 13 1 0.000237776 -0.000633169 -0.000058035 14 1 0.000142800 -0.000168362 -0.000085332 15 1 -0.000398241 0.000604999 -0.000294622 16 1 0.000144763 -0.000443988 0.000027061 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264707 RMS 0.002163048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006184279 RMS 0.001323695 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 0 1 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00486 0.00838 0.01666 0.01807 Eigenvalues --- 0.03075 0.03421 0.03681 0.03837 0.04169 Eigenvalues --- 0.04250 0.04711 0.06210 0.07210 0.07863 Eigenvalues --- 0.08167 0.08467 0.08518 0.09296 0.10302 Eigenvalues --- 0.11057 0.11202 0.11340 0.13867 0.16345 Eigenvalues --- 0.17943 0.31479 0.31886 0.31905 0.31965 Eigenvalues --- 0.31999 0.33166 0.34009 0.34607 0.35783 Eigenvalues --- 0.36373 0.37368 0.41128 0.42750 0.49706 Eigenvalues --- 0.65655 1.34620 RFO step: Lambda=-9.75064805D-04 EMin= 1.97734097D-03 Quartic linear search produced a step of -0.00133. Iteration 1 RMS(Cart)= 0.04962278 RMS(Int)= 0.00137434 Iteration 2 RMS(Cart)= 0.00157037 RMS(Int)= 0.00025516 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00025516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08463 -0.00045 0.00000 -0.00271 -0.00271 2.08192 R2 2.52041 0.00482 0.00000 0.00430 0.00434 2.52475 R3 2.78924 0.00618 0.00000 0.01329 0.01333 2.80258 R4 2.08042 -0.00026 0.00000 0.00110 0.00110 2.08152 R5 2.81134 -0.00217 0.00000 -0.00914 -0.00913 2.80221 R6 2.12640 -0.00025 0.00000 -0.00010 -0.00010 2.12631 R7 2.85769 0.00358 0.00000 0.00922 0.00915 2.86685 R8 2.12526 0.00038 0.00000 -0.00404 -0.00404 2.12122 R9 2.11812 -0.00023 0.00000 0.00429 0.00429 2.12241 R10 2.88392 -0.00600 0.00001 -0.02033 -0.02044 2.86348 R11 2.12477 -0.00010 0.00000 0.00029 0.00029 2.12506 R12 2.11594 -0.00022 0.00000 0.00194 0.00194 2.11787 R13 2.11922 -0.00024 0.00000 0.00049 0.00049 2.11971 R14 2.85932 0.00253 0.00001 0.00368 0.00377 2.86309 R15 2.12109 -0.00012 0.00000 0.00033 0.00033 2.12142 R16 2.11833 -0.00001 0.00000 -0.00050 -0.00050 2.11783 A1 2.11489 0.00041 0.00000 0.00037 0.00066 2.11556 A2 2.00573 0.00146 0.00000 0.00773 0.00802 2.01376 A3 2.16254 -0.00188 0.00000 -0.00813 -0.00872 2.15381 A4 2.11944 -0.00002 0.00000 -0.00397 -0.00379 2.11565 A5 2.13903 0.00097 0.00000 0.01338 0.01261 2.15164 A6 2.02467 -0.00095 0.00000 -0.00914 -0.00897 2.01571 A7 1.89612 0.00050 -0.00001 -0.00417 -0.00435 1.89176 A8 1.97568 -0.00193 0.00001 -0.01281 -0.01361 1.96207 A9 1.90396 0.00112 0.00000 0.01333 0.01353 1.91748 A10 1.92707 -0.00019 0.00000 -0.01958 -0.01981 1.90726 A11 1.85717 0.00008 0.00000 0.01246 0.01247 1.86964 A12 1.90002 0.00055 0.00000 0.01271 0.01317 1.91320 A13 1.92309 -0.00035 0.00000 -0.01161 -0.01129 1.91179 A14 1.94346 0.00157 0.00000 0.01909 0.01835 1.96181 A15 1.89113 -0.00006 0.00000 0.00530 0.00524 1.89637 A16 1.92311 -0.00117 0.00000 -0.01459 -0.01418 1.90893 A17 1.87313 0.00033 0.00000 -0.00511 -0.00516 1.86796 A18 1.90824 -0.00036 0.00000 0.00652 0.00635 1.91459 A19 1.92496 -0.00138 0.00000 -0.01155 -0.01132 1.91364 A20 1.91377 -0.00070 -0.00001 -0.00346 -0.00344 1.91033 A21 1.92380 0.00126 0.00002 0.01359 0.01289 1.93669 A22 1.88140 0.00015 0.00000 -0.00647 -0.00664 1.87476 A23 1.91626 0.00036 0.00000 0.00128 0.00157 1.91783 A24 1.90304 0.00029 -0.00001 0.00634 0.00649 1.90953 A25 1.94121 0.00057 0.00001 0.01233 0.01155 1.95276 A26 1.91584 -0.00051 -0.00001 -0.01377 -0.01364 1.90220 A27 1.91525 -0.00035 0.00000 -0.00497 -0.00472 1.91053 A28 1.90093 -0.00012 -0.00001 0.00362 0.00393 1.90486 A29 1.91627 0.00029 0.00000 0.00144 0.00167 1.91794 A30 1.87303 0.00009 0.00000 0.00094 0.00075 1.87378 D1 -0.01311 -0.00025 0.00000 0.00295 0.00320 -0.00991 D2 3.11786 0.00002 0.00000 0.03523 0.03563 -3.12970 D3 3.13593 0.00021 0.00000 0.00743 0.00772 -3.13954 D4 -0.01629 0.00048 0.00000 0.03971 0.04015 0.02386 D5 -1.15904 -0.00109 0.00003 -0.10947 -0.10934 -1.26837 D6 2.97694 0.00010 0.00003 -0.07258 -0.07220 2.90474 D7 0.85867 -0.00012 0.00003 -0.08975 -0.08949 0.76918 D8 1.97553 -0.00153 0.00003 -0.11372 -0.11364 1.86189 D9 -0.17168 -0.00035 0.00004 -0.07683 -0.07650 -0.24818 D10 -2.28995 -0.00056 0.00003 -0.09400 -0.09379 -2.38374 D11 -2.47054 0.00024 -0.00001 0.04850 0.04860 -2.42194 D12 -0.33113 -0.00042 -0.00001 0.03490 0.03507 -0.29606 D13 1.76814 0.00007 -0.00001 0.05808 0.05809 1.82623 D14 0.66097 0.00050 -0.00001 0.07917 0.07934 0.74031 D15 2.80037 -0.00015 -0.00001 0.06556 0.06582 2.86619 D16 -1.38354 0.00033 -0.00001 0.08874 0.08884 -1.29470 D17 0.70236 -0.00103 -0.00006 0.03860 0.03857 0.74093 D18 -1.40259 -0.00092 -0.00005 0.03522 0.03533 -1.36726 D19 2.82620 -0.00052 -0.00005 0.04520 0.04512 2.87132 D20 -1.42764 -0.00018 -0.00006 0.06752 0.06743 -1.36022 D21 2.75060 -0.00007 -0.00005 0.06415 0.06418 2.81478 D22 0.69619 0.00033 -0.00005 0.07413 0.07398 0.77017 D23 2.82284 -0.00050 -0.00006 0.05613 0.05608 2.87891 D24 0.71789 -0.00038 -0.00005 0.05275 0.05283 0.77072 D25 -1.33651 0.00002 -0.00005 0.06273 0.06263 -1.27389 D26 2.96938 0.00061 0.00000 -0.06700 -0.06713 2.90225 D27 -1.24458 -0.00047 -0.00001 -0.08410 -0.08405 -1.32863 D28 0.85057 0.00024 -0.00001 -0.06995 -0.07006 0.78051 D29 -1.17441 0.00042 0.00000 -0.07890 -0.07901 -1.25343 D30 0.89481 -0.00066 0.00000 -0.09599 -0.09593 0.79887 D31 2.98996 0.00006 -0.00001 -0.08185 -0.08194 2.90802 D32 0.88023 -0.00007 0.00000 -0.08980 -0.08985 0.79038 D33 2.94945 -0.00115 0.00000 -0.10690 -0.10677 2.84268 D34 -1.23858 -0.00044 -0.00001 -0.09275 -0.09277 -1.33136 D35 -1.05620 -0.00014 0.00005 0.02959 0.02977 -1.02643 D36 1.05751 -0.00049 0.00004 0.02265 0.02271 1.08022 D37 3.10375 -0.00028 0.00004 0.02671 0.02687 3.13063 D38 3.10301 0.00053 0.00004 0.03434 0.03447 3.13749 D39 -1.06646 0.00019 0.00003 0.02740 0.02741 -1.03905 D40 0.97977 0.00039 0.00003 0.03146 0.03158 1.01135 D41 1.04542 -0.00004 0.00004 0.03770 0.03777 1.08319 D42 -3.12405 -0.00038 0.00003 0.03076 0.03071 -3.09334 D43 -1.07782 -0.00017 0.00003 0.03482 0.03488 -1.04294 Item Value Threshold Converged? Maximum Force 0.006184 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.185257 0.001800 NO RMS Displacement 0.049560 0.001200 NO Predicted change in Energy=-5.796694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269610 -0.638193 -0.048887 2 1 0 2.222235 -1.187073 -0.119512 3 6 0 1.244064 0.693181 0.059712 4 1 0 2.174830 1.281372 0.091209 5 6 0 0.047528 -1.476972 -0.098197 6 1 0 -0.087168 -1.846394 -1.152447 7 6 0 -0.009993 1.476468 0.172402 8 1 0 0.068642 2.403871 -0.456220 9 6 0 -1.227592 0.681775 -0.254238 10 1 0 -2.158106 1.210786 0.077915 11 1 0 -1.258872 0.618382 -1.373710 12 6 0 -1.193830 -0.716374 0.328443 13 1 0 -1.213752 -0.648796 1.448839 14 1 0 -2.106831 -1.283724 0.011388 15 1 0 -0.130462 1.811041 1.239229 16 1 0 0.178658 -2.380766 0.554464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101704 0.000000 3 C 1.336041 2.127039 0.000000 4 H 2.126918 2.477876 1.101493 0.000000 5 C 1.483059 2.194048 2.483183 3.488517 0.000000 6 H 2.125662 2.614384 3.113029 4.055395 1.125193 7 C 2.481561 3.487479 1.482867 2.195019 2.966369 8 H 3.295815 4.200739 2.138752 2.448614 3.897380 9 C 2.832049 3.925818 2.491541 3.472077 2.512065 10 H 3.896670 4.997609 3.441367 4.333531 3.481362 11 H 3.118872 4.117134 2.885304 3.791550 2.779232 12 C 2.493397 3.477315 2.828849 3.923664 1.517071 13 H 2.900066 3.815163 3.125930 4.129309 2.161024 14 H 3.438124 4.332123 3.890885 4.991864 2.165783 15 H 3.101322 4.045992 2.128425 2.629234 3.554072 16 H 2.142608 2.460763 3.290748 4.196494 1.122499 6 7 8 9 10 6 H 0.000000 7 C 3.578071 0.000000 8 H 4.309728 1.123132 0.000000 9 C 2.915302 1.515290 2.164863 0.000000 10 H 3.892162 2.166542 2.582084 1.120730 0.000000 11 H 2.738059 2.164827 2.406668 1.121702 1.807423 12 C 2.166722 2.496873 3.456220 1.515083 2.169455 13 H 3.077357 2.755916 3.820021 2.161269 2.495853 14 H 2.397946 3.470060 4.306936 2.169518 2.495924 15 H 4.370220 1.124532 1.807108 2.170111 2.412529 16 H 1.808248 3.880698 4.891455 3.465645 4.311242 11 12 13 14 15 11 H 0.000000 12 C 2.164054 0.000000 13 H 3.094279 1.122609 0.000000 14 H 2.501108 1.120706 1.807482 0.000000 15 H 3.085968 2.889309 2.695970 3.871848 0.000000 16 H 3.844378 2.169104 2.395503 2.592661 4.258604 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 0.698775 1.273916 -0.048297 2 1 0 1.290546 2.201923 -0.096876 3 6 0 -0.634070 1.306425 0.038149 4 1 0 -1.180785 2.262035 0.072768 5 6 0 1.483156 0.016349 -0.100618 6 1 0 1.864048 -0.121032 -1.150430 7 6 0 -1.474087 0.087231 0.120821 8 1 0 -2.386291 0.215328 -0.521752 9 6 0 -0.727146 -1.158999 -0.309404 10 1 0 -1.302522 -2.069196 0.001272 11 1 0 -0.646237 -1.178570 -1.428013 12 6 0 0.661044 -1.195241 0.296478 13 1 0 0.573666 -1.226642 1.415240 14 1 0 1.192572 -2.128474 -0.023733 15 1 0 -1.831717 -0.031995 1.180282 16 1 0 2.380689 0.098533 0.568475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8062821 4.5930224 2.5885374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2760236997 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999293 0.003316 -0.001851 0.037417 Ang= 4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161496802800E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9993 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 0.000830228 -0.001309086 0.000417126 2 1 -0.000150946 0.000162917 -0.000180479 3 6 0.000632532 0.000519283 0.000780335 4 1 -0.000119565 -0.000060586 -0.000135547 5 6 -0.000754461 0.001301424 -0.002148134 6 1 0.000299312 -0.000330602 0.000167221 7 6 0.000578717 0.001871305 -0.000580045 8 1 -0.000076007 0.000043950 0.000056954 9 6 0.000003106 -0.001809452 -0.000180481 10 1 0.000051519 -0.000269401 0.000180805 11 1 -0.000049410 -0.000163051 0.000048432 12 6 -0.000827728 -0.000633126 0.001821458 13 1 -0.000410646 0.000260219 -0.000212752 14 1 -0.000040795 0.000257702 -0.000262973 15 1 0.000055677 -0.000139851 0.000057161 16 1 -0.000021532 0.000298356 0.000170920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148134 RMS 0.000702308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474031 RMS 0.000360601 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 11 DE= -4.36D-04 DEPred=-5.80D-04 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 3.2825D+00 1.3048D+00 Trust test= 7.51D-01 RLast= 4.35D-01 DXMaxT set to 1.95D+00 ITU= 1 0 0 1 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00542 0.00860 0.01668 0.01808 Eigenvalues --- 0.03065 0.03421 0.03663 0.03837 0.04165 Eigenvalues --- 0.04285 0.05051 0.06619 0.07200 0.07820 Eigenvalues --- 0.08188 0.08471 0.08519 0.09252 0.10290 Eigenvalues --- 0.11052 0.11196 0.11338 0.13648 0.15573 Eigenvalues --- 0.17819 0.31388 0.31872 0.31912 0.31948 Eigenvalues --- 0.32014 0.33242 0.33863 0.34325 0.35733 Eigenvalues --- 0.36354 0.37557 0.41764 0.42351 0.48945 Eigenvalues --- 0.65816 1.33291 RFO step: Lambda=-6.65442902D-05 EMin= 2.43177853D-03 Quartic linear search produced a step of -0.09385. Iteration 1 RMS(Cart)= 0.00507187 RMS(Int)= 0.00002940 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00002443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08192 -0.00020 0.00025 -0.00102 -0.00077 2.08115 R2 2.52475 0.00082 -0.00041 0.00152 0.00111 2.52586 R3 2.80258 0.00047 -0.00125 0.00203 0.00077 2.80335 R4 2.08152 -0.00014 -0.00010 -0.00028 -0.00038 2.08114 R5 2.80221 0.00050 0.00086 -0.00074 0.00011 2.80232 R6 2.12631 -0.00008 0.00001 -0.00073 -0.00072 2.12558 R7 2.86685 0.00013 -0.00086 -0.00022 -0.00106 2.86579 R8 2.12122 -0.00014 0.00038 0.00044 0.00082 2.12204 R9 2.12241 0.00000 -0.00040 0.00021 -0.00019 2.12222 R10 2.86348 0.00147 0.00192 0.00031 0.00224 2.86573 R11 2.12506 0.00001 -0.00003 0.00003 0.00000 2.12506 R12 2.11787 -0.00012 -0.00018 0.00069 0.00051 2.11838 R13 2.11971 -0.00004 -0.00005 0.00001 -0.00004 2.11967 R14 2.86309 -0.00071 -0.00035 -0.00019 -0.00056 2.86254 R15 2.12142 -0.00019 -0.00003 -0.00141 -0.00144 2.11998 R16 2.11783 -0.00002 0.00005 0.00040 0.00045 2.11828 A1 2.11556 0.00003 -0.00006 0.00037 0.00028 2.11584 A2 2.01376 0.00015 -0.00075 0.00204 0.00127 2.01502 A3 2.15381 -0.00018 0.00082 -0.00245 -0.00158 2.15223 A4 2.11565 0.00016 0.00036 -0.00013 0.00021 2.11586 A5 2.15164 -0.00031 -0.00118 0.00108 -0.00005 2.15159 A6 2.01571 0.00015 0.00084 -0.00092 -0.00009 2.01562 A7 1.89176 -0.00029 0.00041 0.00028 0.00067 1.89244 A8 1.96207 0.00084 0.00128 0.00268 0.00402 1.96608 A9 1.91748 -0.00035 -0.00127 -0.00255 -0.00384 1.91365 A10 1.90726 0.00029 0.00186 0.00423 0.00610 1.91336 A11 1.86964 0.00007 -0.00117 0.00026 -0.00090 1.86874 A12 1.91320 -0.00058 -0.00124 -0.00489 -0.00617 1.90703 A13 1.91179 0.00010 0.00106 -0.00001 0.00102 1.91281 A14 1.96181 -0.00042 -0.00172 -0.00004 -0.00171 1.96010 A15 1.89637 0.00015 -0.00049 0.00142 0.00093 1.89730 A16 1.90893 0.00034 0.00133 -0.00193 -0.00064 1.90829 A17 1.86796 -0.00003 0.00048 -0.00002 0.00047 1.86843 A18 1.91459 -0.00013 -0.00060 0.00061 0.00004 1.91463 A19 1.91364 -0.00014 0.00106 -0.00414 -0.00309 1.91055 A20 1.91033 -0.00024 0.00032 -0.00067 -0.00037 1.90996 A21 1.93669 0.00099 -0.00121 0.00783 0.00668 1.94337 A22 1.87476 0.00022 0.00062 -0.00117 -0.00053 1.87423 A23 1.91783 -0.00063 -0.00015 -0.00386 -0.00403 1.91381 A24 1.90953 -0.00022 -0.00061 0.00172 0.00109 1.91061 A25 1.95276 -0.00107 -0.00108 -0.00791 -0.00892 1.94384 A26 1.90220 0.00065 0.00128 0.00569 0.00696 1.90916 A27 1.91053 0.00040 0.00044 0.00065 0.00103 1.91157 A28 1.90486 0.00013 -0.00037 0.00357 0.00319 1.90805 A29 1.91794 0.00007 -0.00016 -0.00148 -0.00167 1.91627 A30 1.87378 -0.00015 -0.00007 -0.00013 -0.00019 1.87358 D1 -0.00991 0.00009 -0.00030 -0.00268 -0.00301 -0.01292 D2 -3.12970 -0.00025 -0.00334 -0.00449 -0.00788 -3.13758 D3 -3.13954 0.00037 -0.00072 0.00102 0.00026 -3.13928 D4 0.02386 0.00003 -0.00377 -0.00079 -0.00462 0.01925 D5 -1.26837 0.00039 0.01026 -0.00373 0.00652 -1.26186 D6 2.90474 -0.00030 0.00678 -0.01092 -0.00419 2.90055 D7 0.76918 0.00011 0.00840 -0.00467 0.00371 0.77289 D8 1.86189 0.00013 0.01067 -0.00724 0.00342 1.86531 D9 -0.24818 -0.00057 0.00718 -0.01443 -0.00729 -0.25547 D10 -2.38374 -0.00015 0.00880 -0.00818 0.00061 -2.38313 D11 -2.42194 0.00036 -0.00456 0.01819 0.01362 -2.40833 D12 -0.29606 0.00058 -0.00329 0.01569 0.01237 -0.28369 D13 1.82623 0.00025 -0.00545 0.01742 0.01196 1.83819 D14 0.74031 0.00004 -0.00745 0.01647 0.00900 0.74931 D15 2.86619 0.00027 -0.00618 0.01397 0.00776 2.87395 D16 -1.29470 -0.00006 -0.00834 0.01569 0.00734 -1.28736 D17 0.74093 0.00031 -0.00362 0.01070 0.00707 0.74801 D18 -1.36726 0.00039 -0.00332 0.00745 0.00414 -1.36312 D19 2.87132 -0.00003 -0.00423 0.00399 -0.00024 2.87108 D20 -1.36022 -0.00006 -0.00633 0.00572 -0.00063 -1.36084 D21 2.81478 0.00002 -0.00602 0.00248 -0.00356 2.81122 D22 0.77017 -0.00040 -0.00694 -0.00099 -0.00794 0.76223 D23 2.87891 0.00002 -0.00526 0.00576 0.00049 2.87941 D24 0.77072 0.00010 -0.00496 0.00252 -0.00244 0.76828 D25 -1.27389 -0.00032 -0.00588 -0.00095 -0.00682 -1.28071 D26 2.90225 -0.00008 0.00630 -0.01378 -0.00747 2.89477 D27 -1.32863 -0.00003 0.00789 -0.01801 -0.01013 -1.33877 D28 0.78051 0.00016 0.00658 -0.01129 -0.00471 0.77580 D29 -1.25343 0.00001 0.00742 -0.01519 -0.00777 -1.26119 D30 0.79887 0.00006 0.00900 -0.01942 -0.01042 0.78845 D31 2.90802 0.00025 0.00769 -0.01270 -0.00500 2.90302 D32 0.79038 0.00010 0.00843 -0.01598 -0.00755 0.78283 D33 2.84268 0.00014 0.01002 -0.02021 -0.01020 2.83248 D34 -1.33136 0.00033 0.00871 -0.01349 -0.00478 -1.33614 D35 -1.02643 -0.00012 -0.00279 0.00078 -0.00202 -1.02844 D36 1.08022 0.00010 -0.00213 0.00525 0.00311 1.08333 D37 3.13063 0.00004 -0.00252 0.00633 0.00378 3.13441 D38 3.13749 -0.00017 -0.00324 0.00342 0.00019 3.13767 D39 -1.03905 0.00005 -0.00257 0.00788 0.00531 -1.03374 D40 1.01135 -0.00001 -0.00296 0.00896 0.00598 1.01734 D41 1.08319 