Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8504. 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 14-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_opt imization_mim_envelope.chk Default route: MaxDisk=10GB ---------------------------- # opt ram1 geom=connectivity ---------------------------- 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=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,116=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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23225 0.68876 -0.28738 H 1.82986 1.22795 -1.03943 C 1.23211 -0.68903 -0.2873 H 1.82961 -1.22842 -1.0393 C 0.32436 1.40538 0.50774 H 0.23915 2.49319 0.36927 C 0.32404 -1.40539 0.50784 H 0.23863 -2.4932 0.36947 C -1.45216 -0.70573 -0.236 H -1.35077 -1.2343 -1.19669 H -2.05076 -1.23419 0.52318 C -1.45206 0.70598 -0.23585 H -2.05046 1.23435 0.52356 H -1.3508 1.23474 -1.19644 H 0.09112 -1.05611 1.52748 H 0.09146 1.05624 1.52743 Add virtual bond connecting atoms C9 and C7 Dist= 3.87D+00. Add virtual bond connecting atoms C12 and C5 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1016 estimate D2E/DX2 ! ! R2 R(1,3) 1.3778 estimate D2E/DX2 ! ! R3 R(1,5) 1.4036 estimate D2E/DX2 ! ! R4 R(3,4) 1.1016 estimate D2E/DX2 ! ! R5 R(3,7) 1.4036 estimate D2E/DX2 ! ! R6 R(5,6) 1.0999 estimate D2E/DX2 ! ! R7 R(5,12) 2.0488 estimate D2E/DX2 ! ! R8 R(5,16) 1.1027 estimate D2E/DX2 ! ! R9 R(7,8) 1.0999 estimate D2E/DX2 ! ! R10 R(7,9) 2.0488 estimate D2E/DX2 ! ! R11 R(7,15) 1.1027 estimate D2E/DX2 ! ! R12 R(9,10) 1.1012 estimate D2E/DX2 ! ! R13 R(9,11) 1.1018 estimate D2E/DX2 ! ! R14 R(9,12) 1.4117 estimate D2E/DX2 ! ! R15 R(12,13) 1.1018 estimate D2E/DX2 ! ! R16 R(12,14) 1.1012 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3124 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1933 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.6953 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.3122 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.6959 estimate D2E/DX2 ! ! A6 A(4,3,7) 119.1925 estimate D2E/DX2 ! ! A7 A(1,5,6) 118.9309 estimate D2E/DX2 ! ! A8 A(1,5,12) 100.425 estimate D2E/DX2 ! ! A9 A(1,5,16) 119.9218 estimate D2E/DX2 ! ! A10 A(6,5,12) 102.9882 estimate D2E/DX2 ! ! A11 A(6,5,16) 114.4062 estimate D2E/DX2 ! ! A12 A(12,5,16) 92.5449 estimate D2E/DX2 ! ! A13 A(3,7,8) 118.93 estimate D2E/DX2 ! ! A14 A(3,7,9) 100.423 estimate D2E/DX2 ! ! A15 A(3,7,15) 119.9233 estimate D2E/DX2 ! ! A16 A(8,7,9) 102.988 estimate D2E/DX2 ! ! A17 A(8,7,15) 114.4061 estimate D2E/DX2 ! ! A18 A(9,7,15) 92.5464 estimate D2E/DX2 ! ! A19 A(7,9,10) 94.1859 estimate D2E/DX2 ! ! A20 A(7,9,11) 93.2703 estimate D2E/DX2 ! ! A21 A(7,9,12) 109.9617 estimate D2E/DX2 ! ! A22 A(10,9,11) 114.8936 estimate D2E/DX2 ! ! A23 A(10,9,12) 118.6914 estimate D2E/DX2 ! ! A24 A(11,9,12) 118.6593 estimate D2E/DX2 ! ! A25 A(5,12,9) 109.966 estimate D2E/DX2 ! ! A26 A(5,12,13) 93.2708 estimate D2E/DX2 ! ! A27 A(5,12,14) 94.1831 estimate D2E/DX2 ! ! A28 A(9,12,13) 118.6583 estimate D2E/DX2 ! ! A29 A(9,12,14) 118.6914 estimate D2E/DX2 ! ! A30 A(13,12,14) 114.8934 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -169.6781 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 169.6812 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 0.003 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.7187 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 110.5538 estimate D2E/DX2 ! ! D7 D(2,1,5,16) -150.3565 estimate D2E/DX2 ! ! D8 D(3,1,5,6) -170.4119 estimate D2E/DX2 ! ! D9 D(3,1,5,12) -59.1394 estimate D2E/DX2 ! ! D10 D(3,1,5,16) 39.9503 estimate D2E/DX2 ! ! D11 D(1,3,7,8) 170.4121 estimate D2E/DX2 ! ! D12 D(1,3,7,9) 59.1416 estimate D2E/DX2 ! ! D13 D(1,3,7,15) -39.949 estimate D2E/DX2 ! ! D14 D(4,3,7,8) 0.7216 estimate D2E/DX2 ! ! D15 D(4,3,7,9) -110.5489 estimate D2E/DX2 ! ! D16 D(4,3,7,15) 150.3605 estimate D2E/DX2 ! ! D17 D(1,5,12,9) 51.7424 estimate D2E/DX2 ! ! D18 D(1,5,12,13) 173.8728 estimate D2E/DX2 ! ! D19 D(1,5,12,14) -70.8547 estimate D2E/DX2 ! ! D20 D(6,5,12,9) 174.9193 estimate D2E/DX2 ! ! D21 D(6,5,12,13) -62.9503 estimate D2E/DX2 ! ! D22 D(6,5,12,14) 52.3222 estimate D2E/DX2 ! ! D23 D(16,5,12,9) -69.3131 estimate D2E/DX2 ! ! D24 D(16,5,12,13) 52.8173 estimate D2E/DX2 ! ! D25 D(16,5,12,14) 168.0898 estimate D2E/DX2 ! ! D26 D(3,7,9,10) 70.8338 estimate D2E/DX2 ! ! D27 D(3,7,9,11) -173.8933 estimate D2E/DX2 ! ! D28 D(3,7,9,12) -51.7633 estimate D2E/DX2 ! ! D29 D(8,7,9,10) -52.3412 estimate D2E/DX2 ! ! D30 D(8,7,9,11) 62.9316 estimate D2E/DX2 ! ! D31 D(8,7,9,12) -174.9384 estimate D2E/DX2 ! ! D32 D(15,7,9,10) -168.1091 estimate D2E/DX2 ! ! D33 D(15,7,9,11) -52.8363 estimate D2E/DX2 ! ! D34 D(15,7,9,12) 69.2937 estimate D2E/DX2 ! ! D35 D(7,9,12,5) 0.0127 estimate D2E/DX2 ! ! D36 D(7,9,12,13) -105.5169 estimate D2E/DX2 ! ! D37 D(7,9,12,14) 106.7091 estimate D2E/DX2 ! ! D38 D(10,9,12,5) -106.6843 estimate D2E/DX2 ! ! D39 D(10,9,12,13) 147.786 estimate D2E/DX2 ! ! D40 D(10,9,12,14) 0.0121 estimate D2E/DX2 ! ! D41 D(11,9,12,5) 105.5392 estimate D2E/DX2 ! ! D42 D(11,9,12,13) 0.0096 estimate D2E/DX2 ! ! D43 D(11,9,12,14) -147.7644 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232249 0.688758 -0.287379 2 1 0 1.829859 1.227948 -1.039430 3 6 0 1.232106 -0.689029 -0.287303 4 1 0 1.829608 -1.228424 -1.039296 5 6 0 0.324361 1.405382 0.507737 6 1 0 0.239150 2.493193 0.369266 7 6 0 0.324035 -1.405387 0.507839 8 1 0 0.238627 -2.493195 0.369466 9 6 0 -1.452161 -0.705730 -0.235999 10 1 0 -1.350765 -1.234299 -1.196689 11 1 0 -2.050755 -1.234189 0.523180 12 6 0 -1.452062 0.705984 -0.235845 13 1 0 -2.050463 1.234346 0.523560 14 1 0 -1.350795 1.234744 -1.196435 15 1 0 0.091120 -1.056107 1.527484 16 1 0 0.091463 1.056243 1.527434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101564 0.000000 3 C 1.377787 2.144249 0.000000 4 H 2.144249 2.456372 1.101567 0.000000 5 C 1.403574 2.166041 2.417157 3.405292 0.000000 6 H 2.161808 2.472979 3.397585 4.285328 1.099894 7 C 2.417161 3.405290 1.403571 2.166032 2.810769 8 H 3.397581 4.285314 2.161796 2.472949 3.901970 9 C 3.025441 3.893105 2.684809 3.418845 2.857616 10 H 3.346185 4.025389 2.792047 3.184271 3.560763 11 H 3.890096 4.854177 3.425092 4.183131 3.550880 12 C 2.684861 3.418947 3.025470 3.893177 2.048841 13 H 3.425126 4.183285 3.890004 4.854143 2.381028 14 H 2.792239 3.184534 3.346461 4.025774 2.395719 15 H 2.764138 3.850866 2.174867 3.104898 2.674549 16 H 2.174853 3.104882 2.764111 3.850838 1.102688 6 7 8 9 10 6 H 0.000000 7 C 3.901965 0.000000 8 H 4.986388 1.099894 0.000000 9 C 3.668785 2.048826 2.533847 0.000000 10 H 4.344449 2.395755 2.561997 1.101177 0.000000 11 H 4.377297 2.381002 2.617249 1.101788 1.856862 12 C 2.533865 2.857529 3.668730 1.411714 2.167529 13 H 2.617409 3.550588 4.377013 2.167669 3.089181 14 H 2.561843 3.560884 4.344633 2.167522 2.469043 15 H 3.736430 1.102688 1.851482 2.369463 3.087378 16 H 1.851483 2.674563 3.736450 2.932068 3.840241 11 12 13 14 15 11 H 0.000000 12 C 2.167677 0.000000 13 H 2.468535 1.101792 0.000000 14 H 3.089118 1.101170 1.856857 0.000000 15 H 2.372334 2.931843 3.292479 3.840163 0.000000 16 H 3.292978 2.369452 2.372200 3.087302 2.112350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261513 0.688741 -0.280430 2 1 0 1.865624 1.227926 -1.027272 3 6 0 1.261353 -0.689046 -0.280358 4 1 0 1.865343 -1.228446 -1.027146 5 6 0 0.346776 1.405374 0.506790 6 1 0 0.262782 2.493186 0.367589 7 6 0 0.346416 -1.405395 0.506882 8 1 0 0.262198 -2.493202 0.367771 9 6 0 -1.423258 -0.705715 -0.252320 10 1 0 -1.313546 -1.234283 -1.212096 11 1 0 -2.028415 -1.234169 0.501642 12 6 0 -1.423144 0.705999 -0.252161 13 1 0 -2.028098 1.234366 0.502030 14 1 0 -1.313549 1.234760 -1.211836 15 1 0 0.104677 -1.056115 1.524471 16 1 0 0.105046 1.056235 1.524429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027229 3.9267832 2.4854584 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3850686708 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) = 0.106941368681 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36496 -1.16193 -1.09819 -0.89435 -0.81142 Alpha occ. eigenvalues -- -0.68177 -0.61692 -0.58312 -0.52549 -0.50699 Alpha occ. eigenvalues -- -0.49283 -0.47338 -0.45657 -0.43930 -0.42441 Alpha occ. eigenvalues -- -0.33029 -0.32476 Alpha virt. eigenvalues -- 0.03208 0.03265 0.11090 0.15400 0.15565 Alpha virt. eigenvalues -- 0.16304 0.16510 0.16932 0.17045 0.18633 Alpha virt. eigenvalues -- 0.18676 0.19081 0.19997 0.20244 0.20270 Alpha virt. eigenvalues -- 0.21908 0.22273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165900 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165900 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878600 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900871 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 4.163926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900873 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.199395 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896911 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.899902 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199402 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 0.899910 0.000000 0.000000 0.000000 14 H 0.000000 0.896910 0.000000 0.000000 15 H 0.000000 0.000000 0.894487 0.000000 16 H 0.000000 0.000000 0.000000 0.894488 Mulliken charges: 1 1 C -0.165900 2 H 0.121402 3 C -0.165900 4 H 0.121400 5 C -0.163927 6 H 0.099129 7 C -0.163926 8 H 0.099127 9 C -0.199395 10 H 0.103089 11 H 0.100098 12 C -0.199402 13 H 0.100090 14 H 0.103090 15 H 0.105513 16 H 0.105512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044499 3 C -0.044500 5 C 0.040714 7 C 0.040714 9 C 0.003792 12 C 0.003778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5960 Y= 0.0000 Z= 0.0739 Tot= 0.6006 N-N= 1.423850686708D+02 E-N=-2.407830100198D+02 KE=-2.139985559838D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002947036 -0.006826840 -0.004028644 2 1 0.000999123 0.000372209 0.001186286 3 6 0.002950040 0.006827265 -0.004034850 4 1 0.000999420 -0.000371521 0.001187299 5 6 -0.028484651 -0.007553352 -0.006772444 6 1 -0.000407866 -0.000413638 -0.000303252 7 6 -0.028485315 0.007554094 -0.006775101 8 1 -0.000407675 0.000412569 -0.000302445 9 6 0.025844948 -0.013242569 0.010688251 10 1 -0.001642370 0.000802648 -0.000170699 11 1 -0.001386843 0.000823591 -0.001072504 12 6 0.025839676 0.013239066 0.010686795 13 1 -0.001386757 -0.000823915 -0.001074861 14 1 -0.001639878 -0.000799867 -0.000174711 15 1 0.002130860 -0.000871484 0.000480102 16 1 0.002130250 0.000871744 0.000480778 ------------------------------------------------------------------- Cartesian Forces: Max 0.028485315 RMS 0.009034391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026088168 RMS 0.004093732 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00853 0.01389 0.02171 0.02223 0.02384 Eigenvalues --- 0.03775 0.04619 0.04665 0.05014 0.05355 Eigenvalues --- 0.05595 0.06340 0.06956 0.07565 0.07758 Eigenvalues --- 0.07974 0.08104 0.08606 0.08699 0.08793 Eigenvalues --- 0.08838 0.10345 0.11416 0.15684 0.15821 Eigenvalues --- 0.19819 0.20037 0.21134 0.33387 0.33387 Eigenvalues --- 0.33485 0.33485 0.33509 0.33510 0.33552 Eigenvalues --- 0.33553 0.33694 0.33694 0.40420 0.41442 Eigenvalues --- 0.44645 0.48236 RFO step: Lambda=-1.51274714D-02 EMin= 8.52992395D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.03719768 RMS(Int)= 0.00161991 Iteration 2 RMS(Cart)= 0.00219942 RMS(Int)= 0.00013416 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08166 -0.00009 0.00000 -0.00019 -0.00019 2.08147 R2 2.60364 -0.00511 0.00000 -0.00822 -0.00853 2.59511 R3 2.65237 0.00485 0.00000 0.00777 0.00761 2.65998 R4 2.08166 -0.00009 0.00000 -0.00019 -0.00019 2.08147 R5 2.65237 0.00485 0.00000 0.00777 0.00762 2.65998 R6 2.07850 -0.00034 0.00000 -0.00074 -0.00074 2.07776 R7 3.87175 -0.02609 0.00000 -0.21050 -0.21039 3.66136 R8 2.08378 -0.00028 0.00000 -0.00062 -0.00062 2.08316 R9 2.07850 -0.00034 0.00000 -0.00074 -0.00074 2.07776 R10 3.87172 -0.02609 0.00000 -0.21050 -0.21039 3.66133 R11 2.08378 -0.00028 0.00000 -0.00062 -0.00062 2.08316 R12 2.08092 -0.00039 0.00000 -0.00085 -0.00085 2.08007 R13 2.08208 -0.00038 0.00000 -0.00084 -0.00084 2.08124 R14 2.66775 0.00318 0.00000 0.00597 0.00628 2.67403 R15 2.08209 -0.00038 0.00000 -0.00084 -0.00084 2.08124 R16 2.08091 -0.00038 0.00000 -0.00084 -0.00084 2.08007 A1 2.08239 0.00075 0.00000 0.00558 0.00571 2.08810 A2 2.08031 0.00038 0.00000 0.00358 0.00374 2.08405 A3 2.10653 -0.00117 0.00000 -0.00895 -0.00926 2.09727 A4 2.08239 0.00075 0.00000 0.00558 0.00571 2.08810 A5 2.10654 -0.00118 0.00000 -0.00896 -0.00927 2.09727 A6 2.08030 0.00038 0.00000 0.00359 0.00375 2.08405 A7 2.07574 -0.00033 0.00000 -0.00095 -0.00103 2.07471 A8 1.75275 0.00005 0.00000 0.00207 0.00196 1.75470 A9 2.09303 -0.00013 0.00000 -0.00354 -0.00349 2.08954 A10 1.79748 0.00024 0.00000 0.00034 0.00050 1.79798 A11 1.99677 -0.00007 0.00000 -0.00114 -0.00117 1.99559 A12 1.61521 0.00078 0.00000 0.00875 0.00868 1.62390 A13 2.07572 -0.00033 0.00000 -0.00094 -0.00102 2.07471 A14 1.75271 0.00005 0.00000 0.00206 0.00195 1.75466 A15 2.09306 -0.00013 0.00000 -0.00355 -0.00350 2.08956 A16 1.79748 0.00024 0.00000 0.00035 0.00050 1.79798 A17 1.99676 -0.00007 0.00000 -0.00114 -0.00117 1.99559 A18 1.61524 0.00078 0.00000 0.00875 0.00868 1.62392 A19 1.64385 0.00035 0.00000 0.00580 0.00566 1.64952 A20 1.62787 0.00050 0.00000 0.00629 0.00617 1.63405 A21 1.91919 0.00126 0.00000 0.01329 0.01372 1.93291 A22 2.00527 0.00023 0.00000 -0.00206 -0.00214 2.00313 A23 2.07156 -0.00025 0.00000 -0.00527 -0.00538 2.06617 A24 2.07100 -0.00110 0.00000 -0.00650 -0.00675 2.06424 A25 1.91927 0.00125 0.00000 0.01327 0.01370 1.93297 A26 1.62788 0.00050 0.00000 0.00629 0.00618 1.63406 A27 1.64381 0.00035 0.00000 0.00580 0.00566 1.64947 A28 2.07098 -0.00109 0.00000 -0.00649 -0.00675 2.06423 A29 2.07156 -0.00025 0.00000 -0.00527 -0.00538 2.06618 A30 2.00527 0.00023 0.00000 -0.00206 -0.00214 2.00313 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -2.96144 0.00027 0.00000 -0.00172 -0.00160 -2.96304 D3 2.96150 -0.00027 0.00000 0.00172 0.00159 2.96309 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 -0.01254 0.00058 0.00000 0.01427 0.01430 0.00176 D6 1.92953 0.00076 0.00000 0.01567 0.01578 1.94531 D7 -2.62422 0.00168 0.00000 0.02633 0.02630 -2.59792 D8 -2.97425 0.00081 0.00000 0.01236 0.01251 -2.96174 D9 -1.03218 0.00100 0.00000 0.01375 