0.00006 -0.00354 0.00609 0.00255 1.08574 D42 -3.09334 0.00028 -0.00288 0.01055 0.00768 -3.08566 D43 -1.04294 0.00022 -0.00327 0.01163 0.00835 -1.03459 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.019633 0.001800 NO RMS Displacement 0.005072 0.001200 NO Predicted change in Energy=-3.828011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270379 -0.637850 -0.048060 2 1 0 2.222056 -1.187255 -0.121001 3 6 0 1.245827 0.693841 0.064045 4 1 0 2.176774 1.281171 0.099007 5 6 0 0.045958 -1.473636 -0.102232 6 1 0 -0.085975 -1.843160 -1.156388 7 6 0 -0.008029 1.478464 0.170222 8 1 0 0.069608 2.400514 -0.466171 9 6 0 -1.225204 0.678268 -0.251528 10 1 0 -2.154765 1.207464 0.083887 11 1 0 -1.260828 0.615183 -1.370866 12 6 0 -1.195755 -0.719201 0.332253 13 1 0 -1.219342 -0.654323 1.451972 14 1 0 -2.109012 -1.284171 0.010871 15 1 0 -0.129882 1.821430 1.234224 16 1 0 0.177152 -2.378156 0.550157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101297 0.000000 3 C 1.336626 2.127389 0.000000 4 H 2.127398 2.478625 1.101291 0.000000 5 C 1.483469 2.194942 2.483000 3.488529 0.000000 6 H 2.126232 2.613283 3.114406 4.056784 1.124811 7 C 2.482088 3.487714 1.482924 2.194849 2.965138 8 H 3.293679 4.198126 2.139475 2.452041 3.891279 9 C 2.828692 3.921838 2.491149 3.472725 2.503764 10 H 3.892840 4.993317 3.439219 4.332192 3.473632 11 H 3.118801 4.115997 2.889373 3.797523 2.771333 12 C 2.496612 3.479360 2.833716 3.928084 1.516509 13 H 2.906730 3.821188 3.133839 4.136455 2.165134 14 H 3.441146 4.334159 3.894907 4.995669 2.166238 15 H 3.106934 4.052213 2.129167 2.627024 3.560126 16 H 2.140485 2.459742 3.288698 4.194366 1.122934 6 7 8 9 10 6 H 0.000000 7 C 3.577591 0.000000 8 H 4.302253 1.123031 0.000000 9 C 2.911050 1.516477 2.165350 0.000000 10 H 3.889020 2.165495 2.583364 1.120997 0.000000 11 H 2.733081 2.165574 2.403319 1.121680 1.807270 12 C 2.170472 2.503334 3.459949 1.514789 2.166431 13 H 3.082433 2.767480 3.830496 2.162810 2.492574 14 H 2.401591 3.474431 4.307071 2.168210 2.493124 15 H 4.375635 1.124533 1.807340 2.171177 2.408398 16 H 1.807693 3.879712 4.886735 3.457026 4.302548 11 12 13 14 15 11 H 0.000000 12 C 2.164585 0.000000 13 H 3.095446 1.121845 0.000000 14 H 2.497230 1.120944 1.806929 0.000000 15 H 3.085542 2.899042 2.713613 3.880503 0.000000 16 H 3.836431 2.164368 2.394800 2.591174 4.265999 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 0.654552 1.297465 -0.046853 2 1 0 1.214876 2.244247 -0.096805 3 6 0 -0.679057 1.285336 0.042090 4 1 0 -1.257313 2.221820 0.080269 5 6 0 1.478532 0.065211 -0.104170 6 1 0 1.864819 -0.055743 -1.153624 7 6 0 -1.478228 0.038425 0.116937 8 1 0 -2.388313 0.134703 -0.533967 9 6 0 -0.683413 -1.181034 -0.308373 10 1 0 -1.227834 -2.109612 0.004650 11 1 0 -0.601390 -1.201555 -1.426862 12 6 0 0.704003 -1.174499 0.299593 13 1 0 0.619573 -1.213166 1.417588 14 1 0 1.265027 -2.089028 -0.025065 15 1 0 -1.840738 -0.094785 1.173070 16 1 0 2.372960 0.177691 0.565404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8010106 4.5951712 2.5881888 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2642765951 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.000249 0.000231 -0.017083 Ang= -1.96 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) = -0.161861744137E-01 A.U. after 10 cycles NFock= 9 Conv=0.19D-08 -V/T= 0.9993 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 -0.000128413 -0.000057224 0.000178125 2 1 -0.000048761 -0.000000974 0.000002862 3 6 0.000614097 -0.000044781 0.000408810 4 1 -0.000002437 -0.000032881 -0.000059899 5 6 0.000240764 -0.000445517 -0.000391242 6 1 -0.000070450 0.000019711 0.000091619 7 6 -0.000005281 0.000423387 -0.000451199 8 1 -0.000007764 0.000005975 0.000066456 9 6 -0.000957987 -0.000046113 0.000444105 10 1 -0.000015198 -0.000055009 -0.000016341 11 1 0.000084476 -0.000298174 0.000102988 12 6 -0.000065813 0.000362116 -0.000111095 13 1 0.000015816 0.000206357 -0.000060183 14 1 0.000087417 0.000163046 -0.000130099 15 1 0.000074254 -0.000178734 -0.000025092 16 1 0.000185279 -0.000021184 -0.000049816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957987 RMS 0.000248473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485702 RMS 0.000139039 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 DE= -3.65D-05 DEPred=-3.83D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 3.2825D+00 1.4179D-01 Trust test= 9.53D-01 RLast= 4.73D-02 DXMaxT set to 1.95D+00 ITU= 1 1 0 0 1 0 1 0 1 1 0 0 Eigenvalues --- 0.00226 0.00558 0.00875 0.01674 0.01809 Eigenvalues --- 0.03074 0.03303 0.03714 0.03819 0.04165 Eigenvalues --- 0.04291 0.04439 0.07149 0.07207 0.07963 Eigenvalues --- 0.08347 0.08468 0.08565 0.09282 0.10486 Eigenvalues --- 0.11071 0.11198 0.11337 0.13747 0.17543 Eigenvalues --- 0.18876 0.31428 0.31824 0.31891 0.31957 Eigenvalues --- 0.32052 0.32673 0.34106 0.34282 0.35744 Eigenvalues --- 0.36286 0.37017 0.40939 0.42486 0.48829 Eigenvalues --- 0.64765 1.32257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.11841477D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95905 0.04095 Iteration 1 RMS(Cart)= 0.00363938 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08115 -0.00004 0.00003 -0.00014 -0.00011 2.08104 R2 2.52586 0.00011 -0.00005 0.00069 0.00065 2.52650 R3 2.80335 0.00001 -0.00003 0.00021 0.00018 2.80353 R4 2.08114 -0.00002 0.00002 -0.00017 -0.00015 2.08099 R5 2.80232 0.00047 0.00000 0.00106 0.00106 2.80338 R6 2.12558 -0.00008 0.00003 -0.00052 -0.00049 2.12509 R7 2.86579 0.00049 0.00004 0.00091 0.00095 2.86674 R8 2.12204 0.00001 -0.00003 0.00012 0.00008 2.12212 R9 2.12222 -0.00003 0.00001 -0.00035 -0.00034 2.12188 R10 2.86573 0.00042 -0.00009 0.00048 0.00038 2.86611 R11 2.12506 -0.00009 0.00000 0.00006 0.00006 2.12512 R12 2.11838 -0.00002 -0.00002 -0.00017 -0.00019 2.11819 R13 2.11967 -0.00009 0.00000 -0.00008 -0.00008 2.11959 R14 2.86254 -0.00044 0.00002 -0.00167 -0.00164 2.86090 R15 2.11998 -0.00005 0.00006 -0.00042 -0.00036 2.11962 R16 2.11828 -0.00012 -0.00002 0.00005 0.00003 2.11831 A1 2.11584 -0.00004 -0.00001 -0.00001 -0.00002 2.11582 A2 2.01502 -0.00009 -0.00005 -0.00002 -0.00007 2.01496 A3 2.15223 0.00013 0.00006 0.00002 0.00008 2.15230 A4 2.11586 0.00004 -0.00001 0.00016 0.00016 2.11602 A5 2.15159 -0.00015 0.00000 -0.00029 -0.00029 2.15130 A6 2.01562 0.00011 0.00000 0.00014 0.00015 2.01576 A7 1.89244 0.00018 -0.00003 0.00217 0.00215 1.89459 A8 1.96608 -0.00016 -0.00016 -0.00169 -0.00185 1.96423 A9 1.91365 -0.00015 0.00016 -0.00194 -0.00178 1.91186 A10 1.91336 -0.00005 -0.00025 0.00014 -0.00011 1.91325 A11 1.86874 -0.00004 0.00004 -0.00031 -0.00028 1.86846 A12 1.90703 0.00022 0.00025 0.00169 0.00194 1.90897 A13 1.91281 0.00001 -0.00004 0.00096 0.00092 1.91373 A14 1.96010 0.00014 0.00007 0.00230 0.00236 1.96246 A15 1.89730 -0.00016 -0.00004 -0.00291 -0.00294 1.89436 A16 1.90829 0.00004 0.00003 0.00025 0.00028 1.90857 A17 1.86843 0.00005 -0.00002 0.00072 0.00070 1.86913 A18 1.91463 -0.00009 0.00000 -0.00140 -0.00140 1.91323 A19 1.91055 0.00013 0.00013 -0.00014 -0.00001 1.91053 A20 1.90996 0.00011 0.00002 0.00054 0.00056 1.91052 A21 1.94337 -0.00015 -0.00027 0.00030 0.00002 1.94339 A22 1.87423 0.00003 0.00002 0.00090 0.00092 1.87515 A23 1.91381 0.00008 0.00016 0.00073 0.00090 1.91470 A24 1.91061 -0.00019 -0.00004 -0.00231 -0.00235 1.90827 A25 1.94384 0.00029 0.00037 0.00133 0.00169 1.94553 A26 1.90916 -0.00002 -0.00028 0.00219 0.00191 1.91107 A27 1.91157 -0.00003 -0.00004 -0.00181 -0.00184 1.90972 A28 1.90805 -0.00016 -0.00013 -0.00009 -0.00022 1.90783 A29 1.91627 -0.00022 0.00007 -0.00284 -0.00277 1.91351 A30 1.87358 0.00012 0.00001 0.00123 0.00124 1.87482 D1 -0.01292 0.00004 0.00012 0.00109 0.00122 -0.01171 D2 -3.13758 -0.00003 0.00032 -0.00021 0.00011 -3.13747 D3 -3.13928 0.00006 -0.00001 0.00192 0.00192 -3.13737 D4 0.01925 -0.00001 0.00019 0.00062 0.00081 0.02006 D5 -1.26186 0.00000 -0.00027 -0.00534 -0.00560 -1.26746 D6 2.90055 0.00003 0.00017 -0.00593 -0.00576 2.89479 D7 0.77289 -0.00003 -0.00015 -0.00555 -0.00571 0.76718 D8 1.86531 -0.00002 -0.00014 -0.00612 -0.00626 1.85905 D9 -0.25547 0.00001 0.00030 -0.00672 -0.00642 -0.26189 D10 -2.38313 -0.00005 -0.00002 -0.00634 -0.00637 -2.38950 D11 -2.40833 0.00000 -0.00056 0.00456 0.00400 -2.40432 D12 -0.28369 0.00016 -0.00051 0.00710 0.00660 -0.27709 D13 1.83819 0.00003 -0.00049 0.00482 0.00433 1.84252 D14 0.74931 -0.00006 -0.00037 0.00332 0.00296 0.75227 D15 2.87395 0.00009 -0.00032 0.00586 0.00555 2.87950 D16 -1.28736 -0.00003 -0.00030 0.00358 0.00328 -1.28408 D17 0.74801 0.00014 -0.00029 0.00592 0.00563 0.75364 D18 -1.36312 0.00016 -0.00017 0.00372 0.00354 -1.35957 D19 2.87108 0.00004 0.00001 0.00200 0.00201 2.87309 D20 -1.36084 0.00005 0.00003 0.00418 0.00421 -1.35663 D21 2.81122 0.00007 0.00015 0.00198 0.00212 2.81334 D22 0.76223 -0.00005 0.00033 0.00026 0.00059 0.76281 D23 2.87941 0.00000 -0.00002 0.00351 0.00348 2.88289 D24 0.76828 0.00002 0.00010 0.00130 0.00140 0.76968 D25 -1.28071 -0.00010 0.00028 -0.00042 -0.00014 -1.28084 D26 2.89477 -0.00013 0.00031 -0.00725 -0.00695 2.88783 D27 -1.33877 0.00004 0.00041 -0.00593 -0.00552 -1.34428 D28 0.77580 -0.00022 0.00019 -0.00827 -0.00808 0.76773 D29 -1.26119 0.00000 0.00032 -0.00432 -0.00400 -1.26520 D30 0.78845 0.00018 0.00043 -0.00300 -0.00257 0.78588 D31 2.90302 -0.00009 0.00020 -0.00534 -0.00513 2.89789 D32 0.78283 0.00003 0.00031 -0.00412 -0.00381 0.77902 D33 2.83248 0.00021 0.00042 -0.00280 -0.00238 2.83010 D34 -1.33614 -0.00006 0.00020 -0.00513 -0.00494 -1.34108 D35 -1.02844 0.00008 0.00008 0.00180 0.00188 -1.02656 D36 1.08333 0.00014 -0.00013 0.00534 0.00521 1.08855 D37 3.13441 0.00007 -0.00015 0.00513 0.00497 3.13938 D38 3.13767 -0.00004 -0.00001 0.00129 0.00128 3.13896 D39 -1.03374 0.00002 -0.00022 0.00483 0.00461 -1.02912 D40 1.01734 -0.00005 -0.00025 0.00462 0.00437 1.02171 D41 1.08574 -0.00001 -0.00010 0.00113 0.00103 1.08677 D42 -3.08566 0.00005 -0.00031 0.00467 0.00436 -3.08131 D43 -1.03459 -0.00002 -0.00034 0.00446 0.00411 -1.03048 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.012962 0.001800 NO RMS Displacement 0.003640 0.001200 NO Predicted change in Energy=-6.722522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270912 -0.638553 -0.045243 2 1 0 2.222548 -1.188430 -0.114141 3 6 0 1.246583 0.693559 0.065978 4 1 0 2.177505 1.280648 0.103068 5 6 0 0.046273 -1.473837 -0.104537 6 1 0 -0.086605 -1.839596 -1.159610 7 6 0 -0.007985 1.478789 0.166952 8 1 0 0.069687 2.398425 -0.472599 9 6 0 -1.227070 0.678393 -0.249602 10 1 0 -2.155138 1.207698 0.089423 11 1 0 -1.266989 0.613338 -1.368641 12 6 0 -1.194544 -0.718609 0.332877 13 1 0 -1.218418 -0.654324 1.452433 14 1 0 -2.107592 -1.282871 0.009604 15 1 0 -0.128651 1.824786 1.230141 16 1 0 0.178444 -2.380831 0.544288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101238 0.000000 3 C 1.336968 2.127636 0.000000 4 H 2.127732 2.479023 1.101211 0.000000 5 C 1.483562 2.194932 2.483430 3.488902 0.000000 6 H 2.127715 2.617100 3.113893 4.056658 1.124551 7 C 2.482688 3.488316 1.483482 2.195383 2.965577 8 H 3.293754 4.198671 2.140495 2.454326 3.889786 9 C 2.831258 3.924697 2.493748 3.475373 2.504903 10 H 3.894175 4.994698 3.440435 4.333279 3.474833 11 H 3.124029 4.122743 2.895273 3.804704 2.771086 12 C 2.495567 3.478085 2.832764 3.926901 1.517013 13 H 2.905175 3.818334 3.132933 4.134875 2.166841 14 H 3.439832 4.332938 3.893577 4.994239 2.165325 15 H 3.106996 4.051507 2.127491 2.623878 3.562707 16 H 2.139291 2.456362 3.289616 4.194920 1.122979 6 7 8 9 10 6 H 0.000000 7 C 3.574580 0.000000 8 H 4.296189 1.122849 0.000000 9 C 2.910163 1.516680 2.165598 0.000000 10 H 3.889077 2.165587 2.585255 1.120898 0.000000 11 H 2.730181 2.166135 2.403358 1.121640 1.807768 12 C 2.170635 2.502801 3.458754 1.513921 2.166258 13 H 3.083608 2.769075 3.832002 2.161742 2.490455 14 H 2.400290 3.472733 4.304069 2.165425 2.492302 15 H 4.374972 1.124565 1.807684 2.170341 2.405969 16 H 1.807333 3.882499 4.887451 3.458985 4.304654 11 12 13 14 15 11 H 0.000000 12 C 2.162059 0.000000 13 H 3.093183 1.121653 0.000000 14 H 2.490338 1.120961 1.807611 0.000000 15 H 3.084978 2.900012 2.717166 3.881167 0.000000 16 H 3.835834 2.166280 2.399328 2.591787 4.272226 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 0.667707 1.291412 -0.045437 2 1 0 1.237553 2.232586 -0.092239 3 6 0 -0.666357 1.292495 0.042639 4 1 0 -1.235334 2.234502 0.082069 5 6 0 1.479325 0.051059 -0.106730 6 1 0 1.860640 -0.075470 -1.157064 7 6 0 -1.478067 0.052805 0.113448 8 1 0 -2.384723 0.157283 -0.540654 9 6 0 -0.695008 -1.176660 -0.305542 10 1 0 -1.248513 -2.098190 0.011989 11 1 0 -0.611328 -1.203366 -1.423737 12 6 0 0.692034 -1.179852 0.301139 13 1 0 0.607843 -1.216943 1.419013 14 1 0 1.243521 -2.099818 -0.024560 15 1 0 -1.844822 -0.074641 1.168860 16 1 0 2.377362 0.156498 0.559223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987440 4.5953663 2.5870360 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2561681379 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000398 0.000041 0.004826 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161921298660E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 0.9993 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 -0.000116785 0.000417211 -0.000061808 2 1 -0.000004936 0.000012464 0.000014159 3 6 -0.000009825 -0.000439807 0.000029826 4 1 -0.000018942 -0.000017605 0.000009543 5 6 0.000237933 0.000090917 0.000159842 6 1 0.000008617 0.000085626 -0.000015406 7 6 0.000253997 0.000176431 -0.000113733 8 1 0.000054950 -0.000005560 0.000018953 9 6 -0.000163692 0.000254525 0.000063780 10 1 -0.000036356 -0.000045889 -0.000028804 11 1 0.000063732 -0.000045672 -0.000008731 12 6 -0.000289737 -0.000510529 -0.000131317 13 1 0.000139938 0.000030401 -0.000005992 14 1 -0.000044891 -0.000023979 0.000083045 15 1 0.000003394 -0.000003617 -0.000000487 16 1 -0.000077398 0.000025084 -0.000012871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510529 RMS 0.000151516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438006 RMS 0.000078073 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 DE= -5.96D-06 DEPred=-6.72D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 3.2825D+00 8.8727D-02 Trust test= 8.86D-01 RLast= 2.96D-02 DXMaxT set to 1.95D+00 ITU= 1 1 1 0 0 1 0 1 0 1 1 0 0 Eigenvalues --- 0.00217 0.00560 0.00891 0.01685 0.01812 Eigenvalues --- 0.03065 0.03357 0.03726 0.03799 0.04165 Eigenvalues --- 0.04243 0.04557 0.07110 0.07227 0.07942 Eigenvalues --- 0.08310 0.08480 0.08527 0.09282 0.10481 Eigenvalues --- 0.11105 0.11209 0.11341 0.13647 0.17561 Eigenvalues --- 0.19236 0.31387 0.31861 0.31914 0.31960 Eigenvalues --- 0.32055 0.33154 0.34127 0.34320 0.35735 Eigenvalues --- 0.36356 0.37570 0.41661 0.42838 0.48779 Eigenvalues --- 0.64491 1.35431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-5.92728856D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89944 0.10387 -0.00330 Iteration 1 RMS(Cart)= 0.00061516 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08104 -0.00001 0.00001 -0.00001 -0.00001 2.08103 R2 2.52650 -0.00044 -0.00006 -0.00013 -0.00019 2.52632 R3 2.80353 -0.00007 -0.00002 0.00015 0.00013 2.80366 R4 2.08099 -0.00003 0.00001 -0.00001 0.00000 2.08099 R5 2.80338 -0.00005 -0.00011 -0.00014 -0.00025 2.80313 R6 2.12509 -0.00001 0.00005 -0.00008 -0.00004 2.12506 R7 2.86674 -0.00004 -0.00010 0.00036 0.00026 2.86700 R8 2.12212 -0.00004 -0.00001 -0.00008 -0.00009 2.12204 R9 2.12188 -0.00001 0.00003 0.00001 0.00004 2.12192 R10 2.86611 0.00026 -0.00003 -0.00028 -0.00031 2.86580 R11 2.12512 0.00000 -0.00001 0.00002 0.00001 2.12513 R12 2.11819 0.00000 0.00002 -0.00002 0.00000 2.11819 R13 2.11959 0.00001 0.00001 0.00002 0.00002 2.11962 R14 2.86090 0.00029 0.00016 0.00028 0.00044 2.86134 R15 2.11962 -0.00001 0.00003 -0.00002 0.00001 2.11963 R16 2.11831 0.00002 0.00000 -0.00008 -0.00009 2.11822 A1 2.11582 -0.00007 