0.01399 -1.01819 D10 0.69726 0.00192 0.00000 0.02441 0.02451 0.72177 D11 2.97425 -0.00081 0.00000 -0.01235 -0.01250 2.96175 D12 1.03222 -0.00100 0.00000 -0.01375 -0.01399 1.01823 D13 -0.69724 -0.00192 0.00000 -0.02440 -0.02450 -0.72174 D14 0.01259 -0.00058 0.00000 -0.01428 -0.01430 -0.00171 D15 -1.92944 -0.00076 0.00000 -0.01568 -0.01579 -1.94523 D16 2.62429 -0.00168 0.00000 -0.02633 -0.02630 2.59798 D17 0.90307 0.00071 0.00000 0.00245 0.00260 0.90568 D18 3.03465 0.00010 0.00000 0.00213 0.00222 3.03688 D19 -1.23665 0.00042 0.00000 0.00130 0.00134 -1.23531 D20 3.05292 0.00046 0.00000 0.00236 0.00244 3.05536 D21 -1.09869 -0.00015 0.00000 0.00203 0.00206 -1.09663 D22 0.91319 0.00017 0.00000 0.00120 0.00118 0.91438 D23 -1.20974 0.00064 0.00000 0.00365 0.00374 -1.20600 D24 0.92184 0.00003 0.00000 0.00333 0.00336 0.92519 D25 2.93372 0.00036 0.00000 0.00249 0.00248 2.93620 D26 1.23628 -0.00042 0.00000 -0.00127 -0.00132 1.23496 D27 -3.03501 -0.00010 0.00000 -0.00211 -0.00220 -3.03721 D28 -0.90344 -0.00071 0.00000 -0.00243 -0.00258 -0.90602 D29 -0.91353 -0.00017 0.00000 -0.00119 -0.00117 -0.91470 D30 1.09836 0.00015 0.00000 -0.00202 -0.00205 1.09631 D31 -3.05325 -0.00046 0.00000 -0.00235 -0.00243 -3.05568 D32 -2.93406 -0.00036 0.00000 -0.00248 -0.00247 -2.93653 D33 -0.92217 -0.00003 0.00000 -0.00332 -0.00335 -0.92552 D34 1.20940 -0.00064 0.00000 -0.00364 -0.00373 1.20567 D35 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D36 -1.84162 -0.00088 0.00000 -0.01334 -0.01331 -1.85493 D37 1.86243 0.00116 0.00000 0.01348 0.01354 1.87596 D38 -1.86199 -0.00116 0.00000 -0.01351 -0.01356 -1.87555 D39 2.57935 -0.00204 0.00000 -0.02684 -0.02687 2.55249 D40 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D41 1.84201 0.00088 0.00000 0.01334 0.01331 1.85531 D42 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D43 -2.57897 0.00204 0.00000 0.02682 0.02685 -2.55213 Item Value Threshold Converged? Maximum Force 0.026088 0.000450 NO RMS Force 0.004094 0.000300 NO Maximum Displacement 0.123765 0.001800 NO RMS Displacement 0.039342 0.001200 NO Predicted change in Energy=-7.896009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206668 0.686501 -0.298820 2 1 0 1.811765 1.231123 -1.040757 3 6 0 1.206528 -0.686772 -0.298756 4 1 0 1.811521 -1.231587 -1.040637 5 6 0 0.282357 1.393935 0.492717 6 1 0 0.183350 2.479732 0.350786 7 6 0 0.282040 -1.393943 0.492809 8 1 0 0.182832 -2.479736 0.350980 9 6 0 -1.386667 -0.707394 -0.212845 10 1 0 -1.294725 -1.230549 -1.176926 11 1 0 -1.999915 -1.229094 0.538630 12 6 0 -1.386571 0.707643 -0.212704 13 1 0 -1.999628 1.229263 0.538983 14 1 0 -1.294744 1.230980 -1.176696 15 1 0 0.060222 -1.047200 1.515433 16 1 0 0.060545 1.047336 1.515393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101465 0.000000 3 C 1.373273 2.143641 0.000000 4 H 2.143642 2.462710 1.101466 0.000000 5 C 1.407603 2.171898 2.410365 3.403363 0.000000 6 H 2.164450 2.479345 3.390508 4.284960 1.099501 7 C 2.410366 3.403360 1.407603 2.171895 2.787878 8 H 3.390508 4.284954 2.164448 2.479335 3.877541 9 C 2.945459 3.830569 2.594700 3.344910 2.774715 10 H 3.271563 3.965937 2.706131 3.109234 3.487522 11 H 3.827925 4.803753 3.358066 4.125667 3.477234 12 C 2.594755 3.345005 2.945498 3.830649 1.937508 13 H 3.358101 4.125809 3.827850 4.803732 2.288387 14 H 2.706323 3.109482 3.271836 3.966312 2.302334 15 H 2.758908 3.846136 2.176053 3.103955 2.656018 16 H 2.176045 3.103941 2.758903 3.846127 1.102359 6 7 8 9 10 6 H 0.000000 7 C 3.877534 0.000000 8 H 4.959468 1.099502 0.000000 9 C 3.597277 1.937493 2.433603 0.000000 10 H 4.276072 2.302368 2.465388 1.100726 0.000000 11 H 4.307821 2.288360 2.522638 1.101344 1.854839 12 C 2.433613 2.774649 3.597242 1.415037 2.166737 13 H 2.522793 3.476975 4.307570 2.166012 3.080895 14 H 2.465227 3.487652 4.276265 2.166738 2.461529 15 H 3.716290 1.102358 1.850174 2.279452 3.019652 16 H 1.850175 2.656047 3.716323 2.856625 3.778108 11 12 13 14 15 11 H 0.000000 12 C 2.166021 0.000000 13 H 2.458358 1.101346 0.000000 14 H 3.080840 1.100724 1.854837 0.000000 15 H 2.287225 2.856421 3.221603 3.778042 0.000000 16 H 3.222064 2.279442 2.287091 3.019582 2.094536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244476 0.686340 -0.255451 2 1 0 1.877119 1.230881 -0.974104 3 6 0 1.244158 -0.686933 -0.255391 4 1 0 1.876556 -1.231829 -0.973992 5 6 0 0.291138 1.393896 0.500762 6 1 0 0.197678 2.479705 0.355206 7 6 0 0.290462 -1.393982 0.500844 8 1 0 0.196519 -2.479763 0.355384 9 6 0 -1.350437 -0.707224 -0.267073 10 1 0 -1.222366 -1.230396 -1.227014 11 1 0 -1.991581 -1.228842 0.460805 12 6 0 -1.350165 0.707813 -0.266930 13 1 0 -1.990994 1.229516 0.461167 14 1 0 -1.222079 1.231134 -1.226787 15 1 0 0.030383 -1.047205 1.514401 16 1 0 0.030974 1.047331 1.514371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4641668 4.1898146 2.5935684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7198476378 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000002 0.012958 0.000058 Ang= 1.48 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) = 0.932471090092E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0043 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 0.016180381 -0.020856418 -0.011714698 2 1 0.001654383 0.000579723 0.002241467 3 6 0.016186296 0.020852628 -0.011718267 4 1 0.001654096 -0.000579421 0.002242054 5 6 -0.054155095 -0.009826281 -0.007283013 6 1 0.002164603 0.001593913 0.000676328 7 6 -0.054153800 0.009833041 -0.007289469 8 1 0.002164702 -0.001594067 0.000676902 9 6 0.041521868 -0.039989128 0.017070695 10 1 -0.006954229 0.001308806 -0.004152422 11 1 -0.008163753 0.001192921 -0.002094748 12 6 0.041524803 0.039983537 0.017066220 13 1 -0.008163229 -0.001191281 -0.002094431 14 1 -0.006954832 -0.001307393 -0.004152890 15 1 0.007746323 -0.002575215 0.005263460 16 1 0.007747483 0.002574635 0.005262813 ------------------------------------------------------------------- Cartesian Forces: Max 0.054155095 RMS 0.018005589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031227425 RMS 0.006837674 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-02 DEPred=-7.90D-03 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3128D-01 Trust test= 1.73D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17746 0.00884 0.01355 0.02197 0.02223 Eigenvalues --- 0.02372 0.02375 0.03779 0.04669 0.04765 Eigenvalues --- 0.05291 0.05315 0.06307 0.06922 0.06987 Eigenvalues --- 0.07805 0.07961 0.08363 0.08559 0.08745 Eigenvalues --- 0.08863 0.10405 0.11487 0.15682 0.15818 Eigenvalues --- 0.19783 0.19977 0.20374 0.24524 0.33387 Eigenvalues --- 0.33421 0.33485 0.33509 0.33510 0.33522 Eigenvalues --- 0.33553 0.33671 0.33694 0.34352 0.40898 Eigenvalues --- 0.41279 0.47881 RFO step: Lambda=-1.94905912D-01 EMin=-1.77460031D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.03943942 RMS(Int)= 0.00517791 Iteration 2 RMS(Cart)= 0.00549259 RMS(Int)= 0.00164599 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00164598 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00164598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08147 -0.00031 0.00000 -0.00273 -0.00273 2.07874 R2 2.59511 -0.01311 0.00000 -0.08171 -0.08041 2.51470 R3 2.65998 0.02064 0.00000 0.15301 0.15364 2.81362 R4 2.08147 -0.00031 0.00000 -0.00273 -0.00273 2.07874 R5 2.65998 0.02064 0.00000 0.15299 0.15362 2.81361 R6 2.07776 0.00129 0.00000 0.01656 0.01656 2.09432 R7 3.66136 -0.03123 0.00000 -0.22954 -0.22998 3.43137 R8 2.08316 0.00251 0.00000 0.02943 0.02943 2.11259 R9 2.07776 0.00129 0.00000 0.01655 0.01655 2.09431 R10 3.66133 -0.03123 0.00000 -0.22955 -0.23000 3.43134 R11 2.08316 0.00251 0.00000 0.02944 0.02944 2.11259 R12 2.08007 0.00243 0.00000 0.02932 0.02932 2.10939 R13 2.08124 0.00255 0.00000 0.03056 0.03056 2.11180 R14 2.67403 0.02466 0.00000 0.20747 0.20617 2.88020 R15 2.08124 0.00255 0.00000 0.03057 0.03057 2.11181 R16 2.08007 0.00244 0.00000 0.02929 0.02929 2.10936 A1 2.08810 0.00127 0.00000 0.01341 0.01331 2.10141 A2 2.08405 0.00057 0.00000 0.00722 0.00699 2.09105 A3 2.09727 -0.00190 0.00000 -0.02174 -0.02133 2.07594 A4 2.08810 0.00127 0.00000 0.01342 0.01331 2.10141 A5 2.09727 -0.00190 0.00000 -0.02175 -0.02133 2.07594 A6 2.08405 0.00057 0.00000 0.00722 0.00699 2.09104 A7 2.07471 -0.00179 0.00000 -0.02874 -0.03093 2.04378 A8 1.75470 0.00314 0.00000 0.04651 0.04721 1.80191 A9 2.08954 -0.00197 0.00000 -0.03463 -0.03972 2.04983 A10 1.79798 0.00078 0.00000 0.02410 0.02416 1.82214 A11 1.99559 -0.00034 0.00000 -0.01002 -0.01412 1.98147 A12 1.62390 0.00400 0.00000 0.07121 0.07254 1.69644 A13 2.07471 -0.00179 0.00000 -0.02874 -0.03093 2.04377 A14 1.75466 0.00314 0.00000 0.04652 0.04721 1.80187 A15 2.08956 -0.00197 0.00000 -0.03462 -0.03971 2.04985 A16 1.79798 0.00078 0.00000 0.02410 0.02416 1.82214 A17 1.99559 -0.00034 0.00000 -0.01002 -0.01412 1.98147 A18 1.62392 0.00400 0.00000 0.07121 0.07253 1.69645 A19 1.64952 0.00405 0.00000 0.06855 0.06933 1.71885 A20 1.63405 0.00434 0.00000 0.07158 0.07233 1.70638 A21 1.93291 -0.00053 0.00000 -0.01063 -0.01145 1.92147 A22 2.00313 0.00019 0.00000 -0.00295 -0.00894 1.99420 A23 2.06617 -0.00179 0.00000 -0.03127 -0.03309 2.03308 A24 2.06424 -0.00262 0.00000 -0.03588 -0.03661 2.02764 A25 1.93297 -0.00053 0.00000 -0.01063 -0.01145 1.92152 A26 1.63406 0.00434 0.00000 0.07157 0.07232 1.70638 A27 1.64947 0.00405 0.00000 0.06857 0.06935 1.71882 A28 2.06423 -0.00262 0.00000 -0.03588 -0.03660 2.02762 A29 2.06618 -0.00179 0.00000 -0.03128 -0.03310 2.03308 A30 2.00313 0.00019 0.00000 -0.00295 -0.00893 1.99419 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.96304 0.00033 0.00000 0.00635 0.00576 -2.95728 D3 2.96309 -0.00033 0.00000 -0.00634 -0.00575 2.95733 D4 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D5 0.00176 -0.00182 0.00000 -0.04314 -0.04187 -0.04011 D6 1.94531 0.00047 0.00000 0.00513 0.00501 1.95032 D7 -2.59792 0.00657 0.00000 0.10813 0.10642 -2.49150 D8 -2.96174 -0.00157 0.00000 -0.03746 -0.03682 -2.99856 D9 -1.01819 0.00072 0.00000 0.01081 0.01006 -1.00813 D10 0.72177 0.00683 0.00000 0.11382 0.11147 0.83324 D11 2.96175 0.00157 0.00000 0.03746 0.03682 2.99857 D12 1.01823 -0.00072 0.00000 -0.01081 -0.01006 1.00817 D13 -0.72174 -0.00682 0.00000 -0.11381 -0.11146 -0.83320 D14 -0.00171 0.00182 0.00000 0.04315 0.04188 0.04017 D15 -1.94523 -0.00047 0.00000 -0.00512 -0.00500 -1.95024 D16 2.59798 -0.00657 0.00000 -0.10812 -0.10641 2.49158 D17 0.90568 0.00059 0.00000 0.00248 0.00199 0.90767 D18 3.03688 -0.00039 0.00000 -0.00595 -0.00692 3.02996 D19 -1.23531 0.00074 0.00000 0.00680 0.00802 -1.22728 D20 3.05536 0.00017 0.00000 -0.00141 -0.00218 3.05318 D21 -1.09663 -0.00081 0.00000 -0.00984 -0.01109 -1.10772 D22 0.91438 0.00033 0.00000 0.00290 0.00385 0.91822 D23 -1.20600 0.00108 0.00000 0.01241 0.01119 -1.19482 D24 0.92519 0.00010 0.00000 0.00397 0.00228 0.92747 D25 2.93620 0.00124 0.00000 0.01672 0.01722 2.95342 D26 1.23496 -0.00074 0.00000 -0.00679 -0.00802 1.22695 D27 -3.03721 0.00039 0.00000 0.00596 0.00692 -3.03029 D28 -0.90602 -0.00058 0.00000 -0.00248 -0.00199 -0.90801 D29 -0.91470 -0.00033 0.00000 -0.00289 -0.00384 -0.91854 D30 1.09631 0.00081 0.00000 0.00985 0.01110 1.10741 D31 -3.05568 -0.00017 0.00000 0.00142 0.00219 -3.05349 D32 -2.93653 -0.00124 0.00000 -0.01671 -0.01721 -2.95373 D33 -0.92552 -0.00010 0.00000 -0.00396 -0.00227 -0.92778 D34 1.20567 -0.00108 0.00000 -0.01240 -0.01118 1.19449 D35 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D36 -1.85493 -0.00367 0.00000 -0.06343 -0.06278 -1.91771 D37 1.87596 0.00377 0.00000 0.06207 0.06092 1.93688 D38 -1.87555 -0.00377 0.00000 -0.06206 -0.06090 -1.93646 D39 2.55249 -0.00743 0.00000 -0.12548 -0.12368 2.42880 D40 0.00019 0.00000 0.00000 0.00001 0.00001 0.00021 D41 1.85531 0.00367 0.00000 0.06343 0.06279 1.91810 D42 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D43 -2.55213 0.00743 0.00000 0.12550 0.12371 -2.42842 Item Value Threshold Converged? Maximum Force 0.031227 0.000450 NO RMS Force 0.006838 0.000300 NO Maximum Displacement 0.115654 0.001800 NO RMS Displacement 0.039274 0.001200 NO Predicted change in Energy=-6.727759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243347 0.665220 -0.329250 2 1 0 1.867400 1.221802 -1.043969 3 6 0 1.243213 -0.665504 -0.329187 4 1 0 1.867158 -1.222284 -1.043848 5 6 0 0.221155 1.385895 0.478580 6 1 0 0.158205 2.484772 0.349114 7 6 0 0.220840 -1.385889 0.478657 8 1 0 0.157686 -2.484763 0.349300 9 6 0 -1.349546 -0.761947 -0.185915 10 1 0 -1.315135 -1.259693 -1.184441 11 1 0 -2.031333 -1.254924 0.549601 12 6 0 -1.349443 0.762189 -0.185770 13 1 0 -2.031041 1.255108 0.549969 14 1 0 -1.315169 1.260108 -1.184197 15 1 0 0.068951 -1.051331 1.534490 16 1 0 0.069291 1.051477 1.534457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100022 0.000000 3 C 1.330724 2.112450 0.000000 4 H 2.112453 2.444086 1.100023 0.000000 5 C 1.488905 2.248378 2.430088 3.439434 0.000000 6 H 2.224518 2.541087 3.400231 4.313134 1.108266 7 C 2.430079 3.439419 1.488897 2.248366 2.771785 8 H 3.400218 4.313113 2.224504 2.541064 3.873336 9 C 2.963182 3.875598 2.598505 3.360825 2.742605 10 H 3.313981 4.038079 2.762185 3.185617 3.482092 11 H 3.896519 4.886078 3.441270 4.211695 3.471696 12 C 2.598567 3.360927 2.963231 3.875687 1.815805 13 H 3.441309 4.211839 3.896460 4.886069 2.257120 14 H 2.762396 3.185887 3.314263 4.038461 2.267365 15 H 2.792719 3.879433 2.236301 3.148110 2.660485 16 H 2.236293 3.148093 2.792720 3.879429 1.117934 6 7 8 9 10 6 H 0.000000 7 C 3.873335 0.000000 8 H 4.969534 1.108262 0.000000 9 C 3.619496 1.815785 2.350808 0.000000 10 H 4.306220 2.267387 2.454050 1.116239 0.000000 11 H 4.338156 2.257093 2.518815 1.117517 1.876131 12 C 2.350828 2.742535 3.619452 1.524136 2.255333 13 H 2.518970 3.471444 4.337905 2.252658 3.137661 14 H 2.453910 3.482199 4.306387 2.255316 2.519800 15 H 3.730563 1.117937 1.862062 2.248482 3.058054 16 H 1.862064 2.660533 3.730603 2.874245 3.827603 11 12 13 14 15 11 H 0.000000 12 C 2.252663 0.000000 13 H 2.510031 1.117522 0.000000 14 H 3.137568 1.116223 1.876121 0.000000 15 H 2.328658 2.874020 3.270918 3.827505 0.000000 16 H 3.271398 2.248483 2.328535 3.057996 2.102807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288628 0.665252 -0.234155 2 1 0 1.963740 1.221845 -0.900847 3 6 0 1.288527 -0.665472 -0.234086 4 1 0 1.963557 -1.222241 -0.900714 5 6 0 0.209554 1.385906 0.495978 6 1 0 0.156304 2.484779 0.362203 7 6 0 0.209312 -1.385879 0.496065 8 1 0 0.155912 -2.484755 0.362411 9 6 0 -1.307731 -0.761988 -0.282664 10 