0.00000 0.00004 0.00005 2.11587 A2 2.01496 -0.00005 0.00001 -0.00005 -0.00004 2.01492 A3 2.15230 0.00011 -0.00001 0.00001 -0.00001 2.15230 A4 2.11602 -0.00003 -0.00002 0.00009 0.00008 2.11610 A5 2.15130 0.00006 0.00003 0.00007 0.00010 2.15140 A6 2.01576 -0.00003 -0.00002 -0.00016 -0.00017 2.01559 A7 1.89459 -0.00006 -0.00021 0.00017 -0.00005 1.89454 A8 1.96423 0.00010 0.00020 -0.00021 -0.00001 1.96422 A9 1.91186 0.00003 0.00017 0.00019 0.00036 1.91222 A10 1.91325 -0.00002 0.00003 -0.00031 -0.00028 1.91297 A11 1.86846 0.00004 0.00003 0.00050 0.00052 1.86898 A12 1.90897 -0.00009 -0.00022 -0.00030 -0.00051 1.90845 A13 1.91373 -0.00002 -0.00009 -0.00026 -0.00035 1.91338 A14 1.96246 -0.00006 -0.00024 0.00038 0.00014 1.96260 A15 1.89436 0.00002 0.00030 0.00001 0.00031 1.89467 A16 1.90857 0.00008 -0.00003 0.00006 0.00003 1.90860 A17 1.86913 -0.00001 -0.00007 -0.00003 -0.00010 1.86903 A18 1.91323 0.00000 0.00014 -0.00019 -0.00005 1.91318 A19 1.91053 0.00006 -0.00001 0.00004 0.00003 1.91057 A20 1.91052 -0.00003 -0.00006 0.00014 0.00008 1.91060 A21 1.94339 0.00001 0.00002 0.00023 0.00025 1.94364 A22 1.87515 0.00001 -0.00009 0.00016 0.00006 1.87522 A23 1.91470 -0.00001 -0.00010 -0.00015 -0.00025 1.91445 A24 1.90827 -0.00004 0.00024 -0.00042 -0.00018 1.90809 A25 1.94553 -0.00018 -0.00020 -0.00027 -0.00047 1.94506 A26 1.91107 -0.00004 -0.00017 -0.00034 -0.00051 1.91056 A27 1.90972 0.00011 0.00019 0.00034 0.00053 1.91025 A28 1.90783 0.00005 0.00003 0.00001 0.00005 1.90787 A29 1.91351 0.00008 0.00027 -0.00012 0.00015 1.91365 A30 1.87482 -0.00002 -0.00013 0.00041 0.00028 1.87510 D1 -0.01171 -0.00001 -0.00013 -0.00021 -0.00035 -0.01205 D2 -3.13747 -0.00003 -0.00004 -0.00069 -0.00073 -3.13820 D3 -3.13737 -0.00001 -0.00019 -0.00032 -0.00052 -3.13788 D4 0.02006 -0.00004 -0.00010 -0.00080 -0.00090 0.01916 D5 -1.26746 -0.00003 0.00058 -0.00127 -0.00069 -1.26815 D6 2.89479 -0.00003 0.00056 -0.00087 -0.00030 2.89449 D7 0.76718 0.00000 0.00059 -0.00048 0.00011 0.76729 D8 1.85905 -0.00003 0.00064 -0.00117 -0.00053 1.85852 D9 -0.26189 -0.00002 0.00062 -0.00076 -0.00014 -0.26203 D10 -2.38950 0.00001 0.00064 -0.00037 0.00027 -2.38923 D11 -2.40432 0.00000 -0.00036 0.00173 0.00137 -2.40295 D12 -0.27709 0.00005 -0.00062 0.00188 0.00126 -0.27583 D13 1.84252 0.00001 -0.00040 0.00190 0.00150 1.84402 D14 0.75227 -0.00002 -0.00027 0.00127 0.00101 0.75327 D15 2.87950 0.00003 -0.00053 0.00143 0.00090 2.88040 D16 -1.28408 -0.00001 -0.00031 0.00145 0.00114 -1.28294 D17 0.75364 -0.00005 -0.00054 0.00093 0.00038 0.75402 D18 -1.35957 0.00003 -0.00034 0.00131 0.00097 -1.35860 D19 2.87309 0.00001 -0.00020 0.00082 0.00062 2.87371 D20 -1.35663 -0.00003 -0.00043 0.00107 0.00064 -1.35599 D21 2.81334 0.00005 -0.00023 0.00146 0.00123 2.81457 D22 0.76281 0.00003 -0.00009 0.00096 0.00088 0.76369 D23 2.88289 -0.00002 -0.00035 0.00081 0.00047 2.88336 D24 0.76968 0.00007 -0.00015 0.00120 0.00106 0.77073 D25 -1.28084 0.00004 -0.00001 0.00071 0.00070 -1.28014 D26 2.88783 -0.00001 0.00067 -0.00141 -0.00074 2.88709 D27 -1.34428 0.00002 0.00052 -0.00111 -0.00059 -1.34488 D28 0.76773 -0.00004 0.00080 -0.00140 -0.00060 0.76712 D29 -1.26520 -0.00002 0.00038 -0.00144 -0.00106 -1.26626 D30 0.78588 0.00001 0.00022 -0.00114 -0.00092 0.78496 D31 2.89789 -0.00005 0.00050 -0.00143 -0.00093 2.89696 D32 0.77902 0.00001 0.00036 -0.00155 -0.00119 0.77783 D33 2.83010 0.00004 0.00021 -0.00125 -0.00105 2.82905 D34 -1.34108 -0.00002 0.00048 -0.00154 -0.00106 -1.34213 D35 -1.02656 0.00011 -0.00020 0.00014 -0.00005 -1.02661 D36 1.08855 -0.00002 -0.00051 -0.00045 -0.00097 1.08758 D37 3.13938 0.00004 -0.00049 -0.00003 -0.00051 3.13887 D38 3.13896 0.00004 -0.00013 0.00004 -0.00009 3.13887 D39 -1.02912 -0.00009 -0.00045 -0.00056 -0.00100 -1.03012 D40 1.02171 -0.00004 -0.00042 -0.00013 -0.00055 1.02116 D41 1.08677 0.00005 -0.00009 0.00018 0.00009 1.08686 D42 -3.08131 -0.00008 -0.00041 -0.00042 -0.00083 -3.08214 D43 -1.03048 -0.00002 -0.00039 0.00001 -0.00038 -1.03085 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002488 0.001800 NO RMS Displacement 0.000615 0.001200 YES Predicted change in Energy=-4.858152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270937 -0.638479 -0.045211 2 1 0 2.222594 -1.188310 -0.114161 3 6 0 1.246503 0.693486 0.066546 4 1 0 2.177340 1.280666 0.104385 5 6 0 0.046302 -1.473868 -0.104871 6 1 0 -0.086794 -1.838717 -1.160210 7 6 0 -0.007970 1.478724 0.166710 8 1 0 0.070183 2.397802 -0.473622 9 6 0 -1.226959 0.678330 -0.249532 10 1 0 -2.155013 1.207566 0.089641 11 1 0 -1.267086 0.613059 -1.368564 12 6 0 -1.194648 -0.718883 0.333061 13 1 0 -1.217435 -0.654592 1.452646 14 1 0 -2.107987 -1.282922 0.010378 15 1 0 -0.129052 1.825784 1.229512 16 1 0 0.178045 -2.381063 0.543683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101234 0.000000 3 C 1.336869 2.127572 0.000000 4 H 2.127690 2.479043 1.101213 0.000000 5 C 1.483633 2.194966 2.483404 3.488921 0.000000 6 H 2.127728 2.617349 3.113626 4.056607 1.124531 7 C 2.482552 3.488176 1.483353 2.195152 2.965553 8 H 3.293077 4.197890 2.140142 2.454017 3.889265 9 C 2.831116 3.924548 2.493622 3.475244 2.504810 10 H 3.893996 4.994517 3.440222 4.332996 3.474724 11 H 3.123968 4.122659 2.895539 3.805175 2.770771 12 C 2.495730 3.478205 2.832850 3.926932 1.517150 13 H 2.904451 3.817530 3.132025 4.133707 2.166588 14 H 3.440280 4.333403 3.893835 4.994482 2.165802 15 H 3.107649 4.052216 2.127614 2.623454 3.563570 16 H 2.139581 2.456745 3.289698 4.195048 1.122934 6 7 8 9 10 6 H 0.000000 7 C 3.573842 0.000000 8 H 4.294664 1.122870 0.000000 9 C 2.909439 1.516517 2.165497 0.000000 10 H 3.888380 2.165470 2.585619 1.120899 0.000000 11 H 2.729049 2.166061 2.403023 1.121652 1.807821 12 C 2.170537 2.503069 3.458940 1.514154 2.166278 13 H 3.083426 2.769021 3.832177 2.161985 2.490876 14 H 2.400918 3.472924 4.304232 2.165703 2.492192 15 H 4.375057 1.124570 1.807641 2.170166 2.405414 16 H 1.807631 3.882611 4.887136 3.458773 4.304366 11 12 13 14 15 11 H 0.000000 12 C 2.162139 0.000000 13 H 3.093320 1.121660 0.000000 14 H 2.490650 1.120916 1.807766 0.000000 15 H 3.084773 2.900767 2.717836 3.881562 0.000000 16 H 3.835343 2.165985 2.398809 2.591576 4.273433 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 0.665860 1.292330 -0.045493 2 1 0 1.234403 2.234283 -0.092385 3 6 0 -0.668073 1.291519 0.043063 4 1 0 -1.238417 2.232673 0.083153 5 6 0 1.479250 0.053066 -0.107033 6 1 0 1.859871 -0.073218 -1.157629 7 6 0 -1.478119 0.050853 0.113111 8 1 0 -2.384304 0.154556 -0.541803 9 6 0 -0.693402 -1.177498 -0.305454 10 1 0 -1.245620 -2.099737 0.012264 11 1 0 -0.609426 -1.204377 -1.423635 12 6 0 0.693821 -1.179016 0.301401 13 1 0 0.609646 -1.215060 1.419317 14 1 0 1.246314 -2.098558 -0.023632 15 1 0 -1.845810 -0.077406 1.168104 16 1 0 2.377315 0.159322 0.558676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987720 4.5953403 2.5871031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2567140952 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000004 -0.000676 Ang= 0.08 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) = -0.161928239699E-01 A.U. after 8 cycles NFock= 7 Conv=0.67D-08 -V/T= 0.9993 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 -0.000163239 0.000228939 -0.000036416 2 1 -0.000004193 0.000006611 0.000023118 3 6 0.000067642 -0.000362272 0.000027452 4 1 -0.000000855 -0.000023221 0.000003019 5 6 0.000123409 0.000162688 0.000144219 6 1 0.000026918 0.000048462 -0.000007475 7 6 0.000234898 0.000274557 -0.000074135 8 1 0.000035422 0.000009449 0.000018546 9 6 -0.000312724 0.000060402 0.000087545 10 1 -0.000038330 -0.000036696 -0.000038860 11 1 0.000061300 -0.000043755 0.000000485 12 6 -0.000105308 -0.000330405 -0.000168653 13 1 0.000091211 0.000045268 -0.000016198 14 1 -0.000016024 -0.000028004 0.000071414 15 1 0.000022385 -0.000012633 0.000005545 16 1 -0.000022513 0.000000610 -0.000039607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362272 RMS 0.000121520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351818 RMS 0.000065223 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 DE= -6.94D-07 DEPred=-4.86D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.58D-03 DXMaxT set to 1.95D+00 ITU= 0 1 1 1 0 0 1 0 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00529 0.00849 0.01698 0.01780 Eigenvalues --- 0.03079 0.03355 0.03752 0.03810 0.04166 Eigenvalues --- 0.04313 0.04594 0.06372 0.07200 0.07816 Eigenvalues --- 0.08187 0.08470 0.08689 0.09365 0.10475 Eigenvalues --- 0.11166 0.11252 0.11324 0.13585 0.17604 Eigenvalues --- 0.19362 0.31688 0.31846 0.31918 0.32017 Eigenvalues --- 0.32106 0.32918 0.33959 0.34401 0.35631 Eigenvalues --- 0.36389 0.37430 0.41521 0.43175 0.50244 Eigenvalues --- 0.66702 0.93991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.66714679D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88382 -0.83999 -0.04745 0.00362 Iteration 1 RMS(Cart)= 0.00143838 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08103 -0.00001 -0.00001 0.00002 0.00001 2.08104 R2 2.52632 -0.00031 -0.00014 -0.00007 -0.00021 2.52611 R3 2.80366 -0.00014 0.00012 -0.00018 -0.00006 2.80360 R4 2.08099 -0.00001 0.00000 0.00002 0.00002 2.08101 R5 2.80313 0.00006 -0.00017 0.00009 -0.00008 2.80305 R6 2.12506 -0.00001 -0.00005 0.00004 -0.00001 2.12505 R7 2.86700 -0.00009 0.00027 -0.00022 0.00005 2.86705 R8 2.12204 -0.00003 -0.00007 0.00001 -0.00007 2.12197 R9 2.12192 0.00000 0.00002 0.00001 0.00003 2.12194 R10 2.86580 0.00035 -0.00026 0.00025 -0.00001 2.86579 R11 2.12513 0.00000 0.00001 -0.00001 0.00000 2.12513 R12 2.11819 0.00000 -0.00001 -0.00003 -0.00004 2.11816 R13 2.11962 0.00000 0.00002 0.00001 0.00002 2.11964 R14 2.86134 0.00014 0.00032 0.00007 0.00039 2.86173 R15 2.11963 -0.00002 0.00000 0.00003 0.00003 2.11966 R16 2.11822 0.00001 -0.00008 0.00000 -0.00008 2.11814 A1 2.11587 -0.00006 0.00004 0.00005 0.00009 2.11596 A2 2.01492 -0.00005 -0.00004 0.00006 0.00002 2.01493 A3 2.15230 0.00011 0.00000 -0.00010 -0.00010 2.15220 A4 2.11610 -0.00004 0.00008 -0.00008 0.00000 2.11610 A5 2.15140 0.00003 0.00008 0.00014 0.00021 2.15161 A6 2.01559 0.00000 -0.00015 -0.00006 -0.00021 2.01538 A7 1.89454 -0.00005 0.00005 0.00003 0.00008 1.89462 A8 1.96422 0.00009 -0.00011 -0.00008 -0.00019 1.96402 A9 1.91222 -0.00002 0.00025 0.00001 0.00026 1.91248 A10 1.91297 -0.00001 -0.00027 0.00002 -0.00025 1.91272 A11 1.86898 0.00001 0.00045 -0.00012 0.00033 1.86931 A12 1.90845 -0.00003 -0.00035 0.00015 -0.00020 1.90826 A13 1.91338 0.00002 -0.00027 -0.00012 -0.00039 1.91299 A14 1.96260 -0.00009 0.00023 0.00010 0.00033 1.96293 A15 1.89467 0.00000 0.00014 0.00001 0.00015 1.89482 A16 1.90860 0.00007 0.00004 -0.00002 0.00002 1.90863 A17 1.86903 -0.00002 -0.00006 -0.00001 -0.00007 1.86896 A18 1.91318 0.00002 -0.00010 0.00004 -0.00006 1.91312 A19 1.91057 0.00007 0.00004 0.00012 0.00016 1.91073 A20 1.91060 -0.00003 0.00010 -0.00014 -0.00004 1.91056 A21 1.94364 -0.00002 0.00019 0.00003 0.00022 1.94386 A22 1.87522 0.00001 0.00010 0.00003 0.00012 1.87534 A23 1.91445 0.00000 -0.00017 0.00004 -0.00012 1.91433 A24 1.90809 -0.00003 -0.00026 -0.00008 -0.00035 1.90774 A25 1.94506 -0.00008 -0.00031 -0.00010 -0.00041 1.94466 A26 1.91056 -0.00002 -0.00039 -0.00014 -0.00054 1.91002 A27 1.91025 0.00005 0.00038 0.00015 0.00053 1.91078 A28 1.90787 0.00001 0.00002 0.00003 0.00005 1.90792 A29 1.91365 0.00005 0.00002 0.00011 0.00013 1.91378 A30 1.87510 0.00000 0.00030 -0.00005 0.00026 1.87536 D1 -0.01205 0.00000 -0.00024 0.00007 -0.00017 -0.01222 D2 -3.13820 -0.00001 -0.00061 0.00017 -0.00044 -3.13864 D3 -3.13788 -0.00001 -0.00037 -0.00018 -0.00055 -3.13844 D4 0.01916 -0.00002 -0.00074 -0.00008 -0.00082 0.01834 D5 -1.26815 0.00000 -0.00088 -0.00141 -0.00229 -1.27044 D6 2.89449 -0.00002 -0.00050 -0.00140 -0.00190 2.89259 D7 0.76729 -0.00002 -0.00017 -0.00154 -0.00171 0.76558 D8 1.85852 0.00000 -0.00075 -0.00117 -0.00193 1.85659 D9 -0.26203 -0.00001 -0.00038 -0.00116 -0.00154 -0.26357 D10 -2.38923 -0.00001 -0.00004 -0.00130 -0.00134 -2.39057 D11 -2.40295 -0.00001 0.00134 0.00128 0.00262 -2.40034 D12 -0.27583 0.00003 0.00136 0.00124 0.00259 -0.27323 D13 1.84402 0.00000 0.00148 0.00136 0.00283 1.84686 D14 0.75327 -0.00001 0.00099 0.00138 0.00236 0.75563 D15 2.88040 0.00003 0.00101 0.00133 0.00234 2.88274 D16 -1.28294 0.00000 0.00113 0.00145 0.00258 -1.28036 D17 0.75402 -0.00002 0.00056 0.00120 0.00176 0.75578 D18 -1.35860 0.00004 0.00100 0.00132 0.00232 -1.35628 D19 2.87371 0.00003 0.00064 0.00137 0.00201 2.87572 D20 -1.35599 -0.00002 0.00075 0.00121 0.00196 -1.35403 D21 2.81457 0.00004 0.00119 0.00133 0.00252 2.81709 D22 0.76369 0.00003 0.00083 0.00138 0.00221 0.76591 D23 2.88336 -0.00001 0.00056 0.00126 0.00182 2.88518 D24 0.77073 0.00005 0.00100 0.00138 0.00238 0.77311 D25 -1.28014 0.00004 0.00064 0.00143 0.00207 -1.27807 D26 2.88709 -0.00002 -0.00093 -0.00102 -0.00194 2.88515 D27 -1.34488 0.00001 -0.00073 -0.00099 -0.00172 -1.34660 D28 0.76712 -0.00006 -0.00087 -0.00117 -0.00204 0.76508 D29 -1.26626 -0.00001 -0.00109 -0.00112 -0.00220 -1.26846 D30 0.78496 0.00002 -0.00089 -0.00109 -0.00198 0.78298 D31 2.89696 -0.00005 -0.00103 -0.00127 -0.00230 2.89466 D32 0.77783 0.00002 -0.00119 -0.00112 -0.00231 0.77552 D33 2.82905 0.00005 -0.00099 -0.00110 -0.00209 2.82696 D34 -1.34213 -0.00002 -0.00113 -0.00127 -0.00241 -1.34454 D35 -1.02661 0.00009 0.00004 -0.00002 0.00002 -1.02660 D36 1.08758 0.00001 -0.00064 -0.00025 -0.00088 1.08669 D37 3.13887 0.00004 -0.00025 -0.00022 -0.00047 3.13839 D38 3.13887 0.00001 -0.00002 -0.00023 -0.00025 3.13862 D39 -1.03012 -0.00006 -0.00070 -0.00045 -0.00115 -1.03127 D40 1.02116 -0.00003 -0.00032 -0.00042 -0.00074 1.02042 D41 1.08686 0.00002 0.00011 -0.00023 -0.00012 1.08673 D42 -3.08214 -0.00005 -0.00057 -0.00045 -0.00102 -3.08316 D43 -1.03085 -0.00002 -0.00018 -0.00043 -0.00061 -1.03146 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004948 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-5.128698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270938 -0.638544 -0.044680 2 1 0 2.222617 -1.188471 -0.112635 3 6 0 1.246413 0.693266 0.067572 4 1 0 2.177233 1.280384 0.107003 5 6 0 0.046290 -1.473760 -0.105764 6 1 0 -0.087089 -1.836550 -1.161771 7 6 0 -0.007967 1.478803 0.165914 8 1 0 0.070901 2.396605 -0.476184 9 6 0 -1.227199 0.678208 -0.249202 10 1 0 -2.155123 1.207271 0.090536 11 1 0 -1.268051 0.612550 -1.368198 12 6 0 -1.194499 -0.719198 0.333446 13 1 0 -1.215475 -0.654930 1.453082 14 1 0 -2.108280 -1.283120 0.011963 15 1 0 -0.129374 1.828067 1.227958 16 1 0 0.177624 -2.381997 0.541349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101240 0.000000 3 C 1.336757 2.127529 0.000000 4 H 2.127596 2.479021 1.101221 0.000000 5 C 1.483603 2.194956 2.483212 3.488767 0.000000 6 H 2.127756 2.618288 3.112793 4.056133 1.124526 7 C 2.482561 3.488187 1.483311 2.194981 2.965532 8 H 3.292175 4.197001 2.139828 2.454117 3.888128 9 C 2.831317 3.924840 2.493859 3.475580 2.504659 10 H 3.893997 4.994544 3.440230 4.333005 3.474577 11 H 3.124644 4.123696 2.896633 3.806863 2.770184 12 C 2.495569 3.477914 2.832631 3.926600 1.517178 13 H 2.902724 3.815313 3.130202 4.131324 2.166226 14 H 3.440610 4.333722 3.893991 4.994618 2.166189 15 H 3.108802 4.053215 2.127689 2.622391 3.565352 16 H 2.139718 2.456460 3.289987 4.195250 1.122898 6 7 8 9 10 6 H 0.000000 7 C 3.572194 0.000000 8 H 4.291223 1.122885 0.000000 9 C 2.908031 1.516509 2.165519 0.000000 10 H 3.887144 2.165569 2.586672 1.120880 0.000000 11 H 2.726788 2.166034 2.402360 1.121665 1.807898 12 C 2.170371 2.503424 3.459041 1.514361 2.166353 13 H 3.083332 2.769060 3.832584 2.162213 2.491439 14 H 2.401906 3.473217 4.304358 2.165946 2.492071 15 H 4.375158 1.124572 1.807608 2.170114 2.404741 16 H 1.807818 3.883449 4.886901 3.458808 4.304392 11 12 13 14 15 11 H 0.000000 12 C 2.162071 0.000000 13 H 3.093362 1.121675 0.000000 14 H 2.490862 1.120873 1.807912 