1 0 -1.199664 -1.259743 -1.275917 11 1 0 -2.041956 -1.254978 0.400505 12 6 0 -1.307681 0.762148 -0.282530 13 1 0 -2.041762 1.255054 0.400862 14 1 0 -1.199787 1.260057 -1.275706 15 1 0 -0.020140 -1.051314 1.537795 16 1 0 -0.019857 1.051493 1.537762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4303145 4.1969033 2.5813838 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1498654206 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.000006 0.016168 -0.000078 Ang= 1.85 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) = 0.656936429043E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0031 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 -0.019908307 0.031447715 0.013284209 2 1 0.000857406 0.004432695 0.005854438 3 6 -0.019911942 -0.031438280 0.013281818 4 1 0.000856483 -0.004431377 0.005854675 5 6 -0.049096353 -0.038342439 -0.035051009 6 1 0.004578538 -0.004481437 0.000493871 7 6 -0.049091550 0.038345202 -0.035056300 8 1 0.004579766 0.004476630 0.000494187 9 6 0.063140371 0.003927638 0.025120015 10 1 -0.008999893 0.009518563 0.004713634 11 1 -0.002951988 0.009148423 -0.010170810 12 6 0.063137783 -0.003939536 0.025108318 13 1 -0.002951394 -0.009146629 -0.010173176 14 1 -0.009000491 -0.009514054 0.004704197 15 1 0.012380500 -0.005432224 -0.004229151 16 1 0.012381070 0.005429110 -0.004228916 ------------------------------------------------------------------- Cartesian Forces: Max 0.063140371 RMS 0.022351043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057303516 RMS 0.011858595 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.76D-02 DEPred=-6.73D-02 R= 4.10D-01 Trust test= 4.10D-01 RLast= 5.98D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00918 0.01366 0.02201 0.02218 Eigenvalues --- 0.02347 0.03752 0.04625 0.05101 0.05219 Eigenvalues --- 0.05479 0.05821 0.06445 0.06792 0.07247 Eigenvalues --- 0.07614 0.07914 0.08233 0.08457 0.08853 Eigenvalues --- 0.08888 0.10804 0.11695 0.15635 0.15847 Eigenvalues --- 0.19547 0.20035 0.21536 0.33387 0.33412 Eigenvalues --- 0.33485 0.33502 0.33510 0.33519 0.33553 Eigenvalues --- 0.33669 0.33694 0.34087 0.40543 0.41035 Eigenvalues --- 0.47656 0.91140 RFO step: Lambda=-6.44753056D-02 EMin= 5.79552415D-03 Quartic linear search produced a step of 0.61124. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.03213010 RMS(Int)= 0.04332275 Iteration 2 RMS(Cart)= 0.04166858 RMS(Int)= 0.01295475 Iteration 3 RMS(Cart)= 0.01744318 RMS(Int)= 0.00229706 Iteration 4 RMS(Cart)= 0.00004324 RMS(Int)= 0.00229677 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00229677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07874 -0.00107 -0.00167 -0.00209 -0.00376 2.07498 R2 2.51470 0.01548 -0.04915 -0.02505 -0.07257 2.44213 R3 2.81362 -0.03334 0.09391 0.03058 0.12523 2.93886 R4 2.07874 -0.00107 -0.00167 -0.00209 -0.00376 2.07498 R5 2.81361 -0.03333 0.09390 0.03059 0.12523 2.93884 R6 2.09432 -0.00476 0.01012 -0.00153 0.00860 2.10292 R7 3.43137 -0.05730 -0.14058 -0.34964 -0.49079 2.94058 R8 2.11259 -0.00730 0.01799 -0.00067 0.01732 2.12991 R9 2.09431 -0.00476 0.01012 -0.00152 0.00860 2.10291 R10 3.43134 -0.05730 -0.14058 -0.34964 -0.49080 2.94054 R11 2.11259 -0.00730 0.01799 -0.00068 0.01732 2.12991 R12 2.10939 -0.00874 0.01792 -0.00245 0.01547 2.12485 R13 2.11180 -0.00893 0.01868 -0.00233 0.01635 2.12816 R14 2.88020 -0.03960 0.12602 0.03704 0.16143 3.04163 R15 2.11181 -0.00893 0.01869 -0.00233 0.01635 2.12816 R16 2.10936 -0.00873 0.01790 -0.00243 0.01547 2.12482 A1 2.10141 0.00725 0.00813 0.02099 0.02914 2.13055 A2 2.09105 -0.00253 0.00427 -0.00045 0.00368 2.09472 A3 2.07594 -0.00498 -0.01304 -0.02105 -0.03384 2.04210 A4 2.10141 0.00725 0.00814 0.02100 0.02914 2.13056 A5 2.07594 -0.00498 -0.01304 -0.02107 -0.03386 2.04208 A6 2.09104 -0.00253 0.00427 -0.00043 0.00369 2.09472 A7 2.04378 -0.00384 -0.01891 -0.01108 -0.03238 2.01140 A8 1.80191 -0.00071 0.02885 0.00565 0.03501 1.83692 A9 2.04983 -0.00234 -0.02428 -0.01106 -0.04160 2.00822 A10 1.82214 0.00529 0.01477 0.00623 0.02117 1.84331 A11 1.98147 -0.00035 -0.00863 0.00297 -0.01143 1.97004 A12 1.69644 0.00562 0.04434 0.01781 0.06397 1.76040 A13 2.04377 -0.00384 -0.01891 -0.01106 -0.03237 2.01141 A14 1.80187 -0.00071 0.02886 0.00564 0.03500 1.83687 A15 2.04985 -0.00234 -0.02427 -0.01107 -0.04162 2.00823 A16 1.82214 0.00529 0.01477 0.00624 0.02118 1.84332 A17 1.98147 -0.00035 -0.00863 0.00297 -0.01143 1.97004 A18 1.69645 0.00562 0.04433 0.01781 0.06396 1.76042 A19 1.71885 0.00371 0.04238 0.01541 0.05862 1.77747 A20 1.70638 0.00390 0.04421 0.01479 0.05992 1.76630 A21 1.92147 0.00584 -0.00700 0.01616 0.00885 1.93032 A22 1.99420 0.00157 -0.00546 0.00624 -0.00802 1.98618 A23 2.03308 -0.00370 -0.02023 -0.01320 -0.03659 1.99649 A24 2.02764 -0.00684 -0.02238 -0.02371 -0.04756 1.98008 A25 1.92152 0.00584 -0.00700 0.01613 0.00883 1.93035 A26 1.70638 0.00390 0.04421 0.01480 0.05992 1.76631 A27 1.71882 0.00371 0.04239 0.01541 0.05863 1.77745 A28 2.02762 -0.00684 -0.02237 -0.02371 -0.04756 1.98007 A29 2.03308 -0.00370 -0.02023 -0.01319 -0.03659 1.99649 A30 1.99419 0.00157 -0.00546 0.00624 -0.00802 1.98618 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.95728 0.00187 0.00352 0.00322 0.00604 -2.95124 D3 2.95733 -0.00187 -0.00352 -0.00323 -0.00604 2.95129 D4 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00005 D5 -0.04011 -0.00102 -0.02559 0.00549 -0.01808 -0.05820 D6 1.95032 0.00312 0.00306 0.01148 0.01451 1.96482 D7 -2.49150 0.00848 0.06505 0.03183 0.09418 -2.39732 D8 -2.99856 -0.00022 -0.02251 0.00637 -0.01503 -3.01359 D9 -1.00813 0.00392 0.00615 0.01236 0.01756 -0.99057 D10 0.83324 0.00929 0.06813 0.03271 0.09724 0.93047 D11 2.99857 0.00022 0.02251 -0.00636 0.01504 3.01361 D12 1.00817 -0.00392 -0.00615 -0.01236 -0.01756 0.99061 D13 -0.83320 -0.00929 -0.06813 -0.03270 -0.09722 -0.93042 D14 0.04017 0.00102 0.02560 -0.00549 0.01808 0.05825 D15 -1.95024 -0.00312 -0.00306 -0.01150 -0.01451 -1.96475 D16 2.49158 -0.00848 -0.06504 -0.03183 -0.09418 2.39740 D17 0.90767 0.00310 0.00122 0.01250 0.01295 0.92062 D18 3.02996 -0.00039 -0.00423 -0.00053 -0.00589 3.02407 D19 -1.22728 0.00298 0.00490 0.01284 0.01903 -1.20825 D20 3.05318 0.00082 -0.00133 0.00541 0.00294 3.05612 D21 -1.10772 -0.00267 -0.00678 -0.00763 -0.01590 -1.12362 D22 0.91822 0.00070 0.00235 0.00575 0.00902 0.92724 D23 -1.19482 0.00384 0.00684 0.01650 0.02174 -1.17307 D24 0.92747 0.00035 0.00139 0.00346 0.00291 0.93038 D25 2.95342 0.00372 0.01052 0.01683 0.02783 2.98124 D26 1.22695 -0.00298 -0.00490 -0.01282 -0.01901 1.20794 D27 -3.03029 0.00039 0.00423 0.00055 0.00591 -3.02438 D28 -0.90801 -0.00310 -0.00121 -0.01248 -0.01292 -0.92093 D29 -0.91854 -0.00070 -0.00235 -0.00574 -0.00901 -0.92755 D30 1.10741 0.00267 0.00679 0.00762 0.01590 1.12332 D31 -3.05349 -0.00082 0.00134 -0.00541 -0.00293 -3.05642 D32 -2.95373 -0.00372 -0.01052 -0.01684 -0.02782 -2.98156 D33 -0.92778 -0.00035 -0.00139 -0.00347 -0.00291 -0.93069 D34 1.19449 -0.00384 -0.00683 -0.01650 -0.02174 1.17276 D35 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D36 -1.91771 -0.00483 -0.03837 -0.01562 -0.05271 -1.97042 D37 1.93688 0.00645 0.03723 0.02260 0.05781 1.99469 D38 -1.93646 -0.00645 -0.03723 -0.02261 -0.05782 -1.99428 D39 2.42880 -0.01128 -0.07560 -0.03824 -0.11053 2.31827 D40 0.00021 0.00000 0.00001 -0.00001 0.00000 0.00020 D41 1.91810 0.00483 0.03838 0.01563 0.05272 1.97082 D42 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D43 -2.42842 0.01128 0.07561 0.03823 0.11053 -2.31789 Item Value Threshold Converged? Maximum Force 0.057304 0.000450 NO RMS Force 0.011859 0.000300 NO Maximum Displacement 0.237069 0.001800 NO RMS Displacement 0.069958 0.001200 NO Predicted change in Energy=-4.870248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232186 0.646014 -0.367581 2 1 0 1.867543 1.228954 -1.047421 3 6 0 1.232063 -0.646307 -0.367532 4 1 0 1.867311 -1.229431 -1.047315 5 6 0 0.111755 1.352282 0.447520 6 1 0 0.060877 2.457237 0.325673 7 6 0 0.111455 -1.352267 0.447576 8 1 0 0.060360 -2.457220 0.325852 9 6 0 -1.224095 -0.804666 -0.133609 10 1 0 -1.237665 -1.268913 -1.157629 11 1 0 -1.972628 -1.252836 0.578504 12 6 0 -1.223992 0.804895 -0.133476 13 1 0 -1.972341 1.253035 0.578854 14 1 0 -1.237708 1.269304 -1.157405 15 1 0 0.025067 -1.025477 1.522798 16 1 0 0.025389 1.025633 1.522783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098035 0.000000 3 C 1.292321 2.093488 0.000000 4 H 2.093493 2.458385 1.098034 0.000000 5 C 1.555175 2.309296 2.431821 3.461466 0.000000 6 H 2.265634 2.580331 3.388834 4.328951 1.112817 7 C 2.431799 3.461440 1.555166 2.309289 2.704549 8 H 3.388818 4.328934 2.265629 2.580334 3.811791 9 C 2.862260 3.811678 2.472349 3.251473 2.602811 10 H 3.223552 3.986703 2.666730 3.107186 3.356799 11 H 3.843376 4.852816 3.396013 4.170007 3.338929 12 C 2.472420 3.251571 2.862338 3.811790 1.556088 13 H 3.396058 4.170139 3.843351 4.852833 2.090587 14 H 2.666963 3.107461 3.223854 3.987097 2.098504 15 H 2.797240 3.883710 2.274633 3.168744 2.611029 16 H 2.274632 3.168726 2.797273 3.883735 1.127098 6 7 8 9 10 6 H 0.000000 7 C 3.811789 0.000000 8 H 4.914457 1.112811 0.000000 9 C 3.535831 1.556065 2.142864 0.000000 10 H 4.215517 2.098513 2.301665 1.124423 0.000000 11 H 4.238361 2.090557 2.376429 1.126172 1.885361 12 C 2.142881 2.602766 3.535809 1.609561 2.312954 13 H 2.376589 3.338718 4.238145 2.302522 3.148864 14 H 2.301527 3.356910 4.215687 2.312941 2.538217 15 H 3.682891 1.127101 1.866498 2.086348 2.972952 16 H 1.866499 2.611109 3.682952 2.766738 3.747647 11 12 13 14 15 11 H 0.000000 12 C 2.302527 0.000000 13 H 2.505871 1.126175 0.000000 14 H 3.148758 1.124408 1.885350 0.000000 15 H 2.221299 2.766524 3.173686 3.747547 0.000000 16 H 3.174139 2.086354 2.221179 2.972911 2.051110 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 -0.645942 1.295751 -0.172206 2 1 0 -1.228830 2.025319 -0.749832 3 6 0 0.646379 1.295553 -0.172145 4 1 0 1.229555 2.024943 -0.749705 5 6 0 -1.352289 0.066440 0.466887 6 1 0 -2.457243 0.034338 0.338795 7 6 0 1.352260 0.065993 0.466960 8 1 0 2.457214 0.033542 0.339009 9 6 0 0.804611 -1.168056 -0.306696 10 1 0 1.268889 -1.028961 -1.321302 11 1 0 1.252723 -2.014336 0.285982 12 6 0 -0.804950 -1.167889 -0.306586 13 1 0 -1.253148 -2.013972 0.286313 14 1 0 -1.269329 -1.028904 -1.321145 15 1 0 1.025432 -0.179578 1.517310 16 1 0 -1.025678 -0.179150 1.517296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6109946 4.5515384 2.7322816 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 145.2142726014 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706724 -0.024105 0.024112 -0.706668 Ang= -90.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.335757195509E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0016 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 -0.032221212 0.088309839 0.024713857 2 1 0.000238664 0.006616970 0.007567696 3 6 -0.032235321 -0.088295705 0.024718597 4 1 0.000237294 -0.006615751 0.007567420 5 6 0.002812965 -0.034833205 -0.030138208 6 1 0.011709139 -0.000537369 0.003156304 7 6 0.002826796 0.034824915 -0.030133894 8 1 0.011709729 0.000530965 0.003156535 9 6 0.021599529 0.034120910 0.008028097 10 1 -0.014922003 0.013229234 0.002871105 11 1 -0.008020869 0.011774600 -0.013723408 12 6 0.021608177 -0.034123571 0.008021458 13 1 -0.008021087 -0.011771150 -0.013724233 14 1 -0.014923466 -0.013225198 0.002863573 15 1 0.018799665 -0.008725599 -0.002471827 16 1 0.018802000 0.008720115 -0.002473072 ------------------------------------------------------------------- Cartesian Forces: Max 0.088309839 RMS 0.024793196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064187707 RMS 0.013937667 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.21D-02 DEPred=-4.87D-02 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 8.4853D-01 2.4538D+00 Trust test= 6.59D-01 RLast= 8.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00991 0.01311 0.02167 0.02209 0.02325 Eigenvalues --- 0.03208 0.03730 0.04479 0.05018 0.05445 Eigenvalues --- 0.05979 0.06180 0.06471 0.07343 0.07412 Eigenvalues --- 0.08087 0.08212 0.08289 0.08888 0.09232 Eigenvalues --- 0.11141 0.11927 0.15575 0.15686 0.16766 Eigenvalues --- 0.19279 0.19940 0.22089 0.33387 0.33411 Eigenvalues --- 0.33485 0.33502 0.33510 0.33519 0.33553 Eigenvalues --- 0.33663 0.33694 0.34126 0.40082 0.40535 Eigenvalues --- 0.49663 0.63502 RFO step: Lambda=-3.86236227D-02 EMin= 9.91271422D-03 Quartic linear search produced a step of -0.07625. Iteration 1 RMS(Cart)= 0.05551716 RMS(Int)= 0.00321733 Iteration 2 RMS(Cart)= 0.00238915 RMS(Int)= 0.00215597 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00215597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00215597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07498 -0.00103 0.00029 -0.00374 -0.00346 2.07153 R2 2.44213 0.06419 0.00553 0.06979 0.07577 2.51791 R3 2.93886 -0.05393 -0.00955 -0.02396 -0.03331 2.90555 R4 2.07498 -0.00103 0.00029 -0.00374 -0.00346 2.07153 R5 2.93884 -0.05392 -0.00955 -0.02394 -0.03330 2.90554 R6 2.10292 -0.00141 -0.00066 0.00067 0.00001 2.10293 R7 2.94058 0.00364 0.03742 -0.07198 -0.03472 2.90586 R8 2.12991 -0.00633 -0.00132 -0.00592 -0.00725 2.12266 R9 2.10291 -0.00141 -0.00066 0.00068 0.00002 2.10293 R10 2.94054 0.00365 0.03742 -0.07191 -0.03465 2.90588 R11 2.12991 -0.00633 -0.00132 -0.00593 -0.00725 2.12266 R12 2.12485 -0.00790 -0.00118 -0.00992 -0.01110 2.11375 R13 2.12816 -0.00803 -0.00125 -0.00986 -0.01110 2.11705 R14 3.04163 -0.05503 -0.01231 -0.02892 -0.04168 2.99995 R15 2.12816 -0.00803 -0.00125 -0.00986 -0.01111 2.11705 R16 2.12482 -0.00789 -0.00118 -0.00990 -0.01108 2.11374 A1 2.13055 0.01042 -0.00222 0.04152 0.03951 2.17006 A2 2.09472 -0.00423 -0.00028 -0.02504 -0.02516 2.06956 A3 2.04210 -0.00653 0.00258 -0.01535 -0.01313 2.02897 A4 2.13056 0.01042 -0.00222 0.04152 0.03951 2.17006 A5 2.04208 -0.00653 0.00258 -0.01535 -0.01314 2.02895 A6 2.09472 -0.00423 -0.00028 -0.02503 -0.02516 2.06957 A7 2.01140 -0.00827 0.00247 -0.04904 -0.04905 1.96235 A8 1.83692 0.00229 -0.00267 0.03148 0.02909 1.86601 A9 2.00822 -0.00628 0.00317 -0.06296 -0.06314 1.94509 A10 1.84331 0.01054 -0.00161 0.06151 0.06009 1.90341 A11 1.97004 -0.00225 0.00087 -0.02560 -0.03204 1.93800 A12 1.76040 0.00929 -0.00488 0.08709 0.08276 1.84316 A13 2.01141 -0.00827 0.00247 -0.04903 -0.04904 1.96237 A14 1.83687 0.00229 -0.00267 0.03147 0.02908 1.86595 A15 2.00823 -0.00628 0.00317 -0.06296 -0.06313 1.94510 A16 1.84332 0.01054 -0.00162 0.06152 0.06010 