0.000000 15 H 3.084492 2.902275 2.719480 3.882551 0.000000 16 H 3.834535 2.165837 2.398904 2.590973 4.276718 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 0.665685 1.292423 -0.045334 2 1 0 1.234181 2.234451 -0.091452 3 6 0 -0.668107 1.291355 0.043654 4 1 0 -1.238547 2.232403 0.085060 5 6 0 1.479099 0.053264 -0.107935 6 1 0 1.857735 -0.073483 -1.159186 7 6 0 -1.478253 0.050718 0.112164 8 1 0 -2.383101 0.154839 -0.544554 9 6 0 -0.693172 -1.177897 -0.304911 10 1 0 -1.245114 -2.100007 0.013592 11 1 0 -0.608765 -1.205793 -1.423048 12 6 0 0.694221 -1.178681 0.302074 13 1 0 0.610053 -1.212631 1.420072 14 1 0 1.246709 -2.098689 -0.021496 15 1 0 -1.848174 -0.077586 1.166374 16 1 0 2.378177 0.159407 0.556363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987584 4.5953432 2.5871437 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2571449407 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000007 -0.000078 Ang= 0.01 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) = -0.161936303261E-01 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9993 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 -0.000142315 0.000075839 -0.000011671 2 1 -0.000004434 0.000009841 0.000021872 3 6 0.000089673 -0.000229157 0.000022131 4 1 0.000008360 -0.000021563 -0.000005197 5 6 0.000019006 0.000145699 0.000096482 6 1 0.000046734 0.000018821 -0.000003828 7 6 0.000193101 0.000288568 -0.000044670 8 1 0.000013302 0.000020132 0.000017486 9 6 -0.000322754 -0.000093537 0.000103193 10 1 -0.000029984 -0.000023840 -0.000041151 11 1 0.000051301 -0.000028272 0.000004881 12 6 -0.000005658 -0.000151542 -0.000150267 13 1 0.000039540 0.000060408 -0.000024986 14 1 0.000007228 -0.000032696 0.000058419 15 1 0.000032885 -0.000022175 0.000008061 16 1 0.000004014 -0.000016526 -0.000050755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322754 RMS 0.000095292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341696 RMS 0.000052169 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 15 DE= -8.06D-07 DEPred=-5.13D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.22D-02 DXMaxT set to 1.95D+00 ITU= 0 0 1 1 1 0 0 1 0 1 0 1 1 0 0 Eigenvalues --- 0.00148 0.00438 0.00876 0.01696 0.01776 Eigenvalues --- 0.03105 0.03365 0.03745 0.03859 0.04163 Eigenvalues --- 0.04431 0.04573 0.05465 0.07307 0.07771 Eigenvalues --- 0.08232 0.08469 0.08842 0.09576 0.10537 Eigenvalues --- 0.11166 0.11318 0.12210 0.13469 0.17993 Eigenvalues --- 0.19026 0.31771 0.31856 0.31924 0.32015 Eigenvalues --- 0.32142 0.32954 0.33584 0.34341 0.35480 Eigenvalues --- 0.36399 0.37728 0.41919 0.42695 0.50828 Eigenvalues --- 0.61406 0.76415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.79723687D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.90347 -2.84890 0.96751 -0.01773 -0.00435 Iteration 1 RMS(Cart)= 0.00253174 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08104 -0.00001 0.00002 -0.00003 0.00000 2.08104 R2 2.52611 -0.00016 -0.00020 0.00000 -0.00021 2.52590 R3 2.80360 -0.00013 -0.00023 0.00017 -0.00006 2.80354 R4 2.08101 0.00000 0.00002 -0.00002 0.00000 2.08101 R5 2.80305 0.00009 0.00010 -0.00004 0.00006 2.80311 R6 2.12505 -0.00001 0.00000 -0.00001 -0.00001 2.12504 R7 2.86705 -0.00008 -0.00013 0.00013 0.00000 2.86705 R8 2.12197 -0.00002 -0.00004 -0.00008 -0.00012 2.12185 R9 2.12194 0.00001 0.00001 -0.00006 -0.00006 2.12189 R10 2.86579 0.00034 0.00028 0.00021 0.00049 2.86628 R11 2.12513 0.00000 0.00000 -0.00001 -0.00002 2.12512 R12 2.11816 0.00000 -0.00007 -0.00005 -0.00012 2.11803 R13 2.11964 -0.00001 0.00002 0.00002 0.00004 2.11968 R14 2.86173 0.00002 0.00029 -0.00004 0.00025 2.86198 R15 2.11966 -0.00002 0.00003 -0.00002 0.00000 2.11966 R16 2.11814 -0.00001 -0.00007 -0.00007 -0.00014 2.11800 A1 2.11596 -0.00005 0.00012 -0.00023 -0.00010 2.11586 A2 2.01493 -0.00004 0.00008 -0.00004 0.00004 2.01497 A3 2.15220 0.00009 -0.00019 0.00026 0.00007 2.15226 A4 2.11610 -0.00003 -0.00007 0.00000 -0.00008 2.11602 A5 2.15161 0.00001 0.00031 -0.00008 0.00022 2.15183 A6 2.01538 0.00002 -0.00023 0.00009 -0.00014 2.01524 A7 1.89462 -0.00004 0.00024 -0.00037 -0.00013 1.89449 A8 1.96402 0.00006 -0.00038 -0.00043 -0.00081 1.96321 A9 1.91248 -0.00003 0.00010 0.00046 0.00056 1.91304 A10 1.91272 0.00001 -0.00020 0.00029 0.00010 1.91282 A11 1.86931 -0.00001 0.00012 -0.00002 0.00010 1.86942 A12 1.90826 0.00000 0.00013 0.00009 0.00022 1.90848 A13 1.91299 0.00003 -0.00039 0.00028 -0.00011 1.91288 A14 1.96293 -0.00009 0.00055 -0.00023 0.00031 1.96324 A15 1.89482 -0.00001 -0.00007 -0.00021 -0.00028 1.89454 A16 1.90863 0.00005 0.00002 0.00017 0.00019 1.90882 A17 1.86896 -0.00002 -0.00002 0.00011 0.00009 1.86905 A18 1.91312 0.00003 -0.00010 -0.00011 -0.00021 1.91291 A19 1.91073 0.00005 0.00026 0.00007 0.00033 1.91106 A20 1.91056 -0.00003 -0.00014 -0.00017 -0.00031 1.91025 A21 1.94386 -0.00001 0.00022 -0.00001 0.00021 1.94407 A22 1.87534 0.00000 0.00019 0.00003 0.00022 1.87556 A23 1.91433 0.00000 0.00000 0.00014 0.00014 1.91447 A24 1.90774 -0.00002 -0.00054 -0.00005 -0.00059 1.90715 A25 1.94466 -0.00002 -0.00033 -0.00027 -0.00061 1.94405 A26 1.91002 0.00000 -0.00047 0.00021 -0.00025 1.90977 A27 1.91078 0.00001 0.00048 -0.00001 0.00047 1.91126 A28 1.90792 -0.00003 0.00006 -0.00048 -0.00042 1.90750 A29 1.91378 0.00004 0.00003 0.00049 0.00053 1.91431 A30 1.87536 0.00000 0.00025 0.00006 0.00031 1.87567 D1 -0.01222 0.00001 0.00002 0.00019 0.00021 -0.01201 D2 -3.13864 0.00001 -0.00018 -0.00009 -0.00027 -3.13890 D3 -3.13844 0.00001 -0.00052 0.00045 -0.00007 -3.13851 D4 0.01834 0.00001 -0.00072 0.00017 -0.00055 0.01779 D5 -1.27044 0.00002 -0.00380 -0.00053 -0.00434 -1.27477 D6 2.89259 -0.00001 -0.00348 -0.00036 -0.00384 2.88875 D7 0.76558 -0.00003 -0.00346 -0.00052 -0.00398 0.76161 D8 1.85659 0.00002 -0.00329 -0.00077 -0.00407 1.85252 D9 -0.26357 0.00000 -0.00297 -0.00061 -0.00358 -0.26714 D10 -2.39057 -0.00002 -0.00295 -0.00076 -0.00371 -2.39428 D11 -2.40034 -0.00001 0.00383 -0.00019 0.00364 -2.39670 D12 -0.27323 0.00002 0.00395 0.00007 0.00401 -0.26922 D13 1.84686 0.00000 0.00412 -0.00037 0.00375 1.85061 D14 0.75563 -0.00001 0.00365 -0.00046 0.00319 0.75882 D15 2.88274 0.00002 0.00376 -0.00020 0.00356 2.88630 D16 -1.28036 0.00000 0.00393 -0.00063 0.00330 -1.27706 D17 0.75578 -0.00001 0.00314 0.00082 0.00396 0.75974 D18 -1.35628 0.00004 0.00359 0.00146 0.00505 -1.35124 D19 2.87572 0.00003 0.00328 0.00126 0.00454 2.88027 D20 -1.35403 0.00000 0.00321 0.00138 0.00459 -1.34944 D21 2.81709 0.00004 0.00367 0.00201 0.00568 2.82277 D22 0.76591 0.00004 0.00336 0.00182 0.00518 0.77109 D23 2.88518 0.00000 0.00310 0.00118 0.00428 2.88946 D24 0.77311 0.00004 0.00355 0.00182 0.00537 0.77848 D25 -1.27807 0.00003 0.00325 0.00162 0.00487 -1.27320 D26 2.88515 -0.00002 -0.00319 0.00054 -0.00265 2.88250 D27 -1.34660 0.00000 -0.00288 0.00051 -0.00237 -1.34897 D28 0.76508 -0.00005 -0.00351 0.00033 -0.00319 0.76189 D29 -1.26846 0.00000 -0.00331 0.00086 -0.00245 -1.27091 D30 0.78298 0.00002 -0.00300 0.00084 -0.00217 0.78081 D31 2.89466 -0.00003 -0.00363 0.00065 -0.00298 2.89167 D32 0.77552 0.00003 -0.00339 0.00104 -0.00235 0.77318 D33 2.82696 0.00005 -0.00308 0.00101 -0.00207 2.82489 D34 -1.34454 0.00000 -0.00371 0.00082 -0.00289 -1.34743 D35 -1.02660 0.00006 0.00012 -0.00088 -0.00076 -1.02735 D36 1.08669 0.00003 -0.00064 -0.00111 -0.00175 1.08495 D37 3.13839 0.00004 -0.00029 -0.00102 -0.00131 3.13708 D38 3.13862 -0.00001 -0.00036 -0.00105 -0.00141 3.13722 D39 -1.03127 -0.00003 -0.00112 -0.00128 -0.00239 -1.03367 D40 1.02042 -0.00003 -0.00077 -0.00120 -0.00196 1.01846 D41 1.08673 0.00000 -0.00028 -0.00113 -0.00141 1.08533 D42 -3.08316 -0.00002 -0.00104 -0.00136 -0.00240 -3.08556 D43 -1.03146 -0.00002 -0.00068 -0.00128 -0.00196 -1.03343 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009398 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-5.993455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270691 -0.638696 -0.043456 2 1 0 2.222437 -1.188755 -0.109331 3 6 0 1.246258 0.692969 0.069219 4 1 0 2.177183 1.279768 0.110889 5 6 0 0.046052 -1.473652 -0.107433 6 1 0 -0.087394 -1.832436 -1.164794 7 6 0 -0.008002 1.479132 0.164543 8 1 0 0.071685 2.395109 -0.480000 9 6 0 -1.227705 0.677821 -0.248757 10 1 0 -2.155545 1.206708 0.091270 11 1 0 -1.269193 0.611132 -1.367690 12 6 0 -1.194077 -0.719510 0.334357 13 1 0 -1.211887 -0.654353 1.454000 14 1 0 -2.108575 -1.283667 0.015602 15 1 0 -0.129732 1.831260 1.225595 16 1 0 0.176764 -2.384246 0.536376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101238 0.000000 3 C 1.336647 2.127368 0.000000 4 H 2.127452 2.478740 1.101222 0.000000 5 C 1.483572 2.194954 2.483133 3.488654 0.000000 6 H 2.127630 2.619857 3.111123 4.054811 1.124521 7 C 2.482642 3.488193 1.483343 2.194916 2.965775 8 H 3.291225 4.196095 2.139753 2.454843 3.886744 9 C 2.831492 3.925179 2.494359 3.476341 2.504249 10 H 3.893938 4.994518 3.440447 4.333388 3.474311 11 H 3.125168 4.124869 2.898084 3.809301 2.768473 12 C 2.494866 3.477013 2.832072 3.925869 1.517178 13 H 2.899278 3.811059 3.126559 4.126810 2.166040 14 H 3.440773 4.333853 3.894210 4.994797 2.166483 15 H 3.110042 4.054038 2.127501 2.620795 3.567956 16 H 2.140053 2.455792 3.291095 4.196154 1.122834 6 7 8 9 10 6 H 0.000000 7 C 3.569302 0.000000 8 H 4.285602 1.122854 0.000000 9 C 2.905309 1.516770 2.165864 0.000000 10 H 3.884757 2.165992 2.588282 1.120815 0.000000 11 H 2.721918 2.166048 2.401774 1.121686 1.808009 12 C 2.170439 2.503924 3.459218 1.514492 2.166524 13 H 3.083900 2.768356 3.832379 2.162017 2.492201 14 H 2.404091 3.473852 4.304945 2.166392 2.491967 15 H 4.374748 1.124564 1.807636 2.170180 2.404303 16 H 1.807831 3.885625 4.887361 3.459077 4.304965 11 12 13 14 15 11 H 0.000000 12 C 2.161762 0.000000 13 H 3.093003 1.121678 0.000000 14 H 2.491651 1.120797 1.808058 0.000000 15 H 3.084187 2.904060 2.720570 3.883642 0.000000 16 H 3.832564 2.165955 2.400606 2.589450 4.282459 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 0.665299 1.292451 -0.044789 2 1 0 1.233575 2.234690 -0.089215 3 6 0 -0.668361 1.291051 0.044509 4 1 0 -1.238845 2.231995 0.087669 5 6 0 1.478934 0.053588 -0.109633 6 1 0 1.853723 -0.073499 -1.162214 7 6 0 -1.478658 0.050339 0.110505 8 1 0 -2.381603 0.154656 -0.548745 9 6 0 -0.692445 -1.178710 -0.304102 10 1 0 -1.243928 -2.100782 0.015080 11 1 0 -0.606914 -1.207757 -1.422146 12 6 0 0.694828 -1.177811 0.303481 13 1 0 0.609741 -1.208083 1.421517 14 1 0 1.247833 -2.098536 -0.016887 15 1 0 -1.851481 -0.077855 1.163697 16 1 0 2.380319 0.159726 0.551424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7991468 4.5950377 2.5873185 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2584394861 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000031 -0.000183 Ang= 0.03 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) = -0.161946402756E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 0.9993 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 -0.000048523 -0.000095261 0.000012653 2 1 0.000004726 0.000001636 0.000016442 3 6 0.000030279 -0.000072217 -0.000037078 4 1 0.000012736 -0.000010088 -0.000001156 5 6 -0.000039720 0.000171022 0.000057252 6 1 0.000027759 -0.000003676 -0.000002836 7 6 0.000061350 0.000139237 0.000021993 8 1 -0.000008217 0.000016915 0.000005528 9 6 -0.000163888 -0.000130842 0.000039059 10 1 -0.000015379 -0.000003703 -0.000025757 11 1 0.000022744 0.000010231 0.000002133 12 6 0.000064810 -0.000006138 -0.000084314 13 1 0.000000367 0.000020655 -0.000012093 14 1 0.000009279 -0.000020848 0.000029105 15 1 0.000021766 -0.000004669 0.000010084 16 1 0.000019910 -0.000012253 -0.000031015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171022 RMS 0.000054201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156629 RMS 0.000029064 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 15 16 DE= -1.01D-06 DEPred=-5.99D-07 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 3.2825D+00 6.5429D-02 Trust test= 1.69D+00 RLast= 2.18D-02 DXMaxT set to 1.95D+00 ITU= 1 0 0 1 1 1 0 0 1 0 1 0 1 1 0 0 Eigenvalues --- 0.00134 0.00372 0.00928 0.01701 0.01811 Eigenvalues --- 0.03165 0.03378 0.03742 0.03874 0.04158 Eigenvalues --- 0.04442 0.04640 0.05190 0.07296 0.07834 Eigenvalues --- 0.08260 0.08480 0.08979 0.09554 0.10582 Eigenvalues --- 0.11169 0.11319 0.12431 0.14727 0.18172 Eigenvalues --- 0.19013 0.31826 0.31836 0.31907 0.31997 Eigenvalues --- 0.32287 0.32565 0.33157 0.34307 0.35383 Eigenvalues --- 0.36431 0.37592 0.41937 0.42841 0.47889 Eigenvalues --- 0.51518 0.77465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27430591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32487 0.30473 -1.79731 1.08757 0.08014 Iteration 1 RMS(Cart)= 0.00098050 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08104 0.00000 0.00002 -0.00004 -0.00001 2.08102 R2 2.52590 -0.00002 -0.00003 0.00004 0.00001 2.52591 R3 2.80354 -0.00011 -0.00023 -0.00001 -0.00024 2.80330 R4 2.08101 0.00001 0.00002 -0.00001 0.00001 2.08102 R5 2.80311 0.00009 0.00017 0.00007 0.00024 2.80336 R6 2.12504 0.00000 0.00007 -0.00001 0.00006 2.12510 R7 2.86705 -0.00007 -0.00035 0.00013 -0.00022 2.86683 R8 2.12185 -0.00001 0.00001 -0.00003 -0.00002 2.12183 R9 2.12189 0.00001 -0.00002 -0.00002 -0.00004 2.12185 R10 2.86628 0.00016 0.00048 -0.00005 0.00043 2.86671 R11 2.12512 0.00001 -0.00002 0.00002 0.00000 2.12512 R12 2.11803 0.00000 -0.00005 -0.00002 -0.00007 2.11797 R13 2.11968 0.00000 0.00001 0.00000 0.00001 2.11969 R14 2.86198 -0.00005 -0.00006 -0.00008 -0.00013 2.86184 R15 2.11966 -0.00001 0.00003 -0.00001 0.00002 2.11968 R16 2.11800 -0.00001 0.00000 -0.00004 -0.00004 2.11796 A1 2.11586 0.00000 -0.00003 0.00009 0.00006 2.11591 A2 2.01497 0.00001 0.00008 0.00020 0.00028 2.01525 A3 2.15226 -0.00001 -0.00004 -0.00029 -0.00033 2.15193 A4 2.11602 -0.00002 -0.00013 -0.00001 -0.00014 2.11588 A5 2.15183 0.00001 0.00011 0.00007 0.00018 2.15202 A6 2.01524 0.00001 0.00001 -0.00006 -0.00005 2.01520 A7 1.89449 -0.00003 -0.00011 -0.00006 -0.00017 1.89432 A8 1.96321 0.00006 -0.00022 0.00017 -0.00006 1.96316 A9 1.91304 -0.00004 0.00007 -0.00002 0.00005 1.91309 A10 1.91282 0.00000 0.00020 -0.00011 0.00009 1.91291 A11 1.86942 -0.00001 -0.00035 0.00012 -0.00023 1.86919 A12 1.90848 0.00001 0.00039 -0.00009 0.00030 1.90878 A13 1.91288 0.00003 0.00005 0.00011 0.00017 1.91304 A14 1.96324 -0.00005 -0.00004 0.00004 0.00000 1.96324 A15 1.89454 -0.00001 -0.00012 -0.00014 -0.00026 1.89427 A16 1.90882 0.00001 0.00001 0.00002 0.00004 1.90885 A17 1.86905 -0.00001 0.00004 0.00001 0.00005 1.86910 A18 1.91291 0.00003 0.00006 -0.00005 0.00002 1.91292 A19 1.91106 0.00003 0.00017 0.00013 0.00030 1.91136 A20 1.91025 -0.00002 -0.00026 -0.00016 -0.00042 1.90983 A21 1.94407 -0.00002 -0.00008 -0.00012 -0.00020 1.94386 A22 1.87556 -0.00001 0.00000 0.00001 0.00001 1.87557 A23 1.91447 0.00001 0.00019 0.00005 0.00024 1.91471 A24 1.90715 0.00001 -0.00001 0.00009 0.00008 1.90722 A25 1.94405 0.00002 -0.00004 -0.00016 -0.00020 1.94386 A26 1.90977 0.00000 0.00002 -0.00010 -0.00008 1.90969 A27 1.91126 -0.00001 0.00002 0.00015 0.00017 1.91142 A28 1.90750 -0.00001 -0.00014 -0.00003 -0.00017 1.90733 A29 1.91431 0.00001 0.00030 0.00006 0.00036 1.91467 A30 1.87567 0.00000 -0.00017 0.00009 -0.00007 1.87559 D1 -0.01201 0.00001 0.00027 0.00008 0.00035 -0.01167 D2 -3.13890 0.00002 0.00048 0.00031 0.00078 -3.13812 D3 -3.13851 0.00000 0.00008 0.00038 0.00046 -3.13805 D4 0.01779 0.00002 0.00029 0.00061 0.00090 0.01869 D5 -1.27477 0.00002 -0.00160 -0.00035 -0.00195 -1.27672 D6 2.88875 0.00000 -0.00163 -0.00028 -0.00191 2.88683 D7 0.76161 -0.00002 -0.00204 -0.00026 -0.00230 0.75931 D8 1.85252 0.00002 -0.00142 -0.00064 -0.00206 1.85046 D9 -0.26714 0.00000 -0.00145 -0.00057 -0.00202 -0.26916 D10 -2.39428 -0.00002 -0.00186 -0.00055 -0.00240 -2.39669 D11 -2.39670 -0.00001 0.00091 -0.00058 0.00033 -2.39637 D12 -0.26922 -0.00001 0.00094 -0.00045 0.00049 -0.26873 D13 1.85061 -0.00001 0.00090 -0.00058 0.00032 1.85093 D14 0.75882 0.00000 0.00111 -0.00037 0.00074 0.75957 D15 2.88630 0.00000 0.00114 -0.00024 0.00090 2.88720 D16 -1.27706 0.00000 0.00110 -0.00036 0.00074 -1.27632 D17 0.75974 0.00001 0.00149 0.00039 0.00189 0.76162 D18 -1.35124 0.00002 0.00168 0.00060 0.00228 -1.34895 D19 2.88027 0.00002 0.00186 0.00046 0.00232 2.88259 D20 -1.34944 0.00000 0.00164 0.00044 0.00208 -1.34737 D21 2.82277 0.00001 0.00183 0.00065 0.00247 2.82524 D22 0.77109 0.00002 0.00200 0.00051 0.00251 0.77359 D23 2.88946 0.00000 0.00171 0.00041 0.00213 2.89158 D24 0.77848 0.00001 0.00190 0.00062 0.00252 0.78101 D25 -1.27320 0.00002 0.00207 0.00048 0.00256 -1.27064 D26 2.88250 0.00000 -0.00067 0.00035 -0.00032 2.88218 D27 -1.34897 -0.00001 -0.00072 0.00034 -0.00038 -1.34935 D28 0.76189 -0.00002 -0.00097 0.00027 -0.00070 0.76120 D29 -1.27091 0.00001 -0.00062 0.00053 -0.00009 -1.27100 D30 0.78081 0.00000 -0.00067 0.00052 -0.00015 0.78066 D31 2.89167 -0.00001 -0.00092 0.00045 -0.00047 2.89121 D32 0.77318 0.00002 -0.00052 0.00053 0.00001 0.77318 D33 2.82489 0.00001 -0.00057 0.00052 -0.00005 2.82484 D34 -1.34743 0.00000 -0.00082 0.00045 -0.00037 -1.34780 D35 -1.02735 0.00002 -0.00032 -0.00016 -0.00049 -1.02784 D36 1.08495 0.00002 -0.00041 -0.00041 -0.00083 1.08412 D37 3.13708 0.00002 -0.00052 -0.00029 -0.00081 3.13627 D38 3.13722 -0.00001 -0.00061 -0.00029 -0.00090 3.13632 D39 -1.03367 0.00000 -0.00070 -0.00053 -0.00124 -1.03491 D40 1.01846 -0.00001 -0.00081 -0.00041 -0.00122 1.01724 D41 1.08533 -0.00001 -0.00072 -0.00038 -0.00109 1.08423 D42 -3.08556 -0.00001 -0.00081 -0.00063 -0.00143 -3.08699 D43 -1.03343 -0.00001 -0.00091 -0.00050 -0.00141 -1.03484 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004042 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-1.505148D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270692 -0.638938 -0.042815 2 1 0 2.222454 -1.189099 -0.107470 3 6 0 1.246178 0.692768 0.069431 4 1 0 2.177164 1.279446 0.111620 5 6 0 0.045921 -1.473381 -0.107999 6 1 0 -0.087434 -1.830565 -1.165949 7 6 0 -0.008102 1.479219 0.164118 8 1 0 0.071622 2.394834 -0.480899 9 6 0 -1.228057 0.677627 -0.248725 10 1 0 -2.156003 1.206437 0.091011 11 1 0 -1.269311 0.610716 -1.367659 12 6 0 -1.193877 -0.719473 0.334728 13 1 0 -1.210410 -0.653797 1.454370 14 1 0 -2.108629 -1.283967 0.017374 15 1 0 -0.129683 1.831858 1.225017 16 1 0 0.176435 -2.385103 0.534237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101231 0.000000 3 C 1.336653 2.127401 0.000000 4 H 2.127379 2.478662 1.101230 0.000000 5 C 1.483444 2.195020 2.482801 3.488336 0.000000 6 H 2.127419 2.620580 3.109967 4.053734 1.124554 7 C 2.482887 3.488419 1.483472 2.195007 2.965605 8 H 3.291422 4.196439 2.139970 2.455295 3.886232 9 C 2.831870 3.925639 2.494652 3.476718 2.503928 10 H 3.894298 4.994885 3.440808 4.333832 3.474119 11 H 3.125454 4.125511 2.898214 3.809680 2.767678 12 C 2.494618 3.476694 2.831726 3.925477 1.517063 13 H 2.897870 3.809258 3.125078 4.125053 2.165891 14 H 3.440857 4.333921 3.894217 4.994797 2.166491 15 H 3.110190 4.053918 2.127416 2.620373 3.568245 16 H 2.139971 2.455281 3.291456 4.196480 1.122826 6 7 8 9 10 6 H 0.000000 7 C 3.567919 0.000000 8 H 4.283526 1.122832 0.000000 9 C 2.904023 1.516997 2.166073 0.000000 10 H 3.883596 2.166387 2.588761 1.120779 0.000000 11 H 2.719812 2.165937 2.401567 1.121691 1.807989 12 C 2.170431 2.503881 3.459139 1.514422 2.166614 13 H 3.084142 2.767680 3.831843 2.161836 2.492662 14 H 2.405047 3.474039 4.305270 2.166580 2.491943 15 H 4.373997 1.124564 1.807655 2.170390 2.404806 16 H 1.807698 3.886390 4.887666 3.459182 4.305331 11 12 13 14 15 11 H 0.000000 12 C 2.161762 0.000000 13 H 3.092945 1.121688 0.000000 14 H 2.492508 1.120777 1.808002 0.000000 15 H 3.084138 2.904206 2.720120 3.883684 0.000000 16 H 3.831752 2.166075 2.401542 2.588661 4.284116 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 0.667478 1.291464 -0.044419 2 1 0 1.237271 2.232826 -0.087806 3 6 0 -0.666214 1.292043 0.044501 4 1 0 -1.235145 2.233918 0.088044 5 6 0 1.478721 0.051241 -0.110300 6 1 0 1.851688 -0.076468 -1.163490 7 6 0 -1.478683 0.052575 0.110097 8 1 0 -2.381120 0.158196 -0.549602 9 6 0 -0.694096 -1.178007 -0.303872 10 1 0 -1.246896 -2.099285 0.015197 11 1 0 -0.608426 -1.207147 -1.421908 12 6 0 0.692975 -1.178572 0.303999 13 1 0 0.607391 -1.207237 1.422050 14 1 0 1.244866 -2.100474 -0.014830 15 1 0 -1.852164 -0.074708 1.163167 16 1 0 2.381445 0.155914 0.549148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989994 4.5954338 2.5874844 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2598552961 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000007 0.000763 Ang= 0.09 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) = -0.161949184524E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 0.9993 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 -0.000008641 0.000010231 0.000009934 2 1 0.000000552 0.000001180 0.000002258 3 6 -0.000011098 0.000006692 -0.000015613 4 1 0.000002569 0.000000970 -0.000000007 5 6 -0.000032020 0.000007053 0.000003543 6 1 0.000008437 -0.000001681 -0.000001575 7 6 0.000025613 0.000004278 0.000011685 8 1 -0.000003915 0.000003943 0.000001603 9 6 -0.000005453 -0.000022929 0.000001932 10 1 0.000000848 0.000005682 -0.000004179 11 1 -0.000001897 0.000000076 -0.000001055 12 6 0.000021209 -0.000002124 -0.000007825 13 1 -0.000009398 0.000008532 0.000000456 14 1 0.000007129 -0.000011232 0.000003949 15 1 0.000007872 -0.000002356 0.000000780 16 1 -0.000001806 -0.000008316 -0.000005887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032020 RMS 0.000009543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023191 RMS 0.000005601 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 15 16 17 DE= -2.78D-07 DEPred=-1.51D-07 R= 1.85D+00 Trust test= 1.85D+00 RLast= 9.62D-03 DXMaxT set to 1.95D+00 ITU= 0 1 0 0 1 1 1 0 0 1 0 1 0 1 1 0 0 Eigenvalues --- 0.00146 0.00338 0.00915 0.01704 0.01818 Eigenvalues --- 0.03191 0.03354 0.03742 0.03836 0.04166 Eigenvalues --- 0.04340 0.04631 0.05150 0.07400 0.07814 Eigenvalues --- 0.08275 0.08477 0.08974 0.09292 0.10524 Eigenvalues --- 0.11167 0.11320 0.11642 0.14511 0.17959 Eigenvalues --- 0.19090 0.31213 0.31842 0.31881 0.31967 Eigenvalues --- 0.32088 0.32486 0.33237 0.34458 0.35583 Eigenvalues --- 0.36475 0.37582 0.40707 0.42748 0.44656 Eigenvalues --- 0.51509 0.78665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.45613210D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09682 0.04640 -0.56986 0.61044 -0.18380 Iteration 1 RMS(Cart)= 0.00016742 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08102 0.00000 -0.00001 0.00001 0.00001 2.08103 R2 2.52591 0.00000 0.00003 -0.00003 -0.00001 2.52590 R3 2.80330 0.00001 0.00002 -0.00001 0.00001 2.80332 R4 2.08102 0.00000 0.00000 0.00001 0.00000 2.08103 R5 2.80336 -0.00002 0.00002 -0.00005 -0.00003 2.80332 R6 2.12510 0.00000 0.00000 0.00002 0.00002 2.12512 R7 2.86683 -0.00002 0.00000 -0.00008 -0.00008 2.86676 R8 2.12183 0.00000 -0.00001 0.00001 0.00000 2.12184 R9 2.12185 0.00000 -0.00002 0.00001 -0.00001 2.12184 R10 2.86671 0.00002 0.00006 0.00000 0.00007 2.86677 R11 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 R12 2.11797 0.00000 -0.00001 0.00001 0.00000 2.11796 R13 2.11969 0.00000 0.00000 0.00000 0.00000 2.11969 R14 2.86184 0.00000 -0.00006 0.00006 -0.00001 2.86184 R15 2.11968 0.00000 -0.00001 0.00002 0.00001 2.11969 R16 2.11796 0.00000 -0.00001 0.00001 0.00000 2.11796 A1 2.11591 -0.00001 -0.00004 0.00000 -0.00003 2.11588 A2 2.01525 0.00000 0.00002 -0.00004 -0.00003 2.01522 A3 2.15193 0.00001 0.00002 0.00004 0.00006 2.15199 A4 2.11588 0.00000 -0.00001 0.00002 0.00001 2.11589 A5 2.15202 0.00000 -0.00002 -0.00003 -0.00005 2.15196 A6 2.01520 0.00000 0.00003 0.00001 0.00005 2.01524 A7 1.89432 0.00000 -0.00008 -0.00004 -0.00012 1.89420 A8 1.96316 -0.00001 -0.00004 0.00000 -0.00004 1.96312 A9 1.91309 0.00000 0.00004 0.00006 0.00010 1.91318 A10 1.91291 0.00001 0.00008 -0.00002 0.00006 1.91297 A11 1.86919 0.00000 -0.00005 -0.00003 -0.00008 1.86911 A12 1.90878 0.00000 0.00005 0.00002 0.00007 1.90885 A13 1.91304 0.00000 0.00010 0.00001 0.00012 1.91316 A14 1.96324 -0.00001 -0.00007 0.00000 -0.00007 1.96316 A15 1.89427 0.00000 -0.00007 -0.00001 -0.00008 1.89419 A16 1.90885 0.00000 0.00003 -0.00002 0.00000 1.90886 A17 1.86910 0.00000 0.00003 -0.00003 0.00000 1.86911 A18 1.91292 0.00001 -0.00001 0.00004 0.00003 1.91295 A19 1.91136 0.00000 0.00001 -0.00004 -0.00002 1.91134 A20 1.90983 0.00000 -0.00005 0.00005 0.00000 1.90983 A21 1.94386 0.00001 -0.00004 0.00000 -0.00004 1.94383 A22 1.87557 0.00000 -0.00001 -0.00002 -0.00003 1.87554 A23 1.91471 0.00000 0.00005 0.00002 0.00007 1.91478 A24 1.90722 0.00000 0.00004 -0.00002 0.00002 1.90724 A25 1.94386 0.00000 -0.00002 -0.00001 -0.00003 1.94382 A26 1.90969 0.00001 0.00009 0.00004 0.00013 1.90982 A27 1.91142 -0.00001 -0.00005 -0.00004 -0.00009 1.91134 A28 1.90733 -0.00001 -0.00009 0.00001 -0.00008 1.90724 A29 1.91467 0.00001 0.00008 0.00004 0.00012 1.91479 A30 1.87559 0.00000 -0.00002 -0.00003 -0.00005 1.87554 D1 -0.01167 0.00000 0.00007 0.00000 0.00007 -0.01160 D2 -3.13812 0.00000 0.00009 0.00018 0.00027 -3.13784 D3 -3.13805 0.00000 0.00017 0.00004 0.00021 -3.13784 D4 0.01869 0.00001 0.00019 0.00022 0.00041 0.01910 D5 -1.27672 0.00000 0.00004 -0.00013 -0.00009 -1.27682 D6 2.88683 0.00000 0.00002 -0.00009 -0.00007 2.88677 D7 0.75931 0.00000 -0.00004 -0.00015 -0.00020 0.75911 D8 1.85046 0.00000 -0.00006 -0.00017 -0.00022 1.85024 D9 -0.26916 0.00000 -0.00008 -0.00012 -0.00020 -0.26936 D10 -2.39669 0.00000 -0.00014 -0.00019 -0.00033 -2.39702 D11 -2.39637 0.00000 -0.00031 -0.00017 -0.00048 -2.39685 D12 -0.26873 0.00000 -0.00025 -0.00019 -0.00045 -0.26918 D13 1.85093 0.00000 -0.00036 -0.00014 -0.00051 1.85042 D14 0.75957 0.00000 -0.00029 0.00000 -0.00029 0.75928 D15 2.88720 0.00000 -0.00024 -0.00002 -0.00025 2.88695 D16 -1.27632 0.00000 -0.00035 0.00003 -0.00031 -1.27664 D17 0.76162 0.00000 0.00007 -0.00001 0.00006 0.76168 D18 -1.34895 0.00000 0.00013 -0.00004 0.00010 -1.34886 D19 2.88259 0.00000 0.00013 0.00000 0.00013 2.88272 D20 -1.34737 0.00000 0.00014 0.00005 0.00019 -1.34718 D21 2.82524 0.00000 0.00020 0.00002 0.00023 2.82546 D22 0.77359 0.00001 0.00020 0.00006 0.00026 0.77385 D23 2.89158 0.00000 0.00013 0.00008 0.00021 2.89179 D24 0.78101 0.00000 0.00019 0.00005 0.00025 0.78125 D25 -1.27064 0.00001 0.00019 0.00009 0.00028 -1.27036 D26 2.88218 0.00000 0.00028 0.00007 0.00035 2.88253 D27 -1.34935 0.00000 0.00025 0.00006 0.00031 -1.34905 D28 0.76120 0.00000 0.00024 0.00007 0.00030 0.76150 D29 -1.27100 0.00000 0.00039 0.00007 0.00046 -1.27054 D30 0.78066 0.00000 0.00035 0.00006 0.00041 0.78107 D31 2.89121 0.00000 0.00034 0.00007 0.00041 2.89161 D32 0.77318 0.00001 0.00043 0.00005 0.00048 0.77366 D33 2.82484 0.00000 0.00040 0.00004 0.00044 2.82527 D34 -1.34780 0.00000 0.00038 0.00005 0.00043 -1.34737 D35 -1.02784 0.00000 -0.00017 0.00003 -0.00015 -1.02799 D36 1.08412 0.00000 -0.00013 0.00007 -0.00006 1.08406 D37 3.13627 0.00000 -0.00016 0.00006 -0.00010 3.13617 D38 3.13632 0.00000 -0.00020 0.00006 -0.00014 3.13618 D39 -1.03491 0.00000 -0.00016 0.00010 -0.00005 -1.03496 D40 1.01724 0.00000 -0.00018 0.00009 -0.00009 1.01715 D41 1.08423 0.00000 -0.00024 0.00008 -0.00016 1.08407 D42 -3.08699 0.00000 -0.00020 0.00012 -0.00007 -3.08706 D43 -1.03484 0.00000 -0.00023 0.00011 -0.00011 -1.03495 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.603616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1012 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3367 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4834 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1012 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4835 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1246 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5171 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1228 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1228 -DE/DX = 0.0 ! ! R10 R(7,9) 1.517 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1246 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1208 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1217 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5144 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1217 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1208 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.233 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.4654 -DE/DX = 0.0 ! ! A3 A(3,1,5) 123.2964 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.231 -DE/DX = 0.0 ! ! A5 A(1,3,7) 123.3016 -DE/DX = 0.0 ! ! A6 A(4,3,7) 115.4622 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.5365 -DE/DX = 0.0 ! ! A8 A(1,5,12) 112.4806 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.6117 -DE/DX = 0.0 ! ! A10 A(6,5,12) 109.6017 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.0965 -DE/DX = 0.0 ! ! A12 A(12,5,16) 109.3653 -DE/DX = 0.0 ! ! A13 A(3,7,8) 109.6094 -DE/DX = 0.0 ! ! A14 A(3,7,9) 112.4851 -DE/DX = 0.0 ! ! A15 A(3,7,15) 108.5339 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.3693 -DE/DX = 0.0 ! ! A17 A(8,7,15) 107.0917 -DE/DX = 0.0 ! ! A18 A(9,7,15) 109.6024 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5129 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.425 -DE/DX = 0.0 ! ! A21 A(7,9,12) 111.3752 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.4621 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7048 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2759 -DE/DX = 0.0 ! ! A25 A(5,12,9) 111.3747 -DE/DX = 0.0 ! ! A26 A(5,12,13) 109.4171 -DE/DX = 0.0 ! ! A27 A(5,12,14) 109.5165 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.2817 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.7023 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.4636 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6684 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -179.8008 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.7969 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 1.0707 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -73.1509 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 165.4034 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 43.5054 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 106.0237 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) -15.422 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -137.32 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -137.3017 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -15.3972 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) 106.0505 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 43.52 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 165.4245 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) -73.1278 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) 43.6378 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) -77.2894 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) 165.16 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -77.1985 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 161.8743 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 44.3237 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 165.6756 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 44.7483 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -72.8023 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 165.1365 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -77.3122 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) 43.6133 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -72.8229 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 44.7284 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 165.6539 