1.90343 A17 1.97004 -0.00225 0.00087 -0.02561 -0.03204 1.93800 A18 1.76042 0.00929 -0.00488 0.08709 0.08275 1.84317 A19 1.77747 0.00854 -0.00447 0.08240 0.07840 1.85587 A20 1.76630 0.00844 -0.00457 0.08465 0.08042 1.84672 A21 1.93032 0.00608 -0.00068 0.00858 0.00799 1.93831 A22 1.98618 0.00033 0.00061 -0.01877 -0.02666 1.95951 A23 1.99649 -0.00808 0.00279 -0.06230 -0.06163 1.93486 A24 1.98008 -0.01020 0.00363 -0.05610 -0.05432 1.92576 A25 1.93035 0.00608 -0.00067 0.00858 0.00799 1.93834 A26 1.76631 0.00843 -0.00457 0.08463 0.08041 1.84671 A27 1.77745 0.00854 -0.00447 0.08241 0.07841 1.85586 A28 1.98007 -0.01020 0.00363 -0.05610 -0.05432 1.92575 A29 1.99649 -0.00808 0.00279 -0.06230 -0.06163 1.93486 A30 1.98618 0.00033 0.00061 -0.01877 -0.02666 1.95951 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.95124 0.00260 -0.00046 -0.00369 -0.00434 -2.95557 D3 2.95129 -0.00260 0.00046 0.00367 0.00432 2.95561 D4 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D5 -0.05820 -0.00548 0.00138 -0.03299 -0.02921 -0.08741 D6 1.96482 0.00455 -0.00111 0.03706 0.03614 2.00096 D7 -2.39732 0.01414 -0.00718 0.13103 0.12103 -2.27629 D8 -3.01359 -0.00463 0.00115 -0.04421 -0.04065 -3.05424 D9 -0.99057 0.00541 -0.00134 0.02583 0.02470 -0.96587 D10 0.93047 0.01499 -0.00741 0.11980 0.10959 1.04007 D11 3.01361 0.00463 -0.00115 0.04421 0.04064 3.05426 D12 0.99061 -0.00541 0.00134 -0.02585 -0.02472 0.96589 D13 -0.93042 -0.01499 0.00741 -0.11981 -0.10960 -1.04003 D14 0.05825 0.00548 -0.00138 0.03298 0.02921 0.08746 D15 -1.96475 -0.00456 0.00111 -0.03707 -0.03615 -2.00090 D16 2.39740 -0.01414 0.00718 -0.13103 -0.12104 2.27636 D17 0.92062 0.00273 -0.00099 -0.00774 -0.00912 0.91150 D18 3.02407 -0.00169 0.00045 -0.02212 -0.02271 3.00137 D19 -1.20825 0.00436 -0.00145 0.01384 0.01327 -1.19499 D20 3.05612 -0.00039 -0.00022 -0.01765 -0.01869 3.03742 D21 -1.12362 -0.00480 0.00121 -0.03204 -0.03227 -1.15589 D22 0.92724 0.00125 -0.00069 0.00392 0.00370 0.93094 D23 -1.17307 0.00484 -0.00166 0.01279 0.01117 -1.16190 D24 0.93038 0.00042 -0.00022 -0.00160 -0.00241 0.92797 D25 2.98124 0.00647 -0.00212 0.03436 0.03356 3.01480 D26 1.20794 -0.00436 0.00145 -0.01382 -0.01325 1.19469 D27 -3.02438 0.00169 -0.00045 0.02214 0.02272 -3.00165 D28 -0.92093 -0.00272 0.00099 0.00776 0.00915 -0.91178 D29 -0.92755 -0.00125 0.00069 -0.00391 -0.00369 -0.93124 D30 1.12332 0.00480 -0.00121 0.03205 0.03229 1.15560 D31 -3.05642 0.00039 0.00022 0.01768 0.01871 -3.03771 D32 -2.98156 -0.00647 0.00212 -0.03435 -0.03356 -3.01511 D33 -0.93069 -0.00042 0.00022 0.00161 0.00242 -0.92827 D34 1.17276 -0.00483 0.00166 -0.01277 -0.01116 1.16160 D35 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D36 -1.97042 -0.00826 0.00402 -0.07719 -0.07148 -2.04190 D37 1.99469 0.00982 -0.00441 0.07107 0.06469 2.05937 D38 -1.99428 -0.00982 0.00441 -0.07108 -0.06470 -2.05897 D39 2.31827 -0.01808 0.00843 -0.14826 -0.13616 2.18211 D40 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D41 1.97082 0.00826 -0.00402 0.07719 0.07147 2.04229 D42 0.00019 0.00000 0.00000 0.00001 0.00001 0.00019 D43 -2.31789 0.01808 -0.00843 0.14827 0.13617 -2.18172 Item Value Threshold Converged? Maximum Force 0.064188 0.000450 NO RMS Force 0.013938 0.000300 NO Maximum Displacement 0.166294 0.001800 NO RMS Displacement 0.056009 0.001200 NO Predicted change in Energy=-2.247101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234782 0.666062 -0.350255 2 1 0 1.872913 1.284275 -0.992336 3 6 0 1.234664 -0.666357 -0.350205 4 1 0 1.872683 -1.284736 -0.992235 5 6 0 0.098702 1.346269 0.431217 6 1 0 0.107553 2.453101 0.316236 7 6 0 0.098422 -1.346271 0.431281 8 1 0 0.107055 -2.453117 0.316426 9 6 0 -1.222759 -0.793632 -0.128789 10 1 0 -1.314030 -1.191829 -1.170066 11 1 0 -2.027214 -1.182989 0.546723 12 6 0 -1.222644 0.793873 -0.128668 13 1 0 -2.026915 1.183232 0.547060 14 1 0 -1.314068 1.192241 -1.169862 15 1 0 0.113066 -1.053228 1.515549 16 1 0 0.113368 1.053344 1.515514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096206 0.000000 3 C 1.332419 2.150502 0.000000 4 H 2.150505 2.569011 1.096204 0.000000 5 C 1.537549 2.275559 2.439608 3.477845 0.000000 6 H 2.215483 2.488978 3.383126 4.335805 1.112824 7 C 2.439589 3.477826 1.537547 2.275563 2.692539 8 H 3.383121 4.335806 2.215493 2.489006 3.801129 9 C 2.866925 3.827087 2.470658 3.250920 2.576633 10 H 3.258879 4.039714 2.728395 3.193023 3.316905 11 H 3.855409 4.864883 3.422169 4.193798 3.306056 12 C 2.470703 3.250982 2.867003 3.827193 1.537715 13 H 3.422178 4.193877 3.855380 4.864890 2.135005 14 H 2.728600 3.193248 3.259181 4.040093 2.140817 15 H 2.774064 3.853631 2.211038 3.072268 2.633167 16 H 2.211029 3.072237 2.774092 3.853650 1.123264 6 7 8 9 10 6 H 0.000000 7 C 3.801124 0.000000 8 H 4.906219 1.112823 0.000000 9 C 3.536814 1.537727 2.172674 0.000000 10 H 4.185154 2.140838 2.412466 1.118548 0.000000 11 H 4.222737 2.135021 2.494267 1.120297 1.859052 12 C 2.172648 2.576620 3.536828 1.587505 2.244075 13 H 2.494354 3.305880 4.222565 2.238622 3.016230 14 H 2.412315 3.317052 4.185365 2.244073 2.384071 15 H 3.705770 1.123266 1.843264 2.134401 3.044396 16 H 1.843264 2.633237 3.705823 2.810745 3.780293 11 12 13 14 15 11 H 0.000000 12 C 2.238631 0.000000 13 H 2.366221 1.120295 0.000000 14 H 3.016117 1.118544 1.859046 0.000000 15 H 2.352926 2.810579 3.243338 3.780249 0.000000 16 H 3.243738 2.134382 2.352782 3.044358 2.106573 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 -0.665770 1.293795 -0.187394 2 1 0 -1.283815 2.007143 -0.744907 3 6 0 0.666649 1.293372 -0.187344 4 1 0 1.285196 2.006324 -0.744806 5 6 0 -1.346259 0.069297 0.446319 6 1 0 -2.453085 0.092664 0.333326 7 6 0 1.346280 0.068404 0.446379 8 1 0 2.453133 0.091042 0.333510 9 6 0 0.793370 -1.172510 -0.274058 10 1 0 1.191588 -1.133328 -1.318585 11 1 0 1.182522 -2.055001 0.295884 12 6 0 -0.794134 -1.172053 -0.273942 13 1 0 -1.183699 -2.054213 0.296229 14 1 0 -1.192482 -1.132854 -1.318415 15 1 0 1.053198 -0.052192 1.524009 16 1 0 -1.053374 -0.051413 1.523988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128044 4.6045624 2.7302804 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 145.3187966747 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010738 -0.000007 0.000086 Ang= 1.23 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) = 0.595370900291E-02 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0003 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 -0.027565711 0.021348688 0.014418410 2 1 0.002097780 0.000993242 0.006208232 3 6 -0.027571130 -0.021339277 0.014420101 4 1 0.002097620 -0.000993357 0.006208049 5 6 0.011595909 -0.023225985 -0.022395522 6 1 0.004044646 0.000398084 0.001271972 7 6 0.011593916 0.023223528 -0.022398702 8 1 0.004043758 -0.000397863 0.001270841 9 6 0.012757043 0.031617445 0.007074021 10 1 -0.007367209 0.004694202 0.001989496 11 1 -0.003410673 0.003926359 -0.007353613 12 6 0.012750836 -0.031625056 0.007060726 13 1 -0.003414053 -0.003923597 -0.007352817 14 1 -0.007368567 -0.004693902 0.001987019 15 1 0.007856758 -0.005769802 -0.001204579 16 1 0.007859077 0.005767290 -0.001203634 ------------------------------------------------------------------- Cartesian Forces: Max 0.031625056 RMS 0.013120274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039936707 RMS 0.007600713 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= -2.76D-02 DEPred=-2.25D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 1.4270D+00 1.4069D+00 Trust test= 1.23D+00 RLast= 4.69D-01 DXMaxT set to 1.41D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01234 0.02105 0.02208 0.02321 Eigenvalues --- 0.03654 0.03924 0.04468 0.04766 0.05575 Eigenvalues --- 0.05683 0.05918 0.06229 0.06981 0.07516 Eigenvalues --- 0.08263 0.08486 0.08491 0.09072 0.09646 Eigenvalues --- 0.11447 0.12131 0.14519 0.15597 0.16240 Eigenvalues --- 0.19236 0.19948 0.21960 0.33178 0.33387 Eigenvalues --- 0.33414 0.33485 0.33510 0.33516 0.33553 Eigenvalues --- 0.33554 0.33694 0.33995 0.35147 0.40567 Eigenvalues --- 0.41709 0.59477 RFO step: Lambda=-1.14966599D-02 EMin= 9.82067375D-03 Quartic linear search produced a step of 0.74352. Iteration 1 RMS(Cart)= 0.06399575 RMS(Int)= 0.00351778 Iteration 2 RMS(Cart)= 0.00236954 RMS(Int)= 0.00266772 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00266772 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00266772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07153 -0.00186 -0.00257 -0.00690 -0.00947 2.06206 R2 2.51791 0.00498 0.05634 -0.05245 0.00461 2.52251 R3 2.90555 -0.03699 -0.02477 -0.07893 -0.10338 2.80217 R4 2.07153 -0.00185 -0.00257 -0.00690 -0.00947 2.06206 R5 2.90554 -0.03698 -0.02476 -0.07893 -0.10336 2.80219 R6 2.10293 0.00030 0.00001 0.00333 0.00334 2.10627 R7 2.90586 -0.00220 -0.02582 0.02899 0.00291 2.90877 R8 2.12266 -0.00256 -0.00539 -0.00362 -0.00901 2.11365 R9 2.10293 0.00030 0.00002 0.00332 0.00334 2.10627 R10 2.90588 -0.00221 -0.02577 0.02876 0.00272 2.90861 R11 2.12266 -0.00257 -0.00539 -0.00363 -0.00902 2.11364 R12 2.11375 -0.00292 -0.00825 -0.00240 -0.01065 2.10310 R13 2.11705 -0.00335 -0.00825 -0.00438 -0.01264 2.10442 R14 2.99995 -0.03994 -0.03099 -0.09430 -0.12600 2.87395 R15 2.11705 -0.00335 -0.00826 -0.00437 -0.01263 2.10442 R16 2.11374 -0.00292 -0.00824 -0.00239 -0.01063 2.10311 A1 2.17006 0.00208 0.02938 -0.02238 0.00677 2.17682 A2 2.06956 -0.00085 -0.01871 0.01001 -0.00901 2.06054 A3 2.02897 -0.00109 -0.00976 0.02124 0.01037 2.03934 A4 2.17006 0.00208 0.02937 -0.02239 0.00676 2.17682 A5 2.02895 -0.00109 -0.00977 0.02126 0.01039 2.03934 A6 2.06957 -0.00085 -0.01870 0.01000 -0.00902 2.06055 A7 1.96235 -0.00288 -0.03647 0.01280 -0.02698 1.93537 A8 1.86601 0.00171 0.02163 0.01171 0.03275 1.89876 A9 1.94509 -0.00368 -0.04694 0.00290 -0.04802 1.89706 A10 1.90341 0.00403 0.04468 0.00136 0.04615 1.94955 A11 1.93800 -0.00230 -0.02382 -0.01527 -0.04759 1.89042 A12 1.84316 0.00397 0.06153 -0.01413 0.04835 1.89151 A13 1.96237 -0.00288 -0.03646 0.01279 -0.02698 1.93538 A14 1.86595 0.00171 0.02162 0.01175 0.03279 1.89874 A15 1.94510 -0.00368 -0.04694 0.00290 -0.04802 1.89708 A16 1.90343 0.00403 0.04469 0.00132 0.04612 1.94954 A17 1.93800 -0.00230 -0.02382 -0.01527 -0.04758 1.89042 A18 1.84317 0.00397 0.06153 -0.01413 0.04834 1.89151 A19 1.85587 0.00435 0.05829 -0.00634 0.05277 1.90864 A20 1.84672 0.00412 0.05979 -0.00285 0.05725 1.90397 A21 1.93831 0.00149 0.00594 0.01145 0.01650 1.95481 A22 1.95951 -0.00197 -0.01982 -0.02363 -0.05363 1.90589 A23 1.93486 -0.00419 -0.04582 0.00097 -0.04730 1.88755 A24 1.92576 -0.00307 -0.04039 0.01952 -0.02331 1.90245 A25 1.93834 0.00149 0.00594 0.01142 0.01647 1.95481 A26 1.84671 0.00412 0.05978 -0.00283 0.05726 1.90398 A27 1.85586 0.00435 0.05830 -0.00632 0.05280 1.90866 A28 1.92575 -0.00307 -0.04039 0.01952 -0.02330 1.90245 A29 1.93486 -0.00419 -0.04582 0.00096 -0.04731 1.88755 A30 1.95951 -0.00197 -0.01983 -0.02363 -0.05363 1.90588 D1 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D2 -2.95557 -0.00073 -0.00322 -0.05738 -0.06117 -3.01674 D3 2.95561 0.00073 0.00321 0.05741 0.06118 3.01679 D4 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D5 -0.08741 -0.00078 -0.02172 0.07319 0.05468 -0.03273 D6 2.00096 0.00360 0.02687 0.08994 0.11698 2.11794 D7 -2.27629 0.00741 0.08999 0.08132 0.16735 -2.10894 D8 -3.05424 -0.00180 -0.03023 0.02300 -0.00387 -3.05811 D9 -0.96587 0.00258 0.01836 0.03975 0.05843 -0.90744 D10 1.04007 0.00639 0.08148 0.03113 0.10880 1.14887 D11 3.05426 0.00180 0.03022 -0.02298 0.00389 3.05814 D12 0.96589 -0.00258 -0.01838 -0.03970 -0.05839 0.90750 D13 -1.04003 -0.00639 -0.08149 -0.03110 -0.10878 -1.14880 D14 0.08746 0.00078 0.02172 -0.07318 -0.05468 0.03279 D15 -2.00090 -0.00359 -0.02688 -0.08990 -0.11695 -2.11786 D16 2.27636 -0.00741 -0.08999 -0.08130 -0.16734 2.10902 D17 0.91150 -0.00086 -0.00678 -0.04329 -0.05101 0.86049 D18 3.00137 -0.00124 -0.01688 -0.01529 -0.03320 2.96817 D19 -1.19499 0.00067 0.00986 -0.04704 -0.03666 -1.23165 D20 3.03742 -0.00101 -0.01390 -0.02016 -0.03479 3.00264 D21 -1.15589 -0.00139 -0.02400 0.00785 -0.01698 -1.17287 D22 0.93094 0.00053 0.00275 -0.02390 -0.02044 0.91050 D23 -1.16190 0.00056 0.00831 -0.04525 -0.03743 -1.19933 D24 0.92797 0.00018 -0.00179 -0.01725 -0.01963 0.90834 D25 3.01480 0.00209 0.02495 -0.04900 -0.02309 2.99172 D26 1.19469 -0.00067 -0.00985 0.04705 0.03668 1.23137 D27 -3.00165 0.00124 0.01690 0.01529 0.03321 -2.96845 D28 -0.91178 0.00086 0.00680 0.04329 0.05102 -0.86077 D29 -0.93124 -0.00053 -0.00274 0.02392 0.02047 -0.91077 D30 1.15560 0.00139 0.02401 -0.00784 0.01700 1.17260 D31 -3.03771 0.00101 0.01391 0.02016 0.03481 -3.00290 D32 -3.01511 -0.00209 -0.02495 0.04903 0.02313 -2.99199 D33 -0.92827 -0.00018 0.00180 0.01727 0.01966 -0.90861 D34 1.16160 -0.00056 -0.00829 0.04527 0.03747 1.19907 D35 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00018 D36 -2.04190 -0.00409 -0.05314 -0.01563 -0.06648 -2.10838 D37 2.05937 0.00369 0.04809 0.00000 0.04525 2.10462 D38 -2.05897 -0.00369 -0.04810 -0.00001 -0.04526 -2.10424 D39 2.18211 -0.00778 -0.10124 -0.01563 -0.11173 2.07039 D40 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D41 2.04229 0.00409 0.05314 0.01561 0.06646 2.10875 D42 0.00019 0.00000 0.00001 -0.00001 -0.00001 0.00018 D43 -2.18172 0.00778 0.10124 0.01562 0.11172 -2.07000 Item Value Threshold Converged? Maximum Force 0.039937 0.000450 NO RMS Force 0.007601 0.000300 NO Maximum Displacement 0.181080 0.001800 NO RMS Displacement 0.064024 0.001200 NO Predicted change in Energy=-1.330228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215628 0.667296 -0.322351 2 1 0 1.904713 1.288754 -0.896512 3 6 0 1.215483 -0.667561 -0.322311 4 1 0 1.904441 -1.289200 -0.896426 5 6 0 0.101763 1.337077 0.391457 6 1 0 0.151048 2.442404 0.256782 7 6 0 0.101435 -1.337054 0.391502 8 1 0 0.150491 -2.442402 0.256938 9 6 0 -1.231521 -0.760305 -0.118035 10 1 0 -1.408884 -1.106885 -1.160625 11 1 0 -2.058221 -1.122900 0.534051 12 6 0 -1.231431 0.760521 -0.117938 13 1 0 -2.057970 1.123124 0.534351 14 1 0 -1.408964 1.107254 -1.160457 15 1 0 0.188595 -1.111754 1.483594 16 1 0 0.188970 1.111869 1.483570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091197 0.000000 3 C 1.334856 2.152188 0.000000 4 H 2.152185 2.577955 1.091195 0.000000 5 C 1.482844 2.216265 2.401752 3.435932 0.000000 6 H 2.149357 2.395065 3.337702 4.281255 1.114591 7 C 2.401756 3.435937 1.482853 2.216275 2.674132 8 H 3.337711 4.281270 2.149372 2.395092 3.782186 9 C 2.840481 3.826309 2.457267 3.274123 2.536975 10 H 3.276963 4.097410 2.789817 3.328838 3.265573 11 H 3.828357 4.854631 3.414357 4.216232 3.276790 12 C 2.457351 3.274234 2.840524 3.826368 1.539255 13 H 3.414405 4.216356 3.828305 4.854599 2.175004 14 H 2.790066 3.329124 3.277221 4.097726 2.177970 15 H 2.735188 3.791096 2.124406 2.939406 2.682737 16 H 2.124387 2.939363 2.735197 3.791088 1.118496 6 7 8 9 10 6 H 0.000000 7 C 3.782184 0.000000 8 H 4.884806 1.114588 0.000000 9 C 3.508466 1.539169 2.209075 0.000000 10 H 4.127940 2.177875 2.494943 1.112910 0.000000 11 H 4.203468 2.174925 2.587718 1.113609 1.814890 12 C 2.209161 2.536904 3.508412 1.520827 2.146135 13 H 2.587915 3.276570 4.203241 2.157761 2.875274 14 H 2.494961 3.265658 4.128070 2.146137 2.214139 15 H 3.760123 1.118491 1.810183 2.169208 3.089314 16 H 1.810185 2.682815 3.760179 2.843935 3.803653 11 12 13 14 15 11 H 0.000000 12 C 2.157765 0.000000 13 H 2.246024 1.113610 0.000000 14 H 2.875149 1.112919 1.814892 0.000000 15 H 2.439250 2.843729 3.307990 3.803577 0.000000 16 H 3.308420 2.169288 2.439238 3.089384 2.223623 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 -0.670687 1.269484 -0.198256 2 1 0 -1.294116 2.008721 -0.703800 3 6 0 0.664165 1.272905 -0.198210 4 1 0 1.283830 2.015334 -0.703701 5 6 0 -1.337328 0.090596 0.405597 6 1 0 -2.442815 0.149597 0.276244 7 6 0 1.336795 0.097415 0.405650 8 1 0 2.441975 0.162086 0.276419 9 6 0 0.763474 -1.182159 -0.229199 10 1 0 1.110274 -1.257940 -1.283977 11 1 0 1.128426 -2.066532 0.340731 12 6 0 -0.757347 -1.186144 -0.229116 13 1 0 -1.117591 -2.072315 0.341019 14 1 0 -1.103857 -1.263955 -1.283850 15 1 0 1.111527 0.078992 1.501067 16 1 0 -1.112089 0.073423 1.501045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7791236 4.6772202 2.7615327 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1726483141 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013944 0.000018 -0.001449 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.577607484166E-02 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9997 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 -0.000453895 0.006012504 -0.005436892 2 1 0.005631946 0.001288141 0.001189521 3 6 -0.000451985 -0.006014929 -0.005434626 4 1 0.005631319 -0.001290327 0.001189183 5 6 -0.009220203 -0.000130927 -0.004918904 6 1 -0.003141128 0.001897554 -0.000893291 7 6 -0.009176173 0.000118006 -0.004908166 8 1 -0.003136128 -0.001901485 -0.000892733 9 6 0.011454772 -0.000476328 0.007495092 10 1 -0.001286044 -0.004930940 -0.002789653 11 1 -0.002483696 -0.003871950 0.000907722 12 6 0.011494167 0.000496149 0.007502275 13 1 -0.002476821 0.003873762 0.000908872 14 1 -0.001280174 0.004930846 -0.002780117 15 1 -0.000550852 -0.002267749 0.004433550 16 1 -0.000555106 0.002267669 0.004428167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011494167 RMS 0.004530611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011322773 RMS 0.002958653 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= -1.17D-02 DEPred=-1.33D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.3661D+00 1.5535D+00 Trust test= 8.82D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00961 0.01102 0.01903 0.02205 0.02277 Eigenvalues --- 0.03527 0.03681 0.04433 0.04461 0.05093 Eigenvalues --- 0.05347 0.05586 0.05904 0.06575 0.07708 Eigenvalues --- 0.08589 0.08781 0.08963 0.09454 0.10067 Eigenvalues --- 0.11736 0.12370 0.15820 0.15881 0.19212 Eigenvalues --- 0.19310 0.20156 0.22284 0.32607 0.33387 Eigenvalues --- 0.33414 0.33485 0.33510 0.33522 0.33553 Eigenvalues --- 0.33657 0.33694 0.33759 0.37833 0.40699 Eigenvalues --- 0.43298 0.61089 RFO step: Lambda=-5.42068629D-03 EMin= 9.61380872D-03 Quartic linear search produced a step of -0.05448. Iteration 1 RMS(Cart)= 0.04498571 RMS(Int)= 0.00125250 Iteration 2 RMS(Cart)= 0.00131962 RMS(Int)= 0.00021108 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00021108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06206 0.00366 0.00052 0.00735 0.00787 2.06993 R2 2.52251 0.01132 -0.00025 0.02517 0.02477 2.54728 R3 2.80217 0.00775 0.00563 0.01075 0.01631 2.81848 R4 2.06206 0.00366 0.00052 0.00735 0.00787 2.06993 R5 2.80219 0.00775 0.00563 0.01073 0.01629 2.81848 R6 2.10627 0.00185 -0.00018 0.00797 0.00779 2.11406 R7 2.90877 -0.00856 -0.00016 -0.07947 -0.07957 2.82920 R8 2.11365 0.00382 0.00049 0.01136 0.01185 2.12551 R9 2.10627 0.00186 -0.00018 0.00798 0.00780 2.11407 R10 2.90861 -0.00850 -0.00015 -0.07895 -0.07904 2.82957 R11 2.11364 0.00383 0.00049 0.01138 0.01187 2.12551 R12 2.10310 0.00435 0.00058 0.01196 0.01254 2.11564 R13 2.10442 0.00364 0.00069 0.00985 0.01054 2.11495 R14 2.87395 0.00931 0.00686 0.01418 0.02119 2.89514 R15 2.10442 0.00363 0.00069 0.00984 0.01053 2.11494 R16 2.10311 0.00434 0.00058 0.01194 0.01252 2.11563 A1 2.17682 -0.00120 -0.00037 -0.00342 -0.00369 2.17314 A2 2.06054 0.00188 0.00049 -0.00027 0.00034 2.06089 A3 2.03934 -0.00063 -0.00057 0.00905 0.00737 2.04672 A4 2.17682 -0.00120 -0.00037 -0.00341 -0.00367 2.17315 A5 2.03934 -0.00063 -0.00057 0.00902 0.00733 2.04667 A6 2.06055 0.00188 0.00049 -0.00025 0.00036 2.06091 A7 1.93537 0.00182 0.00147 -0.00179 -0.00014 1.93523 A8 1.89876 -0.00032 -0.00178 0.02340 0.02109 1.91985 A9 1.89706 0.00117 0.00262 -0.01194 -0.00941 1.88765 A10 1.94955 -0.00098 -0.00251 0.00281 0.00037 1.94993 A11 1.89042 -0.00049 0.00259 -0.02582 -0.02316 1.86725 A12 1.89151 -0.00121 -0.00263 0.01295 0.01038 1.90189 A13 1.93538 0.00182 0.00147 -0.00178 -0.00013 1.93525 A14 1.89874 -0.00032 -0.00179 0.02332 0.02101 1.91974 A15 1.89708 0.00117 0.00262 -0.01196 -0.00943 1.88765 A16 1.94954 -0.00098 -0.00251 0.00288 0.00045 1.94999 A17 1.89042 -0.00049 0.00259 -0.02582 -0.02317 1.86726 A18 1.89151 -0.00121 -0.00263 0.01297 0.01041 1.90192 A19 1.90864 -0.00207 -0.00287 0.00616 0.00331 1.91195 A20 1.90397 -0.00160 -0.00312 0.01287 0.00965 1.91362 A21 1.95481 0.00227 -0.00090 0.02319 0.02193 1.97673 A22 1.90589 -0.00090 0.00292 -0.03606 -0.03300 1.87289 A23 1.88755 0.00118 0.00258 -0.00713 -0.00466 1.88289 A24 1.90245 0.00109 0.00127 -0.00089 0.00028 1.90273 A25 1.95481 0.00228 -0.00090 0.02324 0.02197 1.97678 A26 1.90398 -0.00160 -0.00312 0.01282 0.00959 1.91356 A27 1.90866 -0.00208 -0.00288 0.00614 0.00329 1.91194 A28 1.90245 0.00109 0.00127 -0.00088 0.00028 1.90273 A29 1.88755 0.00117 0.00258 -0.00711 -0.00464 1.88291 A30 1.90588 -0.00090 0.00292 -0.03606 -0.03299 1.87289 D1 0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00004 D2 -3.01674 -0.00062 0.00333 -0.05152 -0.04806 -3.06480 D3 3.01679 0.00061 -0.00333 0.05144 0.04799 3.06479 D4 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D5 -0.03273 0.00296 -0.00298 0.09038 0.08740 0.05468 D6 2.11794 0.00271 -0.00637 0.10863 0.10239 2.22033 D7 -2.10894 0.00174 -0.00912 0.13055 0.12142 -1.98752 D8 -3.05811 0.00260 0.00021 0.04273 0.04288 -3.01523 D9 -0.90744 0.00235 -0.00318 0.06097 0.05786 -0.84958 D10 1.14887 0.00138 -0.00593 0.08289 0.07689 1.22576 D11 3.05814 -0.00260 -0.00021 -0.04280 -0.04295 3.01519 D12 0.90750 -0.00236 0.00318 -0.06109 -0.05798 0.84952 D13 -1.14880 -0.00139 0.00593 -0.08298 -0.07698 -1.22578 D14 0.03279 -0.00296 0.00298 -0.09042 -0.08744 -0.05466 D15 -2.11786 -0.00271 0.00637 -0.10871 -0.10247 -2.22032 D16 2.10902 -0.00174 0.00912 -0.13060 -0.12147 1.98756 D17 0.86049 -0.00070 0.00278 -0.04984 -0.04724 0.81325 D18 2.96817 0.00105 0.00181 -0.02733 -0.02551 2.94265 D19 -1.23165 -0.00223 0.00200 -0.05984 -0.05794 -1.28959 D20 3.00264 0.00073 0.00190 -0.03405 -0.03229 2.97035 D21 -1.17287 0.00249 0.00093 -0.01154 -0.01055 -1.18343 D22 0.91050 -0.00080 0.00111 -0.04405 -0.04299 0.86752 D23 -1.19933 -0.00124 0.00204 -0.05590 -0.05401 -1.25334 D24 0.90834 0.00051 0.00107 -0.03339 -0.03228 0.87607 D25 2.99172 -0.00277 0.00126 -0.06590 -0.06471 2.92701 D26 1.23137 0.00223 -0.00200 0.05988 0.05798 1.28935 D27 -2.96845 -0.00105 -0.00181 0.02741 0.02559 -2.94286 D28 -0.86077 0.00070 -0.00278 0.04991 0.04732 -0.81344 D29 -0.91077 0.00080 -0.00111 0.04409 0.04302 -0.86775 D30 1.17260 -0.00248 -0.00093 0.01162 0.01063 1.18323 D31 -3.00290 -0.00073 -0.00190 0.03413 0.03237 -2.97054 D32 -2.99199 0.00277 -0.00126 0.06588 0.06469 -2.92730 D33 -0.90861 -0.00051 -0.00107 0.03341 0.03229 -0.87632 D34 1.19907 0.00124 -0.00204 0.05592 0.05403 1.25310 D35 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00015 D36 -2.10838 -0.00019 0.00362 -0.03044 -0.02692 -2.13530 D37 2.10462 -0.00040 -0.00247 0.01728 0.01476 2.11938 D38 -2.10424 0.00039 0.00247 -0.01734 -0.01482 -2.11906 D39 2.07039 0.00021 0.00609 -0.04775 -0.04170 2.02868 D40 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D41 2.10875 0.00019 -0.00362 0.03041 0.02689 2.13563 D42 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D43 -2.07000 -0.00021 -0.00609 0.04773 0.04168 -2.02832 Item Value Threshold Converged? Maximum Force 0.011323 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.160187 0.001800 NO RMS Displacement 0.044686 0.001200 NO Predicted change in Energy=-3.141306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219893 0.673825 -0.321739 2 1 0 1.956854 1.294364 -0.842922 3 6 0 1.219821 -0.674138 -0.321685 4 1 0 1.956686 -1.294813 -0.842840 5 6 0 0.082007 1.357242 0.358447 6 1 0 0.118030 2.461592 0.183432 7 6 0 0.081823 -1.357320 0.358546 8 1 0 0.117652 -2.461695 0.183627 9 6 0 -1.216280 -0.765874 -0.096603 10 1 0 -1.439640 -1.109551 -1.138418 11 1 0 -2.046422 -1.130530 0.559494 12 6 0 -1.216103 0.766167 -0.096513 13 1 0 -2.046035 1.130935 0.559780 14 1 0 -1.439569 1.110033 -1.138240 15 1 0 0.188344 -1.196522 1.466656 16 1 0 0.188515 1.196523 1.466567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095359 0.000000 3 C 1.347963 2.165619 0.000000 4 H 2.165629 2.589178 1.095359 0.000000 5 C 1.491475 2.227620 2.425635 3.462790 0.000000 6 H 2.159956 2.407716 3.361828 4.306329 1.118712 7 C 2.425601 3.462759 1.491473 2.227633 2.714562 8 H 3.361817 4.306326 2.159972 2.407757 3.823102 9 C 2.838724 3.856209 2.448196 3.302175 2.529869 10 H 3.304619 4.171606 2.815915 3.414194 3.262067 11 H 3.834199 4.886010 3.413666 4.244809 3.280188 12 C 2.448128 3.302086 2.838822 3.856324 1.497146 13 H 3.413548 4.244691 3.834200 4.886039 2.149491 14 H 2.815970 3.414217 3.304903 4.171941 2.148576 15 H 2.785794 3.829659 2.129552 2.910407 2.785883 16 H 2.129552 2.910384 2.785823 3.829693 1.124769 6 7 8 9 10 6 H 0.000000 7 C 3.823096 0.000000 8 H 4.923287 1.118715 0.000000 9 C 3.503617 1.497344 2.175709 0.000000 10 H 4.114205 2.148754 2.449746 1.119546 0.000000 11 H 4.210654 2.149707 2.568364 1.119184 1.803200 12 C 2.175487 2.529998 3.503780 1.532041 2.157279 13 H 2.568164 3.280197 4.210704 2.171915 2.875999 14 H 2.449417 3.262336 4.114548 2.157288 2.219583 15 H 3.877293 1.124772 1.803282 2.145275 3.073160 16 H 1.803275 2.785895 3.877308 2.875405 3.841200 11 12 13 14 15 11 H 0.000000 12 C 2.171919 0.000000 13 H 2.261465 1.119180 0.000000 14 H 2.875881 1.119543 1.803195 0.000000 15 H 2.412774 2.875434 3.351408 3.841326 0.000000 16 H 3.351552 2.145083 2.412422 3.072973 2.393045 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 -0.671878 1.277924 -0.183790 2 1 0 -1.291218 2.066211 -0.625189 3 6 0 0.676083 1.275784 -0.183765 4 1 0 1.297956 2.062072 -0.625166 5 6 0 -1.357126 0.076301 0.373914 6 1 0 -2.461395 0.132087 0.203633 7 6 0 1.357432 0.071952 0.373951 8 1 0 2.461886 0.124154 0.203709 9 6 0 0.764074 -1.170642 -0.214204 10 1 0 1.107560 -1.284559 -1.273648 11 1 0 1.127369 -2.065292 0.351650 12 6 0 -0.767965 -1.168130 -0.214072 13 1 0 -1.134092 -2.061476 0.352010 14 1 0 -1.112021 -1.281109 -1.273429 15 1 0 1.196637 0.062469 1.487129 16 1 0 -1.196405 0.066312 1.487096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7380168 4.7299758 2.7274968 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0149590732 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002979 -0.000015 0.002102 Ang= -0.42 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) = -0.790211663630E-02 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9996 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 -0.001961975 -0.009961961 -0.002135575 2 1 0.002138693 -0.000993943 0.002103082 3 6 -0.001978799 0.009964124 -0.002134493 4 1 0.002139253 0.000994325 0.002104509 5 6 0.017470380 0.004859606 0.004137428 6 1 -0.001623738 0.000600124 -0.001634317 7 6 0.017347522 -0.004808284 0.004096315 8 1 -0.001634965 -0.000586949 -0.001637591 9 6 -0.014493437 0.011091223 -0.003600837 10 1 -0.000662907 -0.002257231 -0.001323227 11 1 -0.000995401 -0.001298613 0.000743898 12 6 -0.014609023 -0.011154057 -0.003640499 13 1 -0.001012275 0.001296951 0.000744907 14 1 -0.000672671 0.002253232 -0.001332750 15 1 0.000268765 -0.001255926 0.001749699 16 1 0.000280577 0.001257379 0.001759451 ------------------------------------------------------------------- Cartesian Forces: Max 0.017470380 RMS 0.005882915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017502470 RMS 0.003020233 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= -2.13D-03 DEPred=-3.14D-03 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 2.6127D+00 1.1769D+00 Trust test= 6.77D-01 RLast= 3.92D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.00974 0.01633 0.02196 0.02247 Eigenvalues --- 0.03450 0.03677 0.04274 0.04664 0.05271 Eigenvalues --- 0.05391 0.05550 0.05835 0.06369 0.07900 Eigenvalues --- 0.08827 0.08908 0.09211 0.09629 0.10185 Eigenvalues --- 0.11900 0.12529 0.15932 0.15987 0.19408 Eigenvalues --- 0.20306 0.21217 0.32354 0.32773 0.33387 Eigenvalues --- 0.33414 0.33485 0.33498 0.33510 0.33553 Eigenvalues --- 0.33563 0.33694 0.35021 0.38039 0.40889 Eigenvalues --- 0.42175 0.66071 RFO step: Lambda=-3.76248160D-03 EMin= 8.47742639D-03 Quartic linear search produced a step of -0.18629. Iteration 1 RMS(Cart)= 0.04095187 RMS(Int)= 0.00089680 Iteration 2 RMS(Cart)= 0.00097599 RMS(Int)= 0.00024782 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00024782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06993 -0.00012 -0.00147 0.00801 0.00654 2.07647 R2 2.54728 -0.00955 -0.00461 0.01323 0.00877 2.55605 R3 2.81848 0.00079 -0.00304 -0.00503 -0.00800 2.81048 R4 2.06993 -0.00013 -0.00147 0.00801 0.00654 2.07647 R5 2.81848 0.00079 -0.00303 -0.00501 -0.00798 2.81050 R6 2.11406 0.00080 -0.00145 0.00316 0.00171 2.11577 R7 2.82920 0.01750 0.01482 0.04662 0.06139 2.89058 R8 2.12551 0.00158 -0.00221 0.00775 0.00554 2.13104 R9 2.11407 0.00078 -0.00145 0.00314 0.00169 2.11575 R10 2.82957 0.01735 0.01472 0.04578 0.06045 2.89002 R11 