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) 44.3 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) 161.8513 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) -77.2232 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -58.8908 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 62.1157 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 179.6952 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) 179.6978 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -59.2958 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 58.2838 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 62.122 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -176.8715 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -59.292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270692 -0.638938 -0.042815 2 1 0 2.222454 -1.189099 -0.107470 3 6 0 1.246178 0.692768 0.069431 4 1 0 2.177164 1.279446 0.111620 5 6 0 0.045921 -1.473381 -0.107999 6 1 0 -0.087434 -1.830565 -1.165949 7 6 0 -0.008102 1.479219 0.164118 8 1 0 0.071622 2.394834 -0.480899 9 6 0 -1.228057 0.677627 -0.248725 10 1 0 -2.156003 1.206437 0.091011 11 1 0 -1.269311 0.610716 -1.367659 12 6 0 -1.193877 -0.719473 0.334728 13 1 0 -1.210410 -0.653797 1.454370 14 1 0 -2.108629 -1.283967 0.017374 15 1 0 -0.129683 1.831858 1.225017 16 1 0 0.176435 -2.385103 0.534237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101231 0.000000 3 C 1.336653 2.127401 0.000000 4 H 2.127379 2.478662 1.101230 0.000000 5 C 1.483444 2.195020 2.482801 3.488336 0.000000 6 H 2.127419 2.620580 3.109967 4.053734 1.124554 7 C 2.482887 3.488419 1.483472 2.195007 2.965605 8 H 3.291422 4.196439 2.139970 2.455295 3.886232 9 C 2.831870 3.925639 2.494652 3.476718 2.503928 10 H 3.894298 4.994885 3.440808 4.333832 3.474119 11 H 3.125454 4.125511 2.898214 3.809680 2.767678 12 C 2.494618 3.476694 2.831726 3.925477 1.517063 13 H 2.897870 3.809258 3.125078 4.125053 2.165891 14 H 3.440857 4.333921 3.894217 4.994797 2.166491 15 H 3.110190 4.053918 2.127416 2.620373 3.568245 16 H 2.139971 2.455281 3.291456 4.196480 1.122826 6 7 8 9 10 6 H 0.000000 7 C 3.567919 0.000000 8 H 4.283526 1.122832 0.000000 9 C 2.904023 1.516997 2.166073 0.000000 10 H 3.883596 2.166387 2.588761 1.120779 0.000000 11 H 2.719812 2.165937 2.401567 1.121691 1.807989 12 C 2.170431 2.503881 3.459139 1.514422 2.166614 13 H 3.084142 2.767680 3.831843 2.161836 2.492662 14 H 2.405047 3.474039 4.305270 2.166580 2.491943 15 H 4.373997 1.124564 1.807655 2.170390 2.404806 16 H 1.807698 3.886390 4.887666 3.459182 4.305331 11 12 13 14 15 11 H 0.000000 12 C 2.161762 0.000000 13 H 3.092945 1.121688 0.000000 14 H 2.492508 1.120777 1.808002 0.000000 15 H 3.084138 2.904206 2.720120 3.883684 0.000000 16 H 3.831752 2.166075 2.401542 2.588661 4.284116 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 0.667478 1.291464 -0.044419 2 1 0 1.237271 2.232826 -0.087806 3 6 0 -0.666214 1.292043 0.044501 4 1 0 -1.235145 2.233918 0.088044 5 6 0 1.478721 0.051241 -0.110300 6 1 0 1.851688 -0.076468 -1.163490 7 6 0 -1.478683 0.052575 0.110097 8 1 0 -2.381120 0.158196 -0.549602 9 6 0 -0.694096 -1.178007 -0.303872 10 1 0 -1.246896 -2.099285 0.015197 11 1 0 -0.608426 -1.207147 -1.421908 12 6 0 0.692975 -1.178572 0.303999 13 1 0 0.607391 -1.207237 1.422050 14 1 0 1.244866 -2.100474 -0.014830 15 1 0 -1.852164 -0.074708 1.163167 16 1 0 2.381445 0.155914 0.549148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989994 4.5954338 2.5874844 ********************************************************************** 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 -- -1.42255 -1.15703 -1.15636 -0.87482 -0.84281 Alpha occ. eigenvalues -- -0.66916 -0.62303 -0.56231 -0.53617 -0.51906 Alpha occ. eigenvalues -- -0.49396 -0.48212 -0.47906 -0.42094 -0.41427 Alpha occ. eigenvalues -- -0.40527 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14049 0.14082 0.14467 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16449 0.16612 0.17093 0.17787 Alpha virt. eigenvalues -- 0.18073 0.18074 0.18836 0.19453 0.19775 Alpha virt. eigenvalues -- 0.21310 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166061 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166061 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880579 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913376 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129332 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915051 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154252 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.919217 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154261 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.919216 0.000000 0.000000 0.000000 14 H 0.000000 0.922124 0.000000 0.000000 15 H 0.000000 0.000000 0.913383 0.000000 16 H 0.000000 0.000000 0.000000 0.915052 Mulliken charges: 1 1 C -0.166061 2 H 0.119431 3 C -0.166061 4 H 0.119421 5 C -0.129340 6 H 0.086624 7 C -0.129332 8 H 0.084949 9 C -0.154252 10 H 0.077875 11 H 0.080783 12 C -0.154261 13 H 0.080784 14 H 0.077876 15 H 0.086617 16 H 0.084948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046630 3 C -0.046640 5 C 0.042231 7 C 0.042234 9 C 0.004406 12 C 0.004400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.1831 Z= -0.0001 Tot= 0.1831 N-N= 1.452598552961D+02 E-N=-2.460879871933D+02 KE=-2.164873901042D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RAM1|ZDO|C6H10|YLL113|10-Dec-2015| 0||# opt=(calcfc,noeigen) freq am1 geom=connectivity||IRC_PDT_opt||0,1 |C,1.2706915425,-0.6389381899,-0.0428153472|H,2.2224543482,-1.18909884 41,-0.1074696333|C,1.2461775852,0.6927680839,0.0694307019|H,2.17716425 65,1.2794463321,0.1116204909|C,0.0459207931,-1.4733807662,-0.107999231 1|H,-0.0874340338,-1.8305654638,-1.165948858|C,-0.008102225,1.47921949 93,0.164117516|H,0.0716224146,2.3948340709,-0.4808986773|C,-1.22805675 89,0.6776269682,-0.2487252197|H,-2.156003252,1.2064374276,0.0910113454 |H,-1.2693112453,0.6107164964,-1.3676588132|C,-1.1938765519,-0.7194732 787,0.33472805|H,-1.2104098923,-0.6537965402,1.4543699391|H,-2.1086294 221,-1.2839671644,0.0173735267|H,-0.1296833289,1.8318582449,1.22501726 97|H,0.17643525,-2.3851027161,0.5342370201||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0161949|RMSD=9.453e-009|RMSF=9.543e-006|Dipole=-0.07201 19,-0.0013612,0.0008458|PG=C01 [X(C6H10)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 14:12:33 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.chk" ----------- IRC_PDT_opt ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2706915425,-0.6389381899,-0.0428153472 H,0,2.2224543482,-1.1890988441,-0.1074696333 C,0,1.2461775852,0.6927680839,0.0694307019 H,0,2.1771642565,1.2794463321,0.1116204909 C,0,0.0459207931,-1.4733807662,-0.1079992311 H,0,-0.0874340338,-1.8305654638,-1.165948858 C,0,-0.008102225,1.4792194993,0.164117516 H,0,0.0716224146,2.3948340709,-0.4808986773 C,0,-1.2280567589,0.6776269682,-0.2487252197 H,0,-2.156003252,1.2064374276,0.0910113454 H,0,-1.2693112453,0.6107164964,-1.3676588132 C,0,-1.1938765519,-0.7194732787,0.33472805 H,0,-1.2104098923,-0.6537965402,1.4543699391 H,0,-2.1086294221,-1.2839671644,0.0173735267 H,0,-0.1296833289,1.8318582449,1.2250172697 H,0,0.17643525,-2.3851027161,0.5342370201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1012 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3367 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4834 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1012 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4835 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1246 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5171 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.1228 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1228 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.517 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.1246 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1208 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1217 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5144 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1217 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1208 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.233 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.4654 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 123.2964 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.231 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 123.3016 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 115.4622 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.5365 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 112.4806 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.6117 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 109.6017 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.0965 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 109.3653 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 109.6094 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 112.4851 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 108.5339 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.3693 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 107.0917 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 109.6024 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.5129 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.425 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 111.3752 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4621 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7048 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2759 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 111.3747 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 109.4171 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 109.5165 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2817 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.7023 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4636 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6684 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -179.8008 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.7969 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 1.0707 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -73.1509 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 165.4034 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 43.5054 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 106.0237 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) -15.422 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -137.32 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -137.3017 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -15.3972 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,15) 106.0505 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 43.52 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 165.4245 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,15) -73.1278 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) 43.6378 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) -77.2894 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) 165.16 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) -77.1985 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) 161.8743 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 44.3237 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 165.6756 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 44.7483 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -72.8023 calculate D2E/DX2 analytically ! ! D26 D(3,7,9,10) 165.1365 calculate D2E/DX2 analytically ! ! D27 D(3,7,9,11) -77.3122 calculate D2E/DX2 analytically ! ! D28 D(3,7,9,12) 43.6133 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -72.8229 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 44.7284 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 165.6539 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) 44.3 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) 161.8513 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) -77.2232 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) -58.8908 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 62.1157 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 179.6952 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) 179.6978 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -59.2958 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 58.2838 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 62.122 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -176.8715 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -59.292 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270692 -0.638938 -0.042815 2 1 0 2.222454 -1.189099 -0.107470 3 6 0 1.246178 0.692768 0.069431 4 1 0 2.177164 1.279446 0.111620 5 6 0 0.045921 -1.473381 -0.107999 6 1 0 -0.087434 -1.830565 -1.165949 7 6 0 -0.008102 1.479219 0.164118 8 1 0 0.071622 2.394834 -0.480899 9 6 0 -1.228057 0.677627 -0.248725 10 1 0 -2.156003 1.206437 0.091011 11 1 0 -1.269311 0.610716 -1.367659 12 6 0 -1.193877 -0.719473 0.334728 13 1 0 -1.210410 -0.653797 1.454370 14 1 0 -2.108629 -1.283967 0.017374 15 1 0 -0.129683 1.831858 1.225017 16 1 0 0.176435 -2.385103 0.534237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101231 0.000000 3 C 1.336653 2.127401 0.000000 4 H 2.127379 2.478662 1.101230 0.000000 5 C 1.483444 2.195020 2.482801 3.488336 0.000000 6 H 2.127419 2.620580 3.109967 4.053734 1.124554 7 C 2.482887 3.488419 1.483472 2.195007 2.965605 8 H 3.291422 4.196439 2.139970 2.455295 3.886232 9 C 2.831870 3.925639 2.494652 3.476718 2.503928 10 H 3.894298 4.994885 3.440808 4.333832 3.474119 11 H 3.125454 4.125511 2.898214 3.809680 2.767678 12 C 2.494618 3.476694 2.831726 3.925477 1.517063 13 H 2.897870 3.809258 3.125078 4.125053 2.165891 14 H 3.440857 4.333921 3.894217 4.994797 2.166491 15 H 3.110190 4.053918 2.127416 2.620373 3.568245 16 H 2.139971 2.455281 3.291456 4.196480 1.122826 6 7 8 9 10 6 H 0.000000 7 C 3.567919 0.000000 8 H 4.283526 1.122832 0.000000 9 C 2.904023 1.516997 2.166073 0.000000 10 H 3.883596 2.166387 2.588761 1.120779 0.000000 11 H 2.719812 2.165937 2.401567 1.121691 1.807989 12 C 2.170431 2.503881 3.459139 1.514422 2.166614 13 H 3.084142 2.767680 3.831843 2.161836 2.492662 14 H 2.405047 3.474039 4.305270 2.166580 2.491943 15 H 4.373997 1.124564 1.807655 2.170390 2.404806 16 H 1.807698 3.886390 4.887666 3.459182 4.305331 11 12 13 14 15 11 H 0.000000 12 C 2.161762 0.000000 13 H 3.092945 1.121688 0.000000 14 H 2.492508 1.120777 1.808002 0.000000 15 H 3.084138 2.904206 2.720120 3.883684 0.000000 16 H 3.831752 2.166075 2.401542 2.588661 4.284116 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 0.667478 1.291464 -0.044419 2 1 0 1.237271 2.232826 -0.087806 3 6 0 -0.666214 1.292043 0.044501 4 1 0 -1.235145 2.233918 0.088044 5 6 0 1.478721 0.051241 -0.110300 6 1 0 1.851688 -0.076468 -1.163490 7 6 0 -1.478683 0.052575 0.110097 8 1 0 -2.381120 0.158196 -0.549602 9 6 0 -0.694096 -1.178007 -0.303872 10 1 0 -1.246896 -2.099285 0.015197 11 1 0 -0.608426 -1.207147 -1.421908 12 6 0 0.692975 -1.178572 0.303999 13 1 0 0.607391 -1.207237 1.422050 14 1 0 1.244866 -2.100474 -0.014830 15 1 0 -1.852164 -0.074708 1.163167 16 1 0 2.381445 0.155914 0.549148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989994 4.5954338 2.5874844 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2598552961 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: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational Year 3\DA1\IRC_PDT_opt.