2.12551 0.00157 -0.00221 0.00773 0.00552 2.13103 R12 2.11564 0.00206 -0.00234 0.00959 0.00726 2.12289 R13 2.11495 0.00160 -0.00196 0.00683 0.00487 2.11982 R14 2.89514 -0.00230 -0.00395 -0.01350 -0.01760 2.87754 R15 2.11494 0.00161 -0.00196 0.00685 0.00489 2.11983 R16 2.11563 0.00207 -0.00233 0.00960 0.00726 2.12289 A1 2.17314 -0.00204 0.00069 -0.01823 -0.01789 2.15525 A2 2.06089 0.00061 -0.00006 0.00307 0.00267 2.06356 A3 2.04672 0.00152 -0.00137 0.01886 0.01733 2.06405 A4 2.17315 -0.00205 0.00068 -0.01826 -0.01792 2.15523 A5 2.04667 0.00153 -0.00137 0.01893 0.01741 2.06408 A6 2.06091 0.00060 -0.00007 0.00303 0.00263 2.06354 A7 1.93523 0.00080 0.00003 0.01626 0.01640 1.95163 A8 1.91985 0.00165 -0.00393 0.01221 0.00816 1.92801 A9 1.88765 -0.00092 0.00175 0.01296 0.01487 1.90252 A10 1.94993 -0.00202 -0.00007 -0.02323 -0.02327 1.92666 A11 1.86725 0.00034 0.00432 -0.00537 -0.00155 1.86570 A12 1.90189 0.00012 -0.00193 -0.01275 -0.01488 1.88702 A13 1.93525 0.00080 0.00003 0.01622 0.01636 1.95161 A14 1.91974 0.00167 -0.00391 0.01236 0.00833 1.92807 A15 1.88765 -0.00093 0.00176 0.01299 0.01490 1.90255 A16 1.94999 -0.00205 -0.00008 -0.02334 -0.02339 1.92660 A17 1.86726 0.00035 0.00432 -0.00538 -0.00156 1.86570 A18 1.90192 0.00012 -0.00194 -0.01277 -0.01491 1.88701 A19 1.91195 0.00007 -0.00062 -0.02261 -0.02330 1.88865 A20 1.91362 0.00027 -0.00180 -0.01721 -0.01907 1.89455 A21 1.97673 -0.00242 -0.00408 0.01548 0.01086 1.98759 A22 1.87289 -0.00077 0.00615 -0.01963 -0.01429 1.85860 A23 1.88289 0.00096 0.00087 0.02118 0.02238 1.90527 A24 1.90273 0.00196 -0.00005 0.02153 0.02176 1.92449 A25 1.97678 -0.00244 -0.00409 0.01542 0.01079 1.98756 A26 1.91356 0.00029 -0.00179 -0.01714 -0.01900 1.89457 A27 1.91194 0.00008 -0.00061 -0.02258 -0.02326 1.88868 A28 1.90273 0.00196 -0.00005 0.02154 0.02176 1.92449 A29 1.88291 0.00097 0.00086 0.02115 0.02234 1.90525 A30 1.87289 -0.00077 0.00615 -0.01963 -0.01430 1.85860 D1 -0.00004 0.00001 0.00001 0.00008 0.00009 0.00005 D2 -3.06480 -0.00147 0.00895 -0.05814 -0.04872 -3.11352 D3 3.06479 0.00149 -0.00894 0.05823 0.04881 3.11360 D4 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 D5 0.05468 0.00165 -0.01628 0.11578 0.09970 0.15438 D6 2.22033 0.00080 -0.01907 0.10608 0.08721 2.30754 D7 -1.98752 0.00134 -0.02262 0.10542 0.08290 -1.90462 D8 -3.01523 0.00040 -0.00799 0.06252 0.05456 -2.96067 D9 -0.84958 -0.00046 -0.01078 0.05281 0.04207 -0.80751 D10 1.22576 0.00009 -0.01432 0.05215 0.03775 1.26351 D11 3.01519 -0.00040 0.00800 -0.06239 -0.05441 2.96078 D12 0.84952 0.00047 0.01080 -0.05262 -0.04186 0.80767 D13 -1.22578 -0.00008 0.01434 -0.05203 -0.03762 -1.26340 D14 -0.05466 -0.00165 0.01629 -0.11572 -0.09963 -0.15428 D15 -2.22032 -0.00078 0.01909 -0.10595 -0.08707 -2.30740 D16 1.98756 -0.00133 0.02263 -0.10536 -0.08284 1.90472 D17 0.81325 -0.00151 0.00880 -0.05233 -0.04349 0.76976 D18 2.94265 -0.00045 0.00475 -0.02646 -0.02199 2.92066 D19 -1.28959 -0.00117 0.01079 -0.07358 -0.06250 -1.35209 D20 2.97035 -0.00070 0.00601 -0.03894 -0.03302 2.93733 D21 -1.18343 0.00035 0.00197 -0.01307 -0.01153 -1.19495 D22 0.86752 -0.00037 0.00801 -0.06019 -0.05204 0.81548 D23 -1.25334 -0.00142 0.01006 -0.06762 -0.05734 -1.31069 D24 0.87607 -0.00037 0.00601 -0.04175 -0.03585 0.84022 D25 2.92701 -0.00109 0.01205 -0.08887 -0.07636 2.85065 D26 1.28935 0.00117 -0.01080 0.07357 0.06248 1.35183 D27 -2.94286 0.00045 -0.00477 0.02640 0.02191 -2.92095 D28 -0.81344 0.00150 -0.00882 0.05226 0.04340 -0.77004 D29 -0.86775 0.00037 -0.00801 0.06019 0.05203 -0.81571 D30 1.18323 -0.00035 -0.00198 0.01302 0.01147 1.19470 D31 -2.97054 0.00070 -0.00603 0.03888 0.03295 -2.93759 D32 -2.92730 0.00110 -0.01205 0.08896 0.07645 -2.85085 D33 -0.87632 0.00037 -0.00602 0.04179 0.03589 -0.84044 D34 1.25310 0.00143 -0.01007 0.06765 0.05737 1.31047 D35 0.00015 0.00000 0.00001 0.00003 0.00004 0.00018 D36 -2.13530 -0.00013 0.00502 -0.00412 0.00096 -2.13434 D37 2.11938 -0.00078 -0.00275 -0.00379 -0.00657 2.11282 D38 -2.11906 0.00079 0.00276 0.00382 0.00661 -2.11245 D39 2.02868 0.00065 0.00777 -0.00032 0.00753 2.03622 D40 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D41 2.13563 0.00013 -0.00501 0.00413 -0.00094 2.13470 D42 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00017 D43 -2.02832 -0.00065 -0.00777 0.00032 -0.00754 -2.03585 Item Value Threshold Converged? Maximum Force 0.017502 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 0.139648 0.001800 NO RMS Displacement 0.040790 0.001200 NO Predicted change in Energy=-2.280124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229248 0.676192 -0.316659 2 1 0 2.010172 1.282328 -0.796413 3 6 0 1.229035 -0.676411 -0.316636 4 1 0 2.009799 -1.282793 -0.796336 5 6 0 0.094442 1.380580 0.337518 6 1 0 0.103072 2.478180 0.116753 7 6 0 0.094002 -1.380472 0.337521 8 1 0 0.102412 -2.478087 0.116851 9 6 0 -1.237372 -0.761289 -0.090156 10 1 0 -1.480324 -1.130005 -1.123122 11 1 0 -2.044788 -1.149841 0.584718 12 6 0 -1.237325 0.761440 -0.090073 13 1 0 -2.044603 1.149974 0.584986 14 1 0 -1.480451 1.130260 -1.122962 15 1 0 0.188860 -1.270242 1.455799 16 1 0 0.189396 1.270422 1.455800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098821 0.000000 3 C 1.352604 2.162643 0.000000 4 H 2.162631 2.565121 1.098820 0.000000 5 C 1.487244 2.228334 2.438530 3.470990 0.000000 6 H 2.168704 2.429189 3.377434 4.314424 1.119615 7 C 2.438566 3.471026 1.487253 2.228330 2.761052 8 H 3.377450 4.314432 2.168692 2.429149 3.864979 9 C 2.863891 3.901501 2.478238 3.363745 2.558170 10 H 3.354775 4.255544 2.863005 3.508717 3.303997 11 H 3.855670 4.926019 3.428482 4.285401 3.322716 12 C 2.478425 3.363997 2.863857 3.901476 1.529632 13 H 3.428634 4.285671 3.855555 4.925909 2.165626 14 H 2.863350 3.509160 3.354927 4.255744 2.162395 15 H 2.830657 3.860732 2.139187 2.896220 2.878597 16 H 2.139162 2.896175 2.830642 3.860685 1.127700 6 7 8 9 10 6 H 0.000000 7 C 3.864973 0.000000 8 H 4.956266 1.119609 0.000000 9 C 3.511945 1.529331 2.187526 0.000000 10 H 4.130791 2.162109 2.420726 1.123386 0.000000 11 H 4.242031 2.165345 2.567801 1.121760 1.798813 12 C 2.187839 2.557940 3.511730 1.522729 2.168825 13 H 2.568245 3.322352 4.241656 2.181825 2.904194 14 H 2.421018 3.303890 4.130709 2.168809 2.260265 15 H 3.981340 1.127694 1.805310 2.164058 3.075171 16 H 1.805320 2.878695 3.981415 2.924636 3.898827 11 12 13 14 15 11 H 0.000000 12 C 2.181819 0.000000 13 H 2.299814 1.121767 0.000000 14 H 2.904050 1.123387 1.798817 0.000000 15 H 2.400513 2.924287 3.406481 3.898592 0.000000 16 H 3.407057 2.164330 2.400745 3.075395 2.540664 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 -0.679217 1.282880 -0.182039 2 1 0 -1.287291 2.106234 -0.581714 3 6 0 0.673384 1.285869 -0.181989 4 1 0 1.277824 2.111932 -0.581583 5 6 0 -1.380793 0.086937 0.355927 6 1 0 -2.478454 0.114896 0.137078 7 6 0 1.380252 0.093039 0.355985 8 1 0 2.477800 0.125969 0.137287 9 6 0 0.764128 -1.190626 -0.202091 10 1 0 1.133209 -1.328695 -1.254095 11 1 0 1.154720 -2.060274 0.389090 12 6 0 -0.758597 -1.194193 -0.202059 13 1 0 -1.145089 -2.065564 0.389293 14 1 0 -1.127049 -1.334190 -1.254029 15 1 0 1.270022 0.075872 1.478148 16 1 0 -1.270635 0.070388 1.478112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6696142 4.6611491 2.6622864 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 145.3226575865 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002967 0.000023 -0.001949 Ang= 0.41 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) = -0.968212148044E-02 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 0.9996 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 -0.001451428 -0.015059409 -0.000134885 2 1 -0.000653398 -0.001492292 0.001828010 3 6 -0.001424614 0.015056717 -0.000136216 4 1 -0.000653113 0.001491301 0.001825951 5 6 -0.003359883 -0.005208848 0.000401304 6 1 -0.000314386 -0.001098386 -0.001884560 7 6 -0.003206110 0.005141497 0.000447973 8 1 -0.000299063 0.001079714 -0.001881367 9 6 0.003751637 -0.001117624 0.000333321 10 1 0.000189387 0.000962897 0.000597367 11 1 0.000626367 0.001376971 0.000297054 12 6 0.003891448 0.001202213 0.000379963 13 1 0.000648203 -0.001374779 0.000294690 14 1 0.000204981 -0.000957114 0.000609725 15 1 0.001032852 -0.000434456 -0.001482434 16 1 0.001017120 0.000431598 -0.001495895 ------------------------------------------------------------------- Cartesian Forces: Max 0.015059409 RMS 0.003539347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018120088 RMS 0.002374428 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= -1.78D-03 DEPred=-2.28D-03 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.6127D+00 1.0557D+00 Trust test= 7.81D-01 RLast= 3.52D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.00968 0.01578 0.02192 0.02230 Eigenvalues --- 0.03417 0.03607 0.04229 0.04741 0.05321 Eigenvalues --- 0.05564 0.05930 0.06242 0.06831 0.07989 Eigenvalues --- 0.08885 0.08972 0.09221 0.09598 0.10158 Eigenvalues --- 0.11948 0.12583 0.15965 0.15991 0.19587 Eigenvalues --- 0.20473 0.21411 0.32539 0.33094 0.33387 Eigenvalues --- 0.33443 0.33485 0.33510 0.33525 0.33553 Eigenvalues --- 0.33608 0.33694 0.35052 0.40408 0.41142 Eigenvalues --- 0.43486 0.68626 RFO step: Lambda=-1.35617623D-03 EMin= 7.27834064D-03 Quartic linear search produced a step of -0.09127. Iteration 1 RMS(Cart)= 0.02744586 RMS(Int)= 0.00042321 Iteration 2 RMS(Cart)= 0.00048836 RMS(Int)= 0.00006818 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07647 -0.00209 -0.00060 -0.00345 -0.00405 2.07242 R2 2.55605 -0.01812 -0.00080 -0.02865 -0.02944 2.52661 R3 2.81048 -0.00308 0.00073 -0.00243 -0.00170 2.80878 R4 2.07647 -0.00208 -0.00060 -0.00345 -0.00405 2.07242 R5 2.81050 -0.00309 0.00073 -0.00247 -0.00175 2.80875 R6 2.11577 -0.00071 -0.00016 0.00049 0.00033 2.11610 R7 2.89058 -0.00623 -0.00560 -0.00651 -0.01212 2.87847 R8 2.13104 -0.00144 -0.00051 0.00028 -0.00023 2.13082 R9 2.11575 -0.00069 -0.00015 0.00052 0.00037 2.11612 R10 2.89002 -0.00603 -0.00552 -0.00500 -0.01052 2.87950 R11 2.13103 -0.00143 -0.00050 0.00031 -0.00020 2.13084 R12 2.12289 -0.00091 -0.00066 0.00213 0.00147 2.12436 R13 2.11982 -0.00075 -0.00044 0.00160 0.00115 2.12097 R14 2.87754 -0.00544 0.00161 -0.00577 -0.00416 2.87338 R15 2.11983 -0.00077 -0.00045 0.00157 0.00112 2.12095 R16 2.12289 -0.00092 -0.00066 0.00210 0.00144 2.12433 A1 2.15525 -0.00069 0.00163 -0.00717 -0.00551 2.14974 A2 2.06356 0.00021 -0.00024 0.00042 0.00020 2.06376 A3 2.06405 0.00049 -0.00158 0.00738 0.00562 2.06967 A4 2.15523 -0.00068 0.00164 -0.00711 -0.00544 2.14979 A5 2.06408 0.00047 -0.00159 0.00726 0.00549 2.06957 A6 2.06354 0.00023 -0.00024 0.00047 0.00027 2.06381 A7 1.95163 -0.00037 -0.00150 -0.01160 -0.01305 1.93858 A8 1.92801 0.00133 -0.00074 0.01657 0.01567 1.94368 A9 1.90252 -0.00124 -0.00136 -0.00724 -0.00880 1.89372 A10 1.92666 -0.00117 0.00212 -0.01113 -0.00887 1.91779 A11 1.86570 0.00066 0.00014 0.00040 0.00053 1.86623 A12 1.88702 0.00078 0.00136 0.01329 0.01467 1.90169 A13 1.95161 -0.00037 -0.00149 -0.01156 -0.01299 1.93861 A14 1.92807 0.00130 -0.00076 0.01632 0.01539 1.94346 A15 1.90255 -0.00124 -0.00136 -0.00729 -0.00885 1.89370 A16 1.92660 -0.00113 0.00214 -0.01092 -0.00865 1.91795 A17 1.86570 0.00065 0.00014 0.00040 0.00053 1.86622 A18 1.88701 0.00079 0.00136 0.01335 0.01475 1.90175 A19 1.88865 0.00091 0.00213 0.00643 0.00862 1.89727 A20 1.89455 0.00073 0.00174 0.00450 0.00631 1.90086 A21 1.98759 -0.00158 -0.00099 0.00291 0.00178 1.98937 A22 1.85860 0.00019 0.00130 -0.00353 -0.00226 1.85633 A23 1.90527 -0.00029 -0.00204 -0.00282 -0.00487 1.90040 A24 1.92449 0.00017 -0.00199 -0.00766 -0.00961 1.91489 A25 1.98756 -0.00155 -0.00098 0.00303 0.00191 1.98947 A26 1.89457 0.00071 0.00173 0.00437 0.00617 1.90074 A27 1.88868 0.00089 0.00212 0.00635 0.00854 1.89722 A28 1.92449 0.00017 -0.00199 -0.00766 -0.00961 1.91489 A29 1.90525 -0.00029 -0.00204 -0.00276 -0.00481 1.90044 A30 1.85860 0.00019 0.00130 -0.00351 -0.00224 1.85635 D1 0.00005 -0.00001 -0.00001 -0.00014 -0.00015 -0.00010 D2 -3.11352 -0.00049 0.00445 -0.02677 -0.02229 -3.13581 D3 3.11360 0.00047 -0.00446 0.02661 0.02214 3.13573 D4 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 D5 0.15438 0.00077 -0.00910 0.06582 0.05678 0.21116 D6 2.30754 -0.00003 -0.00796 0.05523 0.04731 2.35485 D7 -1.90462 0.00096 -0.00757 0.07692 0.06928 -1.83535 D8 -2.96067 0.00033 -0.00498 0.04062 0.03571 -2.92496 D9 -0.80751 -0.00047 -0.00384 0.03004 0.02624 -0.78127 D10 1.26351 0.00052 -0.00345 0.05173 0.04820 1.31172 D11 2.96078 -0.00033 0.00497 -0.04084 -0.03594 2.92484 D12 0.80767 0.00045 0.00382 -0.03037 -0.02659 0.78107 D13 -1.26340 -0.00053 0.00343 -0.05196 -0.04844 -1.31185 D14 -0.15428 -0.00077 0.00909 -0.06592 -0.05688 -0.21117 D15 -2.30740 0.00001 0.00795 -0.05545 -0.04754 -2.35493 D16 1.90472 -0.00097 0.00756 -0.07703 -0.06939 1.83533 D17 0.76976 -0.00049 0.00397 -0.03047 -0.02647 0.74329 D18 2.92066 -0.00081 0.00201 -0.03501 -0.03296 2.88770 D19 -1.35209 0.00026 0.00570 -0.03352 -0.02778 -1.37988 D20 2.93733 -0.00085 0.00301 -0.04148 -0.03846 2.89886 D21 -1.19495 -0.00116 0.00105 -0.04602 -0.04495 -1.23991 D22 0.81548 -0.00010 0.00475 -0.04454 -0.03978 0.77570 D23 -1.31069 -0.00024 0.00523 -0.03944 -0.03429 -1.34498 D24 0.84022 -0.00056 0.00327 -0.04398 -0.04078 0.79943 D25 2.85065 0.00051 0.00697 -0.04250 -0.03561 2.81504 D26 1.35183 -0.00026 -0.00570 0.03359 0.02786 1.37969 D27 -2.92095 0.00082 -0.00200 0.03516 0.03312 -2.88782 D28 -0.77004 0.00049 -0.00396 0.03064 0.02665 -0.74339 D29 -0.81571 0.00009 -0.00475 0.04458 0.03983 -0.77589 D30 1.19470 0.00117 -0.00105 0.04615 0.04509 1.23979 D31 -2.93759 0.00085 -0.00301 0.04162 0.03862 -2.89897 D32 -2.85085 -0.00052 -0.00698 0.04239 0.03549 -2.81535 D33 -0.84044 0.00055 -0.00328 0.04396 0.04076 -0.79968 D34 1.31047 0.00023 -0.00524 0.03944 0.03429 1.34475 D35 0.00018 0.00000 0.00000 -0.00008 -0.00008 0.00010 D36 -2.13434 0.00005 -0.00009 -0.00216 -0.00223 -2.13658 D37 2.11282 -0.00011 0.00060 0.00811 0.00867 2.12148 D38 -2.11245 0.00011 -0.00060 -0.00824 -0.00880 -2.12124 D39 2.03622 0.00016 -0.00069 -0.01032 -0.01095 2.02527 D40 0.00019 -0.00001 0.00000 -0.00005 -0.00005 0.00014 D41 2.13470 -0.00005 0.00009 0.00210 0.00217 2.13686 D42 0.00017 0.00000 0.00000 0.00001 0.00001 0.00019 D43 -2.03585 -0.00016 0.00069 0.01028 0.01091 -2.02494 Item Value Threshold Converged? Maximum Force 0.018120 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.105659 0.001800 NO RMS Displacement 0.027404 0.001200 NO Predicted change in Energy=-7.615710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232971 0.668323 -0.307621 2 1 0 2.034237 1.268347 -0.755555 3 6 0 1.232994 -0.668699 -0.307548 4 1 0 2.034211 -1.268790 -0.755480 5 6 0 0.090028 1.379458 0.322608 6 1 0 0.099495 2.468182 0.060841 7 6 0 0.090016 -1.379674 0.322761 8 1 0 0.099337 -2.468432 0.061072 9 6 0 -1.241282 -0.760062 -0.084168 10 1 0 -1.508524 -1.123814 -1.113736 11 1 0 -2.043868 -1.138571 0.603076 12 6 0 -1.241003 0.760462 -0.084088 13 1 0 -2.043313 1.139193 0.603336 14 1 0 -1.508244 1.124462 -1.113553 15 1 0 0.199295 -1.310313 1.442898 16 1 0 0.199229 1.310164 1.442745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096677 0.000000 3 C 1.337022 2.143560 0.000000 4 H 2.143589 2.537138 1.096678 0.000000 5 C 1.486344 2.225921 2.428665 3.457650 0.000000 6 H 2.158708 2.418538 3.355674 4.286545 1.119790 7 C 2.428584 3.457568 1.486329 2.225937 2.759133 8 H 3.355636 4.286518 2.158726 2.418602 3.856780 9 C 2.865684 3.910784 2.486018 3.382058 2.552529 10 H 3.373036 4.289741 2.893611 3.563753 3.299216 11 H 3.851222 4.926467 3.433342 4.300391 3.312499 12 C 2.485759 3.381716 2.865850 3.910966 1.523220 13 H 3.433016 4.299962 3.851282 4.926558 2.165105 14 H 2.893414 3.563430 3.373345 4.290089 2.163805 15 H 2.836865 3.853530 2.131728 2.863828 2.915795 16 H 2.131752 2.863831 2.836917 3.853617 1.127579 6 7 8 9 10 6 H 0.000000 7 C 3.856772 0.000000 8 H 4.936614 1.119804 0.000000 9 C 3.498610 1.523766 2.176438 0.000000 10 H 4.107042 2.164328 2.402787 1.124164 0.000000 11 H 4.230448 2.165680 2.579850 1.122371 1.798403 12 C 2.175832 2.552904 3.499049 1.520525 2.163849 13 H 2.579174 3.312780 4.230834 2.173267 2.890595 14 H 2.402001 3.299717 4.107670 2.163870 2.248277 15 H 4.024558 1.127591 1.805734 2.170246 3.080228 16 H 1.805716 2.915737 4.024524 2.948283 3.921258 11 12 13 14 15 11 H 0.000000 12 C 2.173273 0.000000 13 H 2.277764 1.122360 0.000000 14 H 2.890506 1.124149 1.798395 0.000000 15 H 2.401370 2.948602 3.425527 3.921640 0.000000 16 H 3.425322 2.169714 2.400590 3.079709 2.620477 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 -0.654760 1.294430 -0.177905 2 1 0 -1.245924 2.141044 -0.547322 3 6 0 0.682188 1.280374 -0.177894 4 1 0 1.291073 2.114308 -0.547374 5 6 0 -1.378438 0.104126 0.340443 6 1 0 -2.466752 0.149980 0.080826 7 6 0 1.380542 0.075059 0.340461 8 1 0 2.469587 0.097842 0.080802 9 6 0 0.747399 -1.204751 -0.191592 10 1 0 1.109314 -1.376368 -1.241977 11 1 0 1.116817 -2.073178 0.415929 12 6 0 -0.773039 -1.188477 -0.191412 13 1 0 -1.160815 -2.048677 0.416352 14 1 0 -1.138836 -1.352444 -1.241659 15 1 0 1.311258 0.077704 1.465918 16 1 0 -1.309074 0.105233 1.465887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7123896 4.6534712 2.6571069 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 145.4217407780 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001731 -0.000043 0.006446 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.105087118943E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.001433111 0.003106449 0.000197278 2 1 0.000230639 0.000699507 0.000526405 3 6 -0.001473516 -0.003098205 0.000196430 4 1 0.000230901 -0.000696307 0.000530672 5 6 -0.001210581 -0.000014722 0.000765650 6 1 -0.000405041 -0.000051295 -0.001092857 7 6 -0.001500908 0.000139596 0.000682479 8 1 -0.000436893 0.000088774 -0.001097947 9 6 0.001331881 -0.000503045 -0.000117706 10 1 0.000886623 0.000359110 0.000943551 11 1 0.001096583 0.000353324 0.000296465 12 6 0.001069311 0.000340106 -0.000196713 13 1 0.001051149 -0.000359444 0.000298986 14 1 0.000854980 -0.000370038 0.000914523 15 1 -0.000162182 -0.000067710 -0.001436955 16 1 -0.000129835 0.000073900 -0.001410262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106449 RMS 0.000983615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880576 RMS 0.000813646 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -8.27D-04 DEPred=-7.62D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.6127D+00 7.1925D-01 Trust test= 1.09D+00 RLast= 2.40D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00963 0.01568 0.02185 0.02225 Eigenvalues --- 0.03399 0.03566 0.04198 0.04675 0.05294 Eigenvalues --- 0.05530 0.05863 0.06086 0.07018 0.08058 Eigenvalues --- 0.08932 0.09011 0.09335 0.09727 0.10174 Eigenvalues --- 0.12019 0.12649 0.16000 0.16146 0.19667 Eigenvalues --- 0.20592 0.21780 0.32504 0.33134 0.33387 Eigenvalues --- 0.33427 0.33485 0.33510 0.33527 0.33553 Eigenvalues --- 0.33693 0.33703 0.34978 0.41218 0.41572 Eigenvalues --- 0.49490 0.81510 RFO step: Lambda=-5.31382762D-04 EMin= 4.50278870D-03 Quartic linear search produced a step of 0.18734. Iteration 1 RMS(Cart)= 0.03585689 RMS(Int)= 0.00065867 Iteration 2 RMS(Cart)= 0.00082146 RMS(Int)= 0.00014047 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07242 0.00034 -0.00076 0.00160 0.00084 2.07326 R2 2.52661 0.00388 -0.00552 0.00668 0.00117 2.52778 R3 2.80878 -0.00122 -0.00032 -0.00725 -0.00757 2.80121 R4 2.07242 0.00033 -0.00076 0.00159 0.00083 2.07325 R5 2.80875 -0.00120 -0.00033 -0.00710 -0.00742 2.80133 R6 2.11610 0.00020 0.00006 0.00195 0.00201 2.11811 R7 2.87847 -0.00291 -0.00227 -0.00034 -0.00261 2.87586 R8 2.13082 -0.00142 -0.00004 -0.00350 -0.00354 2.12727 R9 2.11612 0.00017 0.00007 0.00182 0.00189 2.11801 R10 2.87950 -0.00329 -0.00197 -0.00562 -0.00760 2.87190 R11 2.13084 -0.00145 -0.00004 -0.00361 -0.00364 2.12720 R12 2.12436 -0.00119 0.00028 -0.00190 -0.00163 2.12273 R13 2.12097 -0.00072 0.00022 -0.00093 -0.00072 2.12026 R14 2.87338 -0.00046 -0.00078 -0.00904 -0.00983 2.86354 R15 2.12095 -0.00069 0.00021 -0.00082 -0.00061 2.12034 R16 2.12433 -0.00116 0.00027 -0.00180 -0.00153 2.12281 A1 2.14974 0.00067 -0.00103 -0.00388 -0.00474 2.14500 A2 2.06376 -0.00060 0.00004 -0.00716 -0.00695 2.05682 A3 2.06967 -0.00007 0.00105 0.01109 0.01166 2.08133 A4 2.14979 0.00065 -0.00102 -0.00410 -0.00495 2.14484 A5 2.06957 -0.00003 0.00103 0.01152 0.01207 2.08165 A6 2.06381 -0.00062 0.00005 -0.00736 -0.00714 2.05666 A7 1.93858 0.00030 -0.00244 -0.00103 -0.00328 1.93530 A8 1.94368 -0.00077 0.00294 0.00614 0.00866 1.95234 A9 1.89372 0.00023 -0.00165 0.00067 -0.00098 1.89275 A10 1.91779 0.00011 -0.00166 -0.00875 -0.01024 1.90755 A11 1.86623 0.00026 0.00010 0.00355 0.00359 1.86982 A12 1.90169 -0.00009 0.00275 -0.00054 0.00227 1.90396 A13 1.93861 0.00031 -0.00243 -0.00117 -0.00342 1.93519 A14 1.94346 -0.00071 0.00288 0.00706 0.00955 1.95301 A15 1.89370 0.00022 -0.00166 0.00086 -0.00080 1.89290 A16 1.91795 0.00004 -0.00162 -0.00950 -0.01093 1.90702 A17 1.86622 0.00028 0.00010 0.00354 0.00358 1.86981 A18 1.90175 -0.00011 0.00276 -0.00079 0.00201 1.90377 A19 1.89727 -0.00052 0.00161 -0.00714 -0.00543 1.89184 A20 1.90086 -0.00071 0.00118 -0.00960 -0.00830 1.89257 A21 1.98937 0.00106 0.00033 0.01296 0.01284 2.00221 A22 1.85633 0.00055 -0.00042 0.00023 -0.00031 1.85602 A23 1.90040 -0.00029 -0.00091 0.00215 0.00134 1.90174 A24 1.91489 -0.00012 -0.00180 0.00055 -0.00104 1.91384 A25 1.98947 0.00101 0.00036 0.01252 0.01244 2.00191 A26 1.90074 -0.00067 0.00116 -0.00911 -0.00783 1.89291 A27 1.89722 -0.00049 0.00160 -0.00688 -0.00519 1.89203 A28 1.91489 -0.00012 -0.00180 0.00054 -0.00105 1.91383 A29 1.90044 -0.00029 -0.00090 0.00193 0.00112 1.90156 A30 1.85635 0.00053 -0.00042 0.00016 -0.00037 1.85598 D1 -0.00010 0.00002 -0.00003 0.00048 0.00044 0.00035 D2 -3.13581 0.00025 -0.00418 -0.01084 -0.01500 3.13238 D3 3.13573 -0.00021 0.00415 0.01136 0.01545 -3.13200 D4 0.00002 0.00002 0.00000 0.00003 0.00001 0.00003 D5 0.21116 0.00072 0.01064 0.05897 0.06964 0.28080 D6 2.35485 0.00053 0.00886 0.05134 0.06024 2.41509 D7 -1.83535 0.00008 0.01298 0.05484 0.06775 -1.76759 D8 -2.92496 0.00093 0.00669 0.04863 0.05539 -2.86957 D9 -0.78127 0.00074 0.00492 0.04100 0.04599 -0.73528 D10 1.31172 0.00030 0.00903 0.04450 0.05350 1.36522 D11 2.92484 -0.00093 -0.00673 -0.04787 -0.05468 2.87016 D12 0.78107 -0.00070 -0.00498 -0.03983 -0.04491 0.73616 D13 -1.31185 -0.00027 -0.00908 -0.04372 -0.05277 -1.36462 D14 -0.21117 -0.00071 -0.01066 -0.05865 -0.06935 -0.28052 D15 -2.35493 -0.00048 -0.00891 -0.05060 -0.05958 -2.41451 D16 1.83533 -0.00006 -0.01300 -0.05449 -0.06744 1.76789 D17 0.74329 -0.00022 -0.00496 -0.03821 -0.04325 0.70004 D18 2.88770 -0.00018 -0.00617 -0.03564 -0.04190 2.84580 D19 -1.37988 -0.00017 -0.00520 -0.04407 -0.04926 -1.42913 D20 2.89886 -0.00029 -0.00721 -0.04147 -0.04875 2.85012 D21 -1.23991 -0.00025 -0.00842 -0.03890 -0.04740 -1.28731 D22 0.77570 -0.00024 -0.00745 -0.04733 -0.05475 0.72094 D23 -1.34498 0.00004 -0.00642 -0.04247 -0.04893 -1.39391 D24 0.79943 0.00008 -0.00764 -0.03990 -0.04758 0.75185 D25 2.81504 0.00009 -0.00667 -0.04833 -0.05493 2.76011 D26 1.37969 0.00017 0.00522 0.04386 0.04906 1.42875 D27 -2.88782 0.00016 0.00621 0.03510 0.04140 -2.84642 D28 -0.74339 0.00022 0.00499 0.03762 0.04269 -0.70070 D29 -0.77589 0.00024 0.00746 0.04719 0.05463 -0.72126 D30 1.23979 0.00023 0.00845 0.03843 0.04696 1.28675 D31 -2.89897 0.00029 0.00724 0.04095 0.04825 -2.85071 D32 -2.81535 -0.00006 0.00665 0.04878 0.05535 -2.76000 D33 -0.79968 -0.00007 0.00764 0.04001 0.04769 -0.75199 D34 1.34475 -0.00002 0.00642 0.04253 0.04898 1.39373 D35 0.00010 0.00000 -0.00001 0.00025 0.00024 0.00034 D36 -2.13658 0.00025 -0.00042 0.00286 0.00245 -2.13413 D37 2.12148 -0.00015 0.00162 0.00127 0.00284 2.12433 D38 -2.12124 0.00017 -0.00165 -0.00088 -0.00248 -2.12372 D39 2.02527 0.00042 -0.00205 0.00172 -0.00027 2.02499 D40 0.00014 0.00001 -0.00001 0.00013 0.00012 0.00026 D41 2.13686 -0.00026 0.00041 -0.00268 -0.00228 2.13458 D42 0.00019 -0.00001 0.00000 -0.00007 -0.00007 0.00011 D43 -2.02494 -0.00042 0.00204 -0.00166 0.00032 -2.02462 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.140556 0.001800 NO RMS Displacement 0.035755 0.001200 NO Predicted change in Energy=-3.120484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235850 0.668881 -0.292234 2 1 0 2.057883 1.264398 -0.708529 3 6 0 1.235143 -0.668762 -0.292322 4 1 0 2.056776 -1.264935 -0.708455 5 6 0 0.088002 1.393783 0.302985 6 1 0 0.087186 2.469133 -0.013140 7 6 0 0.086667 -1.392970 0.302687 8 1 0 0.085473 -2.468307 -0.013307 9 6 0 -1.241268 -0.757845 -0.075236 10 1 0 -1.530601 -1.122861 -1.097418 11 1 0 -2.028507 -1.135511 0.629385 12 6 0 -1.241708 0.757476 -0.075139 13 1 0 -2.029121 1.134600 0.629650 14 1 0 -1.531545 1.122284 -1.097297 15 1 0 0.196756 -1.376641 1.422835 16 1 0 0.198590 1.377513 1.423126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097124 0.000000 3 C 1.337643 2.141783 0.000000 4 H 2.141683 2.529333 1.097119 0.000000 5 C 1.482337 2.218183 2.434012 3.459461 0.000000 6 H 2.153655 2.412178 3.352929 4.278553 1.120853 7 C 2.434293 3.459748 1.482400 2.218137 2.786753 8 H 3.353076 4.278647 2.153591 2.411922 3.875021 9 C 2.866836 3.921087 2.487504 3.396351 2.557247 10 H 3.392921 4.327523 2.916115 3.611198 3.303710 11 H 3.842035 4.924242 3.423275 4.300709 3.314132 12 C 2.488629 3.397860 2.866376 3.920617 1.521839 13 H 3.424441 4.302461 3.841558 4.923703 2.157798 14 H 2.917564 3.613217 3.392697 4.327362 2.158109 15 H 2.864496 3.870607 2.126290 2.830998 2.990174 16 H 2.126153 2.830852 2.864341 3.870275 1.125705 6 7 8 9 10 6 H 0.000000 7 C 3.874995 0.000000 8 H 4.937440 1.120805 0.000000 9 C 3.490277 1.519744 2.165585 0.000000 10 H 4.085989 2.156110 2.365844 1.123302 0.000000 11 H 4.228765 2.155685 2.580369 1.121992 1.797197 12 C 2.167849 2.555729 3.488683 1.515321 2.159671 13 H 2.583198 3.312412 4.226800 2.167700 2.885727 14 H 2.368478 3.302282 4.084376 2.159573 2.245145 15 H 4.106581 1.125663 1.807380 2.166804 3.065917 16 H 1.807458 2.990566 4.106880 2.979603 3.949065 11 12 13 14 15 11 H 0.000000 12 C 2.167673 0.000000 13 H 2.270111 1.122038 0.000000 14 H 2.885488 1.123342 1.797243 0.000000 15 H 2.374763 2.977845 3.448188 3.947495 0.000000 16 H 3.450402 2.168802 2.377247 3.067743 2.754155 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 -0.696667 1.273614 -0.168036 2 1 0 -1.310625 2.117241 -0.507197 3 6 0 0.640674 1.302032 -0.167927 4 1 0 1.218133 2.171184 -0.506729 5 6 0 -1.395426 0.060458 0.319112 6 1 0 -2.471073 0.065266 0.004037 7 6 0 1.390695 0.119811 0.319240 8 1 0 2.465234 0.171041 0.004683 9 6 0 0.783844 -1.181322 -0.179162 10 1 0 1.153206 -1.367565 -1.223524 11 1 0 1.179768 -2.021525 0.450259 12 6 0 -0.731108 -1.214751 -0.179404 13 1 0 -1.089792 -2.071571 0.450021 14 1 0 -1.091386 -1.417383 -1.223931 15 1 0 1.374002 0.126204 1.444762 16 1 0 -1.379538 0.068057 1.444679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6961079 4.6730341 2.6365968 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 145.3758736457 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.001230 0.000111 -0.016145 Ang= 1.