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) = -0.161949184522E-01 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 0.9993 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=2.82D-01 Max=3.58D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.95D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.62D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.13D-05 Max=3.34D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=5.69D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.18D-08 Max=3.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.43 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 -- -1.42255 -1.15703 -1.15636 -0.87482 -0.84281 Alpha occ. eigenvalues -- -0.66916 -0.62303 -0.56231 -0.53617 -0.51906 Alpha occ. eigenvalues -- -0.49396 -0.48212 -0.47906 -0.42094 -0.41427 Alpha occ. eigenvalues -- -0.40527 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14049 0.14082 0.14467 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16449 0.16612 0.17093 0.17787 Alpha virt. eigenvalues -- 0.18073 0.18074 0.18836 0.19453 0.19775 Alpha virt. eigenvalues -- 0.21310 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166061 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166061 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880579 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913376 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129332 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915051 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154252 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922125 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.919217 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154261 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.919216 0.000000 0.000000 0.000000 14 H 0.000000 0.922124 0.000000 0.000000 15 H 0.000000 0.000000 0.913383 0.000000 16 H 0.000000 0.000000 0.000000 0.915052 Mulliken charges: 1 1 C -0.166061 2 H 0.119431 3 C -0.166061 4 H 0.119421 5 C -0.129340 6 H 0.086624 7 C -0.129332 8 H 0.084949 9 C -0.154252 10 H 0.077875 11 H 0.080783 12 C -0.154261 13 H 0.080784 14 H 0.077876 15 H 0.086617 16 H 0.084948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046630 3 C -0.046640 5 C 0.042231 7 C 0.042234 9 C 0.004406 12 C 0.004400 APT charges: 1 1 C -0.115919 2 H 0.088854 3 C -0.115891 4 H 0.088837 5 C -0.024216 6 H 0.021319 7 C -0.024217 8 H 0.025663 9 C -0.027175 10 H 0.014274 11 H 0.017191 12 C -0.027158 13 H 0.017190 14 H 0.014272 15 H 0.021316 16 H 0.025662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027065 3 C -0.027054 5 C 0.022764 7 C 0.022763 9 C 0.004290 12 C 0.004304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.1831 Z= -0.0001 Tot= 0.1831 N-N= 1.452598552961D+02 E-N=-2.460879871943D+02 KE=-2.164873901031D+01 Exact polarizability: 65.863 -0.008 46.232 -2.804 0.003 36.204 Approx polarizability: 45.392 -0.007 28.415 -2.250 0.002 23.922 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 --- -2.2999 -0.0507 -0.0107 0.0143 1.1756 3.6047 Low frequencies --- 129.9645 243.1300 356.9904 Diagonal vibrational polarizability: 0.5099197 0.1196651 2.4399668 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 -- 129.9645 243.1300 356.9904 Red. masses -- 1.7281 1.6854 1.8479 Frc consts -- 0.0172 0.0587 0.1388 IR Inten -- 0.2499 0.0425 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 0.02 0.06 0.01 0.02 0.18 2 1 0.03 0.00 0.26 0.00 0.03 0.12 0.05 0.01 0.43 3 6 0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 4 1 0.03 0.00 0.26 0.00 0.03 -0.12 -0.05 0.01 -0.43 5 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 -0.04 -0.01 -0.04 6 1 -0.30 -0.02 -0.24 0.14 0.15 0.08 -0.35 0.08 -0.16 7 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 0.04 -0.01 0.04 8 1 0.15 0.05 -0.37 0.06 0.01 -0.16 -0.14 -0.12 0.28 9 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 0.00 -0.01 -0.01 10 1 0.01 0.00 0.19 -0.03 0.04 0.44 -0.01 -0.01 -0.04 11 1 0.02 -0.21 0.06 -0.26 -0.32 0.12 0.01 0.02 -0.01 12 6 0.01 0.04 0.06 0.06 -0.05 -0.13 0.00 -0.01 0.01 13 1 0.02 0.21 0.06 0.26 -0.32 -0.12 -0.01 0.02 0.01 14 1 0.01 0.00 0.19 0.03 0.04 -0.44 0.01 -0.01 0.04 15 1 -0.30 0.02 -0.24 -0.14 0.15 -0.08 0.35 0.07 0.16 16 1 0.15 -0.05 -0.37 -0.06 0.01 0.16 0.14 -0.12 -0.28 4 5 6 A A A Frequencies -- 494.7891 525.1235 698.0847 Red. masses -- 2.3814 4.0166 1.5229 Frc consts -- 0.3435 0.6526 0.4373 IR Inten -- 1.7509 0.0250 17.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.01 0.01 -0.18 0.07 -0.08 -0.10 -0.01 2 1 0.03 0.12 0.07 -0.13 -0.08 0.24 0.01 -0.12 0.41 3 6 0.09 -0.09 0.01 -0.01 -0.18 -0.07 -0.08 0.10 -0.01 4 1 0.03 -0.12 0.07 0.13 -0.08 -0.24 0.01 0.12 0.41 5 6 0.05 0.07 0.01 0.26 0.00 -0.05 0.03 -0.04 -0.05 6 1 0.22 0.09 0.08 0.33 0.08 -0.02 0.33 -0.03 0.08 7 6 0.04 -0.07 0.01 -0.26 0.00 0.05 0.03 0.04 -0.05 8 1 -0.06 0.05 0.17 -0.22 -0.02 0.00 -0.14 -0.09 0.19 9 6 -0.12 -0.14 -0.06 -0.04 0.16 0.05 0.04 0.01 -0.02 10 1 -0.04 -0.10 0.24 0.14 0.03 -0.02 0.01 0.10 0.23 11 1 -0.31 -0.39 -0.05 -0.07 0.30 0.04 -0.06 -0.22 -0.01 12 6 -0.12 0.14 -0.06 0.04 0.16 -0.05 0.04 -0.01 -0.02 13 1 -0.31 0.39 -0.05 0.07 0.30 -0.04 -0.06 0.22 -0.01 14 1 -0.04 0.10 0.24 -0.14 0.03 0.02 0.01 -0.10 0.23 15 1 0.22 -0.09 0.08 -0.33 0.08 0.02 0.33 0.03 0.08 16 1 -0.06 -0.05 0.17 0.22 -0.02 0.00 -0.14 0.09 0.19 7 8 9 A A A Frequencies -- 782.0472 836.4116 960.1383 Red. masses -- 1.3894 1.3302 1.3081 Frc consts -- 0.5007 0.5483 0.7105 IR Inten -- 20.8451 0.8713 0.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.07 0.00 -0.03 -0.01 -0.01 -0.01 -0.09 2 1 0.04 0.09 0.54 -0.06 0.00 -0.26 0.04 -0.01 0.59 3 6 0.05 -0.07 -0.07 0.00 -0.03 0.01 0.01 -0.01 0.09 4 1 0.04 -0.09 0.55 0.06 0.00 0.26 -0.04 -0.01 -0.59 5 6 -0.03 0.02 -0.02 0.04 0.01 0.08 -0.02 -0.01 -0.01 6 1 0.07 -0.13 0.04 -0.32 -0.11 -0.05 0.02 -0.22 0.03 7 6 -0.03 -0.02 -0.02 -0.04 0.01 -0.08 0.02 -0.01 0.01 8 1 -0.10 -0.07 0.07 -0.26 0.02 0.25 0.04 0.11 0.00 9 6 -0.03 0.00 0.05 0.00 0.04 -0.05 0.02 0.04 -0.04 10 1 -0.04 -0.07 -0.22 0.02 0.12 0.24 0.04 0.09 0.17 11 1 0.17 0.22 0.04 -0.04 -0.29 -0.03 -0.03 -0.19 -0.03 12 6 -0.03 0.00 0.05 0.00 0.04 0.05 -0.02 0.04 0.04 13 1 0.17 -0.22 0.04 0.04 -0.29 0.03 0.03 -0.19 0.03 14 1 -0.04 0.07 -0.22 -0.02 0.11 -0.24 -0.04 0.09 -0.17 15 1 0.07 0.13 0.04 0.32 -0.11 0.06 -0.02 -0.22 -0.03 16 1 -0.10 0.07 0.07 0.26 0.02 -0.25 -0.04 0.11 0.00 10 11 12 A A A Frequencies -- 976.7320 988.8143 1025.4398 Red. masses -- 1.4635 2.5617 2.2538 Frc consts -- 0.8226 1.4757 1.3963 IR Inten -- 7.3137 0.1490 0.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 -0.07 -0.14 -0.03 0.00 -0.04 0.07 2 1 -0.01 -0.03 -0.27 -0.02 -0.15 0.13 0.10 -0.12 -0.24 3 6 0.00 0.02 0.07 -0.07 0.14 -0.03 0.00 -0.04 -0.07 4 1 -0.01 0.03 -0.27 -0.01 0.15 0.13 -0.10 -0.12 0.24 5 6 0.01 0.00 -0.10 0.13 0.02 0.06 -0.11 -0.07 -0.04 6 1 0.31 0.10 0.02 -0.11 -0.11 -0.03 0.08 -0.05 0.03 7 6 0.01 0.00 -0.10 0.13 -0.02 0.06 0.11 -0.07 0.04 8 1 -0.15 0.03 0.16 0.32 -0.04 -0.23 0.23 -0.28 -0.19 9 6 -0.04 -0.05 0.05 -0.08 -0.14 0.01 0.11 0.14 0.01 10 1 -0.19 -0.03 -0.22 -0.03 -0.26 -0.34 0.29 0.10 0.30 11 1 0.40 0.00 0.07 0.00 0.16 -0.01 -0.05 -0.05 0.00 12 6 -0.04 0.05 0.05 -0.08 0.14 0.01 -0.11 0.14 -0.01 13 1 0.40 0.00 0.07 0.00 -0.17 -0.01 0.05 -0.05 0.00 14 1 -0.19 0.03 -0.22 -0.03 0.26 -0.34 -0.29 0.11 -0.30 15 1 0.31 -0.10 0.02 -0.11 0.11 -0.03 -0.08 -0.05 -0.03 16 1 -0.15 -0.03 0.16 0.32 0.04 -0.23 -0.23 -0.28 0.19 13 14 15 A A A Frequencies -- 1053.5955 1091.6017 1121.5735 Red. masses -- 1.5747 1.7614 1.6985 Frc consts -- 1.0299 1.2366 1.2589 IR Inten -- 1.0067 0.2056 0.0309 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.01 0.04 0.12 -0.06 -0.03 -0.09 -0.09 2 1 0.33 -0.23 -0.05 0.21 0.02 0.09 -0.09 -0.04 0.15 3 6 0.04 0.06 0.01 -0.04 0.12 0.06 0.03 -0.09 0.09 4 1 0.33 0.23 -0.05 -0.21 0.02 -0.09 0.09 -0.04 -0.15 5 6 -0.12 -0.01 0.00 0.08 -0.06 0.05 -0.06 0.03 0.07 6 1 -0.02 -0.03 0.03 -0.04 -0.04 0.00 -0.24 0.45 -0.06 7 6 -0.12 0.02 0.00 -0.08 -0.06 -0.05 0.06 0.03 -0.07 8 1 -0.17 0.01 0.10 -0.18 -0.47 0.05 -0.02 -0.30 0.00 9 6 0.03 -0.08 -0.01 0.03 -0.01 0.05 0.01 0.03 0.07 10 1 0.42 -0.30 -0.04 0.32 -0.20 0.00 -0.17 0.11 -0.05 11 1 -0.04 0.05 -0.02 -0.01 0.08 0.03 0.12 0.16 0.06 12 6 0.03 0.08 -0.01 -0.03 -0.01 -0.05 -0.01 0.03 -0.07 13 1 -0.04 -0.05 -0.02 0.01 0.08 -0.03 -0.12 0.16 -0.06 14 1 0.42 0.30 -0.03 -0.32 -0.20 0.00 0.17 0.11 0.05 15 1 -0.02 0.03 0.03 0.04 -0.04 0.00 0.24 0.45 0.06 16 1 -0.16 -0.01 0.10 0.18 -0.47 -0.05 0.02 -0.30 0.00 16 17 18 A A A Frequencies -- 1136.5613 1157.8738 1185.9546 Red. masses -- 1.1301 1.1950 1.1225 Frc consts -- 0.8601 0.9439 0.9302 IR Inten -- 5.6581 0.1245 0.1184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.02 0.03 0.01 -0.02 0.01 0.00 2 1 0.11 -0.07 0.13 -0.08 0.09 -0.02 -0.28 0.17 0.01 3 6 -0.01 0.01 -0.05 -0.02 0.03 -0.01 -0.02 -0.01 0.00 4 1 0.11 0.07 0.13 0.08 0.09 0.02 -0.28 -0.17 0.01 5 6 -0.02 0.00 0.05 0.05 0.00 -0.06 0.03 -0.04 -0.04 6 1 -0.10 0.47 -0.05 0.16 0.02 -0.01 0.12 0.00 0.00 7 6 -0.02 0.00 0.05 -0.05 0.00 0.06 0.03 0.04 -0.04 8 1 0.04 0.37 0.02 -0.02 -0.34 -0.04 0.00 0.46 0.06 9 6 0.01 -0.01 0.00 0.03 -0.01 -0.03 0.00 0.00 0.03 10 1 -0.08 0.05 0.00 -0.37 0.24 0.02 0.26 -0.15 0.02 11 1 0.22 -0.16 0.02 0.26 -0.27 0.01 -0.16 0.19 0.01 12 6 0.01 0.01 0.00 -0.03 -0.01 0.03 0.00 0.00 0.03 13 1 0.22 0.16 0.02 -0.26 -0.27 -0.01 -0.16 -0.19 0.01 14 1 -0.08 -0.05 0.00 0.37 0.24 -0.02 0.26 0.15 0.02 15 1 -0.10 -0.47 -0.05 -0.16 0.02 0.01 0.12 0.00 0.00 16 1 0.04 -0.37 0.02 0.02 -0.34 0.04 0.00 -0.46 0.06 19 20 21 A A A Frequencies -- 1205.0377 1224.5274 1233.0946 Red. masses -- 1.1538 1.3248 1.2400 Frc consts -- 0.9872 1.1704 1.1109 IR Inten -- 0.0587 0.0009 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 2 1 0.47 -0.28 -0.03 0.33 -0.20 -0.01 0.14 -0.09 -0.01 3 6 -0.01 0.01 -0.01 0.00 0.00 0.02 0.01 0.02 0.00 4 1 -0.47 -0.28 0.03 -0.33 -0.20 0.01 0.14 0.09 -0.01 5 6 -0.01 -0.03 0.03 0.02 0.00 -0.03 0.03 0.04 -0.05 6 1 -0.02 -0.20 0.03 0.10 0.49 -0.05 0.08 0.45 -0.07 7 6 0.01 -0.03 -0.03 -0.02 0.00 0.03 0.03 -0.04 -0.05 8 1 -0.03 0.06 0.03 0.00 -0.02 -0.01 -0.02 -0.19 -0.01 9 6 -0.04 0.03 0.05 -0.03 -0.01 -0.11 -0.02 0.04 0.06 10 1 -0.31 0.17 -0.05 0.05 -0.01 0.03 0.00 0.00 0.02 11 1 0.05 0.10 0.04 -0.21 -0.13 -0.10 -0.36 0.29 0.02 12 6 0.04 0.03 -0.05 0.03 -0.01 0.11 -0.02 -0.04 0.06 13 1 -0.05 0.10 -0.04 0.21 -0.13 0.10 -0.36 -0.29 0.02 14 1 0.31 0.17 0.05 -0.05 -0.01 -0.03 0.00 0.00 0.02 15 1 0.02 -0.20 -0.03 -0.10 0.49 0.05 0.08 -0.45 -0.07 16 1 0.03 0.06 -0.03 0.00 -0.02 0.01 -0.02 0.19 -0.02 22 23 24 A A A Frequencies -- 1256.7049 1360.5226 1384.5722 Red. masses -- 1.0965 1.2881 1.1435 Frc consts -- 1.0203 1.4047 1.2915 IR Inten -- 0.0569 0.4205 1.3492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.06 -0.05 -0.01 0.00 -0.01 0.00 2 1 0.15 -0.10 -0.01 -0.36 0.21 0.03 -0.05 0.02 0.00 3 6 0.01 0.00 0.00 0.06 0.05 -0.01 0.00 0.01 0.00 4 1 -0.15 -0.10 0.01 -0.36 -0.21 0.03 -0.05 -0.02 0.00 5 6 0.02 0.01 -0.02 0.00 -0.06 0.01 0.04 -0.01 -0.02 6 1 -0.01 0.16 -0.05 -0.13 0.24 -0.07 -0.40 -0.05 -0.15 7 6 -0.02 0.01 0.02 0.00 0.06 0.01 0.04 0.01 -0.02 8 1 0.00 0.26 0.04 -0.08 -0.32 0.05 -0.27 0.03 0.38 9 6 0.04 -0.01 0.04 -0.04 0.02 -0.01 0.05 -0.04 0.01 10 1 0.20 -0.11 0.03 0.23 -0.15 -0.02 -0.19 0.06 -0.13 11 1 0.52 -0.19 0.08 0.16 -0.14 0.01 -0.18 0.00 -0.01 12 6 -0.04 -0.01 -0.04 -0.04 -0.02 -0.01 0.05 0.04 0.01 13 1 -0.52 -0.19 -0.08 0.16 0.14 0.01 -0.18 0.00 -0.01 14 1 -0.20 -0.11 -0.03 0.23 0.14 -0.02 -0.19 -0.06 -0.13 15 1 0.01 0.16 0.05 -0.13 -0.24 -0.07 -0.40 0.05 -0.15 16 1 0.00 0.26 -0.04 -0.08 0.32 0.05 -0.27 -0.03 0.38 25 26 27 A A A Frequencies -- 1391.2864 1403.8959 1405.8256 Red. masses -- 1.1180 1.1938 1.1383 Frc consts -- 1.2750 1.3862 1.3255 IR Inten -- 0.0017 0.2818 0.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 2 1 0.02 -0.01 0.00 0.01 0.01 0.00 0.05 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 4 1 -0.03 -0.01 0.00 -0.01 0.02 0.00 0.05 0.03 -0.01 5 6 0.06 0.00 -0.02 0.05 -0.02 -0.01 0.04 0.02 -0.01 6 1 -0.42 -0.05 -0.16 -0.15 0.03 -0.07 -0.15 -0.04 -0.06 7 6 -0.06 0.00 0.02 -0.05 -0.02 0.01 0.04 -0.02 -0.01 8 1 0.26 -0.01 -0.39 0.09 0.08 -0.14 -0.07 -0.01 0.12 9 6 -0.02 0.02 0.01 0.03 -0.06 -0.04 -0.05 -0.02 -0.04 10 1 -0.01 -0.05 -0.17 -0.04 0.17 0.46 0.09 0.09 0.46 11 1 -0.06 -0.17 0.00 0.12 0.42 -0.02 0.30 0.36 -0.01 12 6 0.02 0.02 -0.01 -0.03 -0.06 0.04 -0.05 0.02 -0.04 13 1 0.06 -0.17 0.00 -0.12 0.42 0.02 0.30 -0.36 -0.01 14 1 0.01 -0.05 0.17 0.04 0.17 -0.46 0.09 -0.09 0.46 15 1 0.42 -0.05 0.16 0.15 0.04 0.07 -0.15 0.04 -0.06 16 1 -0.26 -0.01 0.39 -0.09 0.08 0.14 -0.07 0.01 0.12 28 29 30 A A A Frequencies -- 1413.1924 1419.6115 1439.3670 Red. masses -- 3.9516 2.0278 2.1861 Frc consts -- 4.6497 2.4078 2.6684 IR Inten -- 0.1450 0.5228 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.03 0.01 0.00 -0.02 -0.07 0.00 2 1 0.23 -0.18 -0.02 0.20 -0.13 -0.02 0.16 -0.17 -0.02 3 6 0.01 -0.04 0.00 -0.03 -0.01 0.00 0.02 -0.07 0.00 4 1 -0.23 -0.18 0.02 0.21 0.13 -0.02 -0.16 -0.17 0.02 5 6 0.06 0.15 -0.01 0.08 0.10 -0.03 -0.03 0.19 -0.02 6 1 -0.03 -0.09 0.00 -0.17 -0.16 -0.06 0.01 -0.31 0.05 7 6 -0.06 0.15 0.01 0.08 -0.10 -0.03 0.03 0.19 0.02 8 1 -0.08 0.10 0.06 -0.07 0.10 0.17 0.02 -0.41 -0.07 9 6 0.30 -0.09 0.05 -0.08 0.15 0.02 -0.08 -0.05 -0.04 10 1 -0.12 0.05 -0.18 0.34 -0.20 -0.14 0.22 -0.14 0.13 11 1 -0.45 -0.02 -0.02 0.09 -0.33 0.03 0.18 0.06 -0.01 12 6 -0.31 -0.10 -0.05 -0.08 -0.14 0.02 0.08 -0.05 0.04 13 1 0.45 -0.01 0.02 0.08 0.33 0.03 -0.18 0.06 0.01 14 1 0.13 0.06 0.18 0.34 0.19 -0.14 -0.22 -0.14 -0.13 15 1 0.02 -0.08 0.00 -0.17 0.16 -0.06 -0.01 -0.31 -0.05 16 1 0.07 0.10 -0.06 -0.07 -0.11 0.17 -0.02 -0.41 0.07 31 32 33 A A A Frequencies -- 1469.7741 1884.0645 3002.5790 Red. masses -- 4.0625 9.4914 1.0861 Frc consts -- 5.1707 19.8505 5.7692 IR Inten -- 0.1221 0.3881 0.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.22 0.01 0.61 -0.10 -0.04 0.00 0.00 0.00 2 1 0.41 -0.15 -0.02 0.08 0.25 0.00 -0.01 -0.01 0.00 3 6 -0.13 -0.22 0.01 -0.61 -0.09 0.04 0.00 0.00 0.00 4 1 0.41 0.15 -0.02 -0.08 0.25 0.00 0.01 -0.01 0.00 5 6 0.10 -0.25 0.01 -0.07 0.06 0.00 -0.01 -0.01 -0.05 6 1 -0.05 0.19 -0.08 -0.04 0.10 -0.04 -0.18 0.06 0.46 7 6 0.10 0.25 0.01 0.07 0.06 0.00 0.01 -0.01 0.05 8 1 0.00 -0.25 0.04 0.05 0.16 -0.05 -0.32 0.03 -0.21 9 6 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 10 1 0.16 -0.15 -0.09 0.03 -0.02 -0.01 -0.08 -0.14 0.04 11 1 0.06 -0.04 0.00 0.01 0.00 0.00 -0.02 0.01 0.27 12 6 -0.02 0.04 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 13 1 0.06 0.04 0.00 -0.01 0.00 0.00 0.02 0.01 -0.26 14 1 0.16 0.15 -0.09 -0.04 -0.02 0.01 0.08 -0.14 -0.04 15 1 -0.05 -0.19 -0.08 0.04 0.10 0.04 0.19 0.06 -0.47 16 1 0.00 0.25 0.04 -0.05 0.16 0.05 0.31 0.03 0.20 34 35 36 A A A Frequencies -- 3004.1800 3024.5538 3035.8114 Red. masses -- 1.0878 1.0912 1.0956 Frc consts -- 5.7844 5.8814 5.9490 IR Inten -- 1.0145 0.0369 1.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.06 -0.01 0.00 -0.03 -0.01 0.00 -0.02 6 1 -0.19 0.06 0.50 -0.08 0.02 0.20 -0.05 0.01 0.12 7 6 -0.01 0.01 -0.05 0.01 0.00 0.03 -0.01 0.00 -0.02 8 1 0.34 -0.04 0.22 -0.19 0.02 -0.13 0.14 -0.02 0.09 9 6 -0.01 -0.01 0.01 -0.02 -0.03 0.05 0.02 0.03 -0.05 10 1 0.06 0.10 -0.03 0.20 0.33 -0.09 -0.25 -0.41 0.12 11 1 0.01 -0.01 -0.16 0.03 -0.03 -0.49 -0.02 0.03 0.45 12 6 -0.01 0.01 0.01 0.02 -0.03 -0.05 0.02 -0.03 -0.05 13 1 0.01 0.01 -0.17 -0.03 -0.03 0.49 -0.02 -0.03 0.45 14 1 0.06 -0.11 -0.03 -0.19 0.33 0.09 -0.25 0.41 0.12 15 1 -0.19 -0.06 0.48 0.08 0.02 -0.20 -0.05 -0.01 0.12 16 1 0.35 0.04 0.23 0.19 0.02 0.13 0.14 0.02 0.09 37 38 39 A A A Frequencies -- 3082.2815 3082.7539 3095.1590 Red. masses -- 1.0486 1.0495 1.0476 Frc consts -- 5.8694 5.8764 5.9128 IR Inten -- 2.8463 0.0557 0.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 6 1 -0.13 0.05 0.41 -0.13 0.05 0.43 -0.02 0.01 0.07 7 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 8 1 -0.44 0.05 -0.34 0.41 -0.05 0.32 0.03 0.00 0.03 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 0.02 10 1 -0.04 -0.07 0.02 0.04 0.07 -0.02 -0.27 -0.45 0.17 11 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.04 0.00 -0.43 12 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 -0.02 13 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.04 0.00 0.43 14 1 -0.04 0.07 0.02 -0.04 0.08 0.03 0.27 -0.45 -0.17 15 1 -0.13 -0.05 0.43 0.13 0.05 -0.41 0.02 0.01 -0.07 16 1 -0.41 -0.05 -0.32 -0.44 -0.05 -0.34 -0.03 0.00 -0.03 40 41 42 A A A Frequencies -- 3100.2828 3169.6534 3182.6354 Red. masses -- 1.0517 1.0739 1.0845 Frc consts -- 5.9559 6.3566 6.4722 IR Inten -- 0.2419 25.3186 11.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 2 1 0.00 0.00 0.00 0.37 0.60 -0.03 0.37 0.60 -0.03 3 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 4 1 0.00 0.00 0.00 0.37 -0.60 -0.03 -0.37 0.60 0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 0.07 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 9 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.39 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.00 0.51 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.23 -0.39 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 0.07 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.02 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 376.06615 392.72489 697.48873 X 1.00000 -0.00026 -0.00241 Y 0.00026 1.00000 0.00000 Z 0.00241 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23032 0.22055 0.12418 Rotational constants (GHZ): 4.79900 4.59543 2.58748 Zero-point vibrational energy 389002.8 (Joules/Mol) 92.97390 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.99 349.81 513.63 711.89 755.53 (Kelvin) 1004.39 1125.19 1203.41 1381.42 1405.30 1422.68 1475.38 1515.89 1570.57 1613.69 1635.26 1665.92 1706.32 1733.78 1761.82 1774.15 1808.12 1957.49 1992.09 2001.75 2019.89 2022.67 2033.27 2042.50 2070.93 2114.67 2710.75 4320.04 4322.34 4351.65 4367.85 4434.71 4435.39 4453.24 4460.61 4560.42 4579.10 Zero-point correction= 0.148163 (Hartree/Particle) Thermal correction to Energy= 0.153643 Thermal correction to Enthalpy= 0.154587 Thermal correction to Gibbs Free Energy= 0.119356 Sum of electronic and zero-point Energies= 0.131968 Sum of electronic and thermal Energies= 0.137448 Sum of electronic and thermal Enthalpies= 0.138392 Sum of electronic and thermal Free Energies= 0.103161 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.412 20.610 74.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.135 Vibrational 94.635 14.648 8.885 Vibration 1 0.612 1.923 2.947 Vibration 2 0.659 1.774 1.780 Vibration 3 0.732 1.561 1.135 Vibration 4 0.850 1.262 0.671 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.125962D-54 -54.899761 -126.411370 Total V=0 0.178034D+14 13.250504 30.510412 Vib (Bot) 0.375103D-67 -67.425849 -155.253755 Vib (Bot) 1 0.156864D+01 0.195523 0.450208 Vib (Bot) 2 0.805329D+00 -0.094027 -0.216504 Vib (Bot) 3 0.514459D+00 -0.288649 -0.664639 Vib (Bot) 4 0.333701D+00 -0.476642 -1.097510 Vib (Bot) 5 0.305936D+00 -0.514369 -1.184379 Vib (V=0) 0.530170D+01 0.724415 1.668027 Vib (V=0) 1 0.214640D+01 0.331710 0.763791 Vib (V=0) 2 0.144792D+01 0.160745 0.370129 Vib (V=0) 3 0.121740D+01 0.085435 0.196720 Vib (V=0) 4 0.110113D+01 0.041838 0.096336 Vib (V=0) 5 0.108617D+01 0.035898 0.082659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.114892D+06 5.060291 11.651751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008640 0.000010231 0.000009930 2 1 0.000000552 0.000001180 0.000002258 3 6 -0.000011099 0.000006692 -0.000015608 4 1 0.000002569 0.000000970 -0.000000006 5 6 -0.000032020 0.000007053 0.000003540 6 1 0.000008436 -0.000001682 -0.000001574 7 6 0.000025612 0.000004277 0.000011685 8 1 -0.000003915 0.000003944 0.000001603 9 6 -0.000005453 -0.000022928 0.000001932 10 1 0.000000848 0.000005682 -0.000004179 11 1 -0.000001897 0.000000075 -0.000001055 12 6 0.000021209 -0.000002124 -0.000007824 13 1 -0.000009398 0.000008531 0.000000457 14 1 0.000007129 -0.000011232 0.000003949 15 1 0.000007872 -0.000002355 0.000000780 16 1 -0.000001806 -0.000008316 -0.000005887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032020 RMS 0.000009543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023191 RMS 0.000005600 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00139 0.00299 0.00762 0.01660 0.01793 Eigenvalues --- 0.03062 0.03353 0.03761 0.03779 0.04112 Eigenvalues --- 0.04161 0.04441 0.05087 0.06556 0.07575 Eigenvalues --- 0.07669 0.08429 0.08522 0.08539 0.09846 Eigenvalues --- 0.10191 0.11524 0.11674 0.16384 0.17722 Eigenvalues --- 0.18851 0.31671 0.31864 0.31960 0.32149 Eigenvalues --- 0.32279 0.32280 0.33721 0.34892 0.35293 Eigenvalues --- 0.36312 0.38223 0.42567 0.42811 0.45368 Eigenvalues --- 0.51786 0.77103 Angle between quadratic step and forces= 72.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021341 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08102 0.00000 0.00000 0.00000 0.00000 2.08103 R2 2.52591 0.00000 0.00000 0.00000 0.00000 2.52591 R3 2.80330 0.00001 0.00000 0.00002 0.00002 2.80332 R4 2.08102 0.00000 0.00000 0.00000 0.00000 2.08103 R5 2.80336 -0.00002 0.00000 -0.00004 -0.00004 2.80332 R6 2.12510 0.00000 0.00000 0.00002 0.00002 2.12512 R7 2.86683 -0.00002 0.00000 -0.00006 -0.00006 2.86677 R8 2.12183 0.00000 0.00000 0.00000 0.00000 2.12184 R9 2.12185 0.00000 0.00000 -0.00001 -0.00001 2.12184 R10 2.86671 0.00002 0.00000 0.00006 0.00006 2.86677 R11 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 R12 2.11797 0.00000 0.00000 0.00000 0.00000 2.11796 R13 2.11969 0.00000 0.00000 0.00000 0.00000 2.11969 R14 2.86184 0.00000 0.00000 -0.00001 -0.00001 2.86183 R15 2.11968 0.00000 0.00000 0.00001 0.00001 2.11969 R16 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A1 2.11591 -0.00001 0.00000 -0.00003 -0.00003 2.11588 A2 2.01525 0.00000 0.00000 -0.00001 -0.00001 2.01524 A3 2.15193 0.00001 0.00000 0.00004 0.00004 2.15196 A4 2.11588 0.00000 0.00000 0.00001 0.00001 2.11588 A5 2.15202 0.00000 0.00000 -0.00006 -0.00006 2.15196 A6 2.01520 0.00000 0.00000 0.00005 0.00005 2.01524 A7 1.89432 0.00000 0.00000 -0.00013 -0.00013 1.89419 A8 1.96316 -0.00001 0.00000 0.00000 0.00000 1.96316 A9 1.91309 0.00000 0.00000 0.00009 0.00009 1.91318 A10 1.91291 0.00001 0.00000 0.00005 0.00005 1.91296 A11 1.86919 0.00000 0.00000 -0.00008 -0.00008 1.86911 A12 1.90878 0.00000 0.00000 0.00007 0.00007 1.90885 A13 1.91304 0.00000 0.00000 0.00013 0.00013 1.91318 A14 1.96324 -0.00001 0.00000 -0.00008 -0.00008 1.96316 A15 1.89427 0.00000 0.00000 -0.00008 -0.00008 1.89419 A16 1.90885 0.00000 0.00000 0.00000 0.00000 1.90885 A17 1.86910 0.00000 0.00000 0.00000 0.00000 1.86911 A18 1.91292 0.00001 0.00000 0.00004 0.00004 1.91296 A19 1.91136 0.00000 0.00000 -0.00003 -0.00003 1.91133 A20 1.90983 0.00000 0.00000 0.00000 0.00000 1.90982 A21 1.94386 0.00001 0.00000 -0.00004 -0.00004 1.94382 A22 1.87557 0.00000 0.00000 -0.00003 -0.00003 1.87554 A23 1.91471 0.00000 0.00000 0.00008 0.00008 1.91479 A24 1.90722 0.00000 0.00000 0.00002 0.00002 1.90725 A25 1.94386 0.00000 0.00000 -0.00004 -0.00004 1.94382 A26 1.90969 0.00001 0.00000 0.00014 0.00014 1.90982 A27 1.91142 -0.00001 0.00000 -0.00009 -0.00009 1.91133 A28 1.90733 -0.00001 0.00000 -0.00008 -0.00008 1.90725 A29 1.91467 0.00001 0.00000 0.00013 0.00013 1.91479 A30 1.87559 0.00000 0.00000 -0.00005 -0.00005 1.87554 D1 -0.01167 0.00000 0.00000 0.00008 0.00008 -0.01159 D2 -3.13812 0.00000 0.00000 0.00033 0.00033 -3.13779 D3 -3.13805 0.00000 0.00000 0.00026 0.00026 -3.13779 D4 0.01869 0.00001 0.00000 0.00051 0.00051 0.01920 D5 -1.27672 0.00000 0.00000 -0.00003 -0.00003 -1.27675 D6 2.88683 0.00000 0.00000 0.00000 0.00000 2.88683 D7 0.75931 0.00000 0.00000 -0.00015 -0.00015 0.75916 D8 1.85046 0.00000 0.00000 -0.00020 -0.00020 1.85026 D9 -0.26916 0.00000 0.00000 -0.00017 -0.00017 -0.26934 D10 -2.39669 0.00000 0.00000 -0.00032 -0.00032 -2.39701 D11 -2.39637 0.00000 0.00000 -0.00064 -0.00064 -2.39701 D12 -0.26873 0.00000 0.00000 -0.00061 -0.00061 -0.26934 D13 1.85093 0.00000 0.00000 -0.00067 -0.00067 1.85026 D14 0.75957 0.00000 0.00000 -0.00040 -0.00040 0.75916 D15 2.88720 0.00000 0.00000 -0.00037 -0.00037 2.88683 D16 -1.27632 0.00000 0.00000 -0.00043 -0.00043 -1.27675 D17 0.76162 0.00000 0.00000 -0.00002 -0.00002 0.76161 D18 -1.34895 0.00000 0.00000 0.00002 0.00002 -1.34894 D19 2.88259 0.00000 0.00000 0.00006 0.00006 2.88264 D20 -1.34737 0.00000 0.00000 0.00011 0.00011 -1.34725 D21 2.82524 0.00000 0.00000 0.00015 0.00015 2.82539 D22 0.77359 0.00001 0.00000 0.00019 0.00019 0.77378 D23 2.89158 0.00000 0.00000 0.00014 0.00014 2.89173 D24 0.78101 0.00000 0.00000 0.00018 0.00018 0.78118 D25 -1.27064 0.00001 0.00000 0.00022 0.00022 -1.27042 D26 2.88218 0.00000 0.00000 0.00047 0.00047 2.88264 D27 -1.34935 0.00000 0.00000 0.00041 0.00041 -1.34894 D28 0.76120 0.00000 0.00000 0.00041 0.00041 0.76161 D29 -1.27100 0.00000 0.00000 0.00058 0.00058 -1.27042 D30 0.78066 0.00000 0.00000 0.00053 0.00053 0.78118 D31 2.89121 0.00000 0.00000 0.00052 0.00052 2.89173 D32 0.77318 0.00001 0.00000 0.00060 0.00060 0.77378 D33 2.82484 0.00000 0.00000 0.00055 0.00055 2.82539 D34 -1.34780 0.00000 0.00000 0.00055 0.00055 -1.34725 D35 -1.02784 0.00000 0.00000 -0.00013 -0.00013 -1.02797 D36 1.08412 0.00000 0.00000 -0.00003 -0.00003 1.08409 D37 3.13627 0.00000 0.00000 -0.00007 -0.00007 3.13620 D38 3.13632 0.00000 0.00000 -0.00012 -0.00012 3.13620 D39 -1.03491 0.00000 0.00000 -0.00002 -0.00002 -1.03493 D40 1.01724 0.00000 0.00000 -0.00006 -0.00006 1.01718 D41 1.08423 0.00000 0.00000 -0.00015 -0.00015 1.08409 D42 -3.08699 0.00000 0.00000 -0.00005 -0.00005 -3.08704 D43 -1.03484 0.00000 0.00000 -0.00009 -0.00009 -1.03493 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000955 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.853740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1012 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3367 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4834 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1012 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4835 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1246 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5171 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1228 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1228 -DE/DX = 0.0 ! ! R10 R(7,9) 1.517 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1246 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1208 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1217 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5144 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1217 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1208 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.233 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.4654 -DE/DX = 0.0 ! ! A3 A(3,1,5) 123.2964 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.231 -DE/DX = 0.0 ! ! A5 A(1,3,7) 123.3016 -DE/DX = 0.0 ! ! A6 A(4,3,7) 115.4622 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.5365 -DE/DX = 0.0 ! ! A8 A(1,5,12) 112.4806 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.6117 -DE/DX = 0.0 ! ! A10 A(6,5,12) 109.6017 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.0965 -DE/DX = 0.0 ! ! A12 A(12,5,16) 109.3653 -DE/DX = 0.0 ! ! A13 A(3,7,8) 109.6094 -DE/DX = 0.0 ! ! A14 A(3,7,9) 112.4851 -DE/DX = 0.0 ! ! A15 A(3,7,15) 108.5339 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.3693 -DE/DX = 0.0 ! ! A17 A(8,7,15) 107.0917 -DE/DX = 0.0 ! ! A18 A(9,7,15) 109.6024 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.5129 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.425 -DE/DX = 0.0 ! ! A21 A(7,9,12) 111.3752 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.4621 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7048 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2759 -DE/DX = 0.0 ! ! A25 A(5,12,9) 111.3747 -DE/DX = 0.0 ! ! A26 A(5,12,13) 109.4171 -DE/DX = 0.0 ! ! A27 A(5,12,14) 109.5165 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.2817 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.7023 -DE/DX = 0.0 ! ! A30 A(13,12,14) 107.4636 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.6684 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -179.8008 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.7969 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 1.0707 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -73.1509 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 165.4034 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 43.5054 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 106.0237 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) -15.422 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -137.32 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) -137.3017 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -15.3972 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) 106.0505 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 43.52 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 165.4245 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) -73.1278 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) 43.6378 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) -77.2894 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) 165.16 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) -77.1985 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) 161.8743 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 44.3237 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 165.6756 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 44.7483 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -72.8023 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 165.1365 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -77.3122 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) 43.6133 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -72.8229 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 44.7284 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 165.6539 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) 44.3 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) 161.8513 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) -77.2232 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -58.8908 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 62.1157 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 179.6952 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) 179.6978 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -59.2958 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 58.2838 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 62.122 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -176.8715 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -59.292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RAM1|ZDO|C6H10|YLL113|10-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||IRC_ PDT_opt||0,1|C,1.2706915425,-0.6389381899,-0.0428153472|H,2.2224543482 ,-1.1890988441,-0.1074696333|C,1.2461775852,0.6927680839,0.0694307019| H,2.1771642565,1.2794463321,0.1116204909|C,0.0459207931,-1.4733807662, -0.1079992311|H,-0.0874340338,-1.8305654638,-1.165948858|C,-0.00810222 5,1.4792194993,0.164117516|H,0.0716224146,2.3948340709,-0.4808986773|C ,-1.2280567589,0.6776269682,-0.2487252197|H,-2.156003252,1.2064374276, 0.0910113454|H,-1.2693112453,0.6107164964,-1.3676588132|C,-1.193876551 9,-0.7194732787,0.33472805|H,-1.2104098923,-0.6537965402,1.4543699391| H,-2.1086294221,-1.2839671644,0.0173735267|H,-0.1296833289,1.831858244 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SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 14:12:38 2015.