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108726539003E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000729131 0.000695076 -0.000370987 2 1 0.000281368 0.000542001 -0.000007062 3 6 0.000877123 -0.000726846 -0.000365551 4 1 0.000281250 -0.000552981 -0.000021924 5 6 -0.002416980 0.000790798 0.000478046 6 1 0.000076006 0.000014739 -0.000373203 7 6 -0.001281508 -0.001294271 0.000780709 8 1 0.000194010 -0.000156888 -0.000361148 9 6 -0.000320960 -0.002352195 -0.000205615 10 1 0.000275777 0.000434425 -0.000061613 11 1 -0.000018273 0.000259536 0.000435537 12 6 0.000705207 0.003001412 0.000088090 13 1 0.000151057 -0.000237606 0.000417810 14 1 0.000395343 -0.000390886 0.000041516 15 1 0.000096732 -0.000165312 -0.000188399 16 1 -0.000025283 0.000138998 -0.000286205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001412 RMS 0.000800506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303409 RMS 0.000482762 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.64D-04 DEPred=-3.12D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.6127D+00 8.8262D-01 Trust test= 1.17D+00 RLast= 2.94D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00301 0.00964 0.01566 0.02178 0.02223 Eigenvalues --- 0.03379 0.03488 0.04148 0.04618 0.05293 Eigenvalues --- 0.05503 0.05841 0.05888 0.07221 0.08209 Eigenvalues --- 0.09049 0.09274 0.09415 0.09830 0.10319 Eigenvalues --- 0.12085 0.12717 0.15999 0.16081 0.19866 Eigenvalues --- 0.20743 0.21816 0.32404 0.33208 0.33385 Eigenvalues --- 0.33395 0.33485 0.33510 0.33540 0.33553 Eigenvalues --- 0.33688 0.33731 0.36438 0.41417 0.41434 Eigenvalues --- 0.51854 0.87954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.12069441D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40553 -0.40553 Iteration 1 RMS(Cart)= 0.02881165 RMS(Int)= 0.00043674 Iteration 2 RMS(Cart)= 0.00052137 RMS(Int)= 0.00014149 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07326 0.00051 0.00034 0.00123 0.00157 2.07484 R2 2.52778 0.00230 0.00048 -0.00205 -0.00158 2.52620 R3 2.80121 0.00154 -0.00307 0.00633 0.00327 2.80448 R4 2.07325 0.00052 0.00034 0.00128 0.00162 2.07487 R5 2.80133 0.00147 -0.00301 0.00561 0.00259 2.80392 R6 2.11811 0.00012 0.00081 0.00075 0.00157 2.11967 R7 2.87586 -0.00124 -0.00106 -0.01526 -0.01633 2.85953 R8 2.12727 -0.00029 -0.00144 -0.00014 -0.00158 2.12569 R9 2.11801 0.00025 0.00077 0.00132 0.00209 2.12010 R10 2.87190 0.00022 -0.00308 0.00928 0.00622 2.87812 R11 2.12720 -0.00018 -0.00148 0.00033 -0.00115 2.12605 R12 2.12273 -0.00016 -0.00066 0.00060 -0.00006 2.12268 R13 2.12026 0.00020 -0.00029 0.00176 0.00146 2.12172 R14 2.86354 0.00225 -0.00399 0.00845 0.00447 2.86801 R15 2.12034 0.00008 -0.00025 0.00123 0.00098 2.12133 R16 2.12281 -0.00027 -0.00062 0.00013 -0.00049 2.12232 A1 2.14500 0.00025 -0.00192 -0.00100 -0.00272 2.14228 A2 2.05682 -0.00041 -0.00282 -0.00492 -0.00754 2.04928 A3 2.08133 0.00016 0.00473 0.00592 0.01019 2.09152 A4 2.14484 0.00034 -0.00201 0.00007 -0.00172 2.14311 A5 2.08165 -0.00001 0.00490 0.00389 0.00831 2.08996 A6 2.05666 -0.00033 -0.00290 -0.00395 -0.00663 2.05003 A7 1.93530 -0.00002 -0.00133 -0.00648 -0.00766 1.92764 A8 1.95234 -0.00024 0.00351 0.00675 0.00989 1.96222 A9 1.89275 0.00007 -0.00040 -0.00243 -0.00280 1.88995 A10 1.90755 0.00017 -0.00415 -0.00135 -0.00530 1.90225 A11 1.86982 0.00003 0.00146 0.00003 0.00144 1.87125 A12 1.90396 -0.00001 0.00092 0.00335 0.00428 1.90824 A13 1.93519 -0.00002 -0.00139 -0.00580 -0.00700 1.92819 A14 1.95301 -0.00049 0.00387 0.00238 0.00580 1.95882 A15 1.89290 0.00009 -0.00032 -0.00327 -0.00354 1.88936 A16 1.90702 0.00042 -0.00443 0.00207 -0.00221 1.90481 A17 1.86981 -0.00005 0.00145 0.00011 0.00149 1.87130 A18 1.90377 0.00006 0.00082 0.00454 0.00545 1.90921 A19 1.89184 -0.00001 -0.00220 0.00257 0.00049 1.89232 A20 1.89257 -0.00006 -0.00336 0.00341 0.00018 1.89274 A21 2.00221 0.00035 0.00521 0.00317 0.00797 2.01018 A22 1.85602 0.00029 -0.00013 0.00372 0.00350 1.85952 A23 1.90174 -0.00041 0.00054 -0.00754 -0.00692 1.89481 A24 1.91384 -0.00015 -0.00042 -0.00509 -0.00535 1.90849 A25 2.00191 0.00054 0.00504 0.00519 0.00978 2.01169 A26 1.89291 -0.00021 -0.00318 0.00120 -0.00183 1.89108 A27 1.89203 -0.00013 -0.00210 0.00132 -0.00064 1.89139 A28 1.91383 -0.00014 -0.00043 -0.00504 -0.00530 1.90853 A29 1.90156 -0.00041 0.00045 -0.00655 -0.00600 1.89557 A30 1.85598 0.00035 -0.00015 0.00398 0.00373 1.85971 D1 0.00035 -0.00006 0.00018 -0.00209 -0.00187 -0.00153 D2 3.13238 0.00009 -0.00608 -0.00053 -0.00652 3.12585 D3 -3.13200 -0.00023 0.00627 -0.00162 0.00467 -3.12733 D4 0.00003 -0.00008 0.00000 -0.00006 0.00002 0.00005 D5 0.28080 0.00009 0.02824 0.01826 0.04657 0.32737 D6 2.41509 0.00013 0.02443 0.01664 0.04118 2.45627 D7 -1.76759 0.00002 0.02748 0.02340 0.05084 -1.71675 D8 -2.86957 0.00025 0.02246 0.01783 0.04039 -2.82919 D9 -0.73528 0.00030 0.01865 0.01621 0.03500 -0.70028 D10 1.36522 0.00019 0.02170 0.02297 0.04466 1.40988 D11 2.87016 -0.00025 -0.02218 -0.02120 -0.04346 2.82670 D12 0.73616 -0.00044 -0.01821 -0.02139 -0.03967 0.69649 D13 -1.36462 -0.00027 -0.02140 -0.02636 -0.04773 -1.41235 D14 -0.28052 -0.00010 -0.02812 -0.01970 -0.04784 -0.32836 D15 -2.41451 -0.00029 -0.02416 -0.01989 -0.04405 -2.45857 D16 1.76789 -0.00012 -0.02735 -0.02485 -0.05211 1.71577 D17 0.70004 -0.00020 -0.01754 -0.01686 -0.03447 0.66557 D18 2.84580 -0.00016 -0.01699 -0.01890 -0.03598 2.80982 D19 -1.42913 0.00007 -0.01998 -0.01290 -0.03288 -1.46202 D20 2.85012 -0.00026 -0.01977 -0.02149 -0.04130 2.80882 D21 -1.28731 -0.00023 -0.01922 -0.02353 -0.04281 -1.33012 D22 0.72094 0.00001 -0.02220 -0.01753 -0.03971 0.68123 D23 -1.39391 -0.00013 -0.01984 -0.02032 -0.04016 -1.43406 D24 0.75185 -0.00010 -0.01929 -0.02236 -0.04166 0.71019 D25 2.76011 0.00014 -0.02228 -0.01635 -0.03857 2.72154 D26 1.42875 -0.00009 0.01990 0.01386 0.03376 1.46251 D27 -2.84642 0.00022 0.01679 0.02136 0.03822 -2.80820 D28 -0.70070 0.00021 0.01731 0.01954 0.03694 -0.66377 D29 -0.72126 -0.00003 0.02215 0.01816 0.04031 -0.68095 D30 1.28675 0.00028 0.01904 0.02566 0.04478 1.33153 D31 -2.85071 0.00027 0.01957 0.02384 0.04349 -2.80723 D32 -2.76000 -0.00025 0.02245 0.01429 0.03668 -2.72333 D33 -0.75199 0.00006 0.01934 0.02179 0.04114 -0.71085 D34 1.39373 0.00006 0.01986 0.01997 0.03985 1.43358 D35 0.00034 -0.00001 0.00010 -0.00113 -0.00104 -0.00070 D36 -2.13413 -0.00001 0.00099 -0.00252 -0.00151 -2.13564 D37 2.12433 -0.00012 0.00115 -0.00078 0.00030 2.12463 D38 -2.12372 0.00007 -0.00101 -0.00096 -0.00191 -2.12563 D39 2.02499 0.00007 -0.00011 -0.00235 -0.00238 2.02262 D40 0.00026 -0.00004 0.00005 -0.00061 -0.00056 -0.00030 D41 2.13458 0.00004 -0.00092 0.00168 0.00073 2.13531 D42 0.00011 0.00003 -0.00003 0.00029 0.00026 0.00038 D43 -2.02462 -0.00007 0.00013 0.00203 0.00208 -2.02254 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.112475 0.001800 NO RMS Displacement 0.028745 0.001200 NO Predicted change in Energy=-1.142888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238799 0.667334 -0.279159 2 1 0 2.073151 1.262623 -0.672854 3 6 0 1.241361 -0.669472 -0.278562 4 1 0 2.076957 -1.262692 -0.672796 5 6 0 0.081495 1.403708 0.287281 6 1 0 0.078830 2.466067 -0.072659 7 6 0 0.086053 -1.407612 0.288875 8 1 0 0.084024 -2.470169 -0.071190 9 6 0 -1.244359 -0.757265 -0.067051 10 1 0 -1.552519 -1.114306 -1.086510 11 1 0 -2.024205 -1.127809 0.650685 12 6 0 -1.241533 0.760420 -0.067036 13 1 0 -2.019567 1.133823 0.650856 14 1 0 -1.547922 1.119368 -1.086151 15 1 0 0.200760 -1.435350 1.407724 16 1 0 0.194254 1.431572 1.406138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097956 0.000000 3 C 1.336808 2.140171 0.000000 4 H 2.140667 2.525317 1.097975 0.000000 5 C 1.484067 2.215504 2.442037 3.466021 0.000000 6 H 2.150259 2.405375 3.350445 4.272741 1.121682 7 C 2.440673 3.464626 1.483769 2.215742 2.811325 8 H 3.349729 4.272278 2.150568 2.406598 3.890429 9 C 2.870636 3.931007 2.496247 3.413725 2.559931 10 H 3.408447 4.355041 2.942180 3.655991 3.301166 11 H 3.838534 4.924859 3.426002 4.311533 3.312795 12 C 2.491126 3.406809 2.872994 3.933484 1.513196 13 H 3.420452 4.303387 3.840487 4.927154 2.149299 14 H 2.936220 3.647397 3.410608 4.357157 2.149922 15 H 2.888664 3.887635 2.124378 2.806865 3.054483 16 H 2.124937 2.807312 2.889469 3.889163 1.124869 6 7 8 9 10 6 H 0.000000 7 C 3.890521 0.000000 8 H 4.936239 1.121909 0.000000 9 C 3.484355 1.523033 2.167639 0.000000 10 H 4.063036 2.159313 2.355316 1.123271 0.000000 11 H 4.226337 2.159256 2.601474 1.122767 1.800144 12 C 2.156993 2.567006 3.491966 1.517688 2.156534 13 H 2.588749 3.320175 4.234998 2.166230 2.879351 14 H 2.342453 3.308504 4.071630 2.156958 2.233678 15 H 4.174621 1.125056 1.808775 2.173276 3.065659 16 H 1.808409 3.053023 4.173516 3.005146 3.968124 11 12 13 14 15 11 H 0.000000 12 C 2.166358 0.000000 13 H 2.261637 1.122558 0.000000 14 H 2.879800 1.123082 1.799959 0.000000 15 H 2.370265 3.012728 3.478987 3.975410 0.000000 16 H 3.470259 2.163832 2.357989 3.056821 2.866930 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 -0.563940 1.338638 -0.159265 2 1 0 -1.089322 2.248979 -0.476690 3 6 0 0.768898 1.235680 -0.159556 4 1 0 1.428421 2.053555 -0.478399 5 6 0 -1.392538 0.197342 0.302606 6 1 0 -2.449568 0.310435 -0.055260 7 6 0 1.410370 -0.020032 0.302256 8 1 0 2.471685 -0.073912 -0.057448 9 6 0 0.659627 -1.258152 -0.170052 10 1 0 0.997629 -1.501834 -1.213178 11 1 0 0.963245 -2.125398 0.475165 12 6 0 -0.853107 -1.135630 -0.168522 13 1 0 -1.290976 -1.942410 0.477632 14 1 0 -1.228724 -1.321108 -1.210550 15 1 0 1.440118 -0.007606 1.426850 16 1 0 -1.418371 0.212221 1.427080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6817320 4.6652985 2.6142513 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 145.2370308508 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998732 0.000878 -0.000464 0.050342 Ang= 5.77 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) = -0.109480580680E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 0.000028595 0.001583750 0.000135634 2 1 0.000060462 0.000268422 -0.000078831 3 6 -0.000651336 -0.001431934 0.000107560 4 1 0.000055872 -0.000215992 -0.000012359 5 6 0.003308458 0.001701938 0.000340798 6 1 0.000417246 0.000339198 0.000160198 7 6 -0.002127133 0.000740747 -0.001021992 8 1 -0.000141636 0.000334427 0.000126637 9 6 0.001836717 -0.001891047 0.000762626 10 1 0.000399955 -0.000087456 0.000229086 11 1 0.000569127 0.000015505 -0.000095295 12 6 -0.003078222 -0.001250992 -0.000559702 13 1 -0.000226598 -0.000125669 -0.000005096 14 1 -0.000174350 -0.000125708 -0.000247224 15 1 -0.000427707 -0.000081219 -0.000147712 16 1 0.000150550 0.000226032 0.000305670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308458 RMS 0.000975492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004010379 RMS 0.000629851 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -7.54D-05 DEPred=-1.14D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.6127D+00 6.9079D-01 Trust test= 6.60D-01 RLast= 2.30D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00967 0.01561 0.02180 0.02224 Eigenvalues --- 0.03364 0.03416 0.04126 0.04582 0.05285 Eigenvalues --- 0.05382 0.05740 0.05983 0.07243 0.08389 Eigenvalues --- 0.09128 0.09488 0.09733 0.10358 0.11920 Eigenvalues --- 0.12738 0.15942 0.15997 0.19321 0.20865 Eigenvalues --- 0.21176 0.22013 0.32386 0.33225 0.33384 Eigenvalues --- 0.33438 0.33509 0.33521 0.33539 0.33624 Eigenvalues --- 0.33691 0.34085 0.37216 0.41580 0.42383 Eigenvalues --- 0.51594 0.85396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.39127007D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51527 0.92881 -0.44408 Iteration 1 RMS(Cart)= 0.01038802 RMS(Int)= 0.00012862 Iteration 2 RMS(Cart)= 0.00006277 RMS(Int)= 0.00011802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07484 0.00022 -0.00039 0.00106 0.00068 2.07551 R2 2.52620 0.00189 0.00129 -0.00066 0.00063 2.52683 R3 2.80448 -0.00035 -0.00495 0.00465 -0.00030 2.80418 R4 2.07487 0.00016 -0.00041 0.00103 0.00062 2.07549 R5 2.80392 0.00004 -0.00455 0.00515 0.00060 2.80452 R6 2.11967 0.00027 0.00013 0.00064 0.00078 2.12045 R7 2.85953 0.00401 0.00676 0.00711 0.01388 2.87341 R8 2.12569 0.00032 -0.00081 0.00070 -0.00011 2.12559 R9 2.12010 -0.00036 -0.00017 0.00028 0.00011 2.12021 R10 2.87812 -0.00302 -0.00639 -0.00911 -0.01551 2.86260 R11 2.12605 -0.00019 -0.00106 0.00040 -0.00066 2.12539 R12 2.12268 -0.00029 -0.00070 0.00027 -0.00042 2.12225 R13 2.12172 -0.00046 -0.00103 0.00080 -0.00023 2.12149 R14 2.86801 0.00073 -0.00653 0.00775 0.00122 2.86923 R15 2.12133 0.00011 -0.00075 0.00113 0.00039 2.12171 R16 2.12232 0.00023 -0.00044 0.00058 0.00014 2.12246 A1 2.14228 0.00033 -0.00078 0.00058 -0.00004 2.14224 A2 2.04928 -0.00004 0.00057 -0.00280 -0.00207 2.04721 A3 2.09152 -0.00029 0.00024 0.00227 0.00211 2.09363 A4 2.14311 -0.00010 -0.00136 -0.00016 -0.00136 2.14175 A5 2.08996 0.00051 0.00133 0.00363 0.00458 2.09454 A6 2.05003 -0.00041 0.00004 -0.00345 -0.00324 2.04679 A7 1.92764 0.00002 0.00226 -0.00398 -0.00156 1.92608 A8 1.96222 -0.00090 -0.00095 0.00073 -0.00058 1.96164 A9 1.88995 0.00025 0.00092 -0.00164 -0.00066 1.88928 A10 1.90225 0.00084 -0.00198 0.00314 0.00128 1.90354 A11 1.87125 -0.00031 0.00090 -0.00088 -0.00003 1.87123 A12 1.90824 0.00011 -0.00107 0.00258 0.00159 1.90982 A13 1.92819 0.00004 0.00187 -0.00444 -0.00242 1.92577 A14 1.95882 0.00031 0.00143 0.00369 0.00479 1.96361 A15 1.88936 0.00014 0.00136 -0.00113 0.00027 1.88963 A16 1.90481 -0.00033 -0.00379 0.00090 -0.00273 1.90208 A17 1.87130 0.00005 0.00087 -0.00095 -0.00011 1.87119 A18 1.90921 -0.00021 -0.00175 0.00175 0.00003 1.90924 A19 1.89232 -0.00040 -0.00265 0.00109 -0.00146 1.89087 A20 1.89274 -0.00042 -0.00377 0.00163 -0.00203 1.89072 A21 2.01018 0.00066 0.00184 0.00294 0.00439 2.01456 A22 1.85952 0.00021 -0.00183 0.00331 0.00141 1.86093 A23 1.89481 -0.00010 0.00395 -0.00525 -0.00120 1.89361 A24 1.90849 0.00002 0.00213 -0.00358 -0.00128 1.90722 A25 2.01169 -0.00023 0.00078 0.00157 0.00199 2.01368 A26 1.89108 0.00025 -0.00259 0.00304 0.00055 1.89163 A27 1.89139 0.00018 -0.00199 0.00197 0.00006 1.89145 A28 1.90853 -0.00006 0.00210 -0.00361 -0.00135 1.90718 A29 1.89557 -0.00009 0.00340 -0.00586 -0.00237 1.89319 A30 1.85971 -0.00004 -0.00197 0.00314 0.00110 1.86082 D1 -0.00153 0.00029 0.00110 0.00125 0.00233 0.00081 D2 3.12585 0.00035 -0.00350 0.00344 -0.00008 3.12577 D3 -3.12733 0.00030 0.00460 -0.00211 0.00243 -3.12490 D4 0.00005 0.00036 -0.00001 0.00007 0.00001 0.00006 D5 0.32737 -0.00003 0.00835 0.00759 0.01595 0.34332 D6 2.45627 0.00044 0.00679 0.00928 0.01608 2.47234 D7 -1.71675 0.00018 0.00544 0.01186 0.01724 -1.69951 D8 -2.82919 -0.00003 0.00502 0.01081 0.01588 -2.81331 D9 -0.70028 0.00044 0.00346 0.01250 0.01600 -0.68428 D10 1.40988 0.00018 0.00211 0.01508 0.01717 1.42705 D11 2.82670 0.00003 -0.00322 -0.00875 -0.01203 2.81467 D12 0.69649 0.00021 -0.00072 -0.00930 -0.01012 0.68638 D13 -1.41235 0.00019 -0.00030 -0.01305 -0.01336 -1.42571 D14 -0.32836 0.00009 -0.00761 -0.00666 -0.01430 -0.34266 D15 -2.45857 0.00027 -0.00510 -0.00721 -0.01239 -2.47096 D16 1.71577 0.00025 -0.00469 -0.01096 -0.01563 1.70014 D17 0.66557 -0.00010 -0.00250 -0.01144 -0.01402 0.65155 D18 2.80982 -0.00014 -0.00117 -0.01272 -0.01396 2.79586 D19 -1.46202 0.00003 -0.00594 -0.00641 -0.01234 -1.47436 D20 2.80882 -0.00008 -0.00163 -0.01379 -0.01548 2.79333 D21 -1.33012 -0.00012 -0.00030 -0.01506 -0.01543 -1.34554 D22 0.68123 0.00006 -0.00507 -0.00875 -0.01381 0.66742 D23 -1.43406 0.00009 -0.00226 -0.01161 -0.01389 -1.44795 D24 0.71019 0.00005 -0.00093 -0.01289 -0.01383 0.69636 D25 2.72154 0.00022 -0.00570 -0.00657 -0.01221 2.70933 D26 1.46251 0.00007 0.00542 0.00591 0.01134 1.47385 D27 -2.80820 -0.00012 -0.00014 0.01125 0.01118 -2.79702 D28 -0.66377 0.00005 0.00105 0.00989 0.01101 -0.65276 D29 -0.68095 0.00005 0.00472 0.00843 0.01313 -0.66782 D30 1.33153 -0.00014 -0.00085 0.01376 0.01297 1.34449 D31 -2.80723 0.00002 0.00035 0.01241 0.01280 -2.79443 D32 -2.72333 0.00030 0.00680 0.00806 0.01480 -2.70852 D33 -0.71085 0.00011 0.00123 0.01339 0.01464 -0.69621 D34 1.43358 0.00028 0.00243 0.01204 0.01447 1.44806 D35 -0.00070 0.00003 0.00061 0.00063 0.00125 0.00054 D36 -2.13564 -0.00010 0.00182 -0.00167 0.00016 -2.13548 D37 2.12463 0.00004 0.00112 -0.00020 0.00088 2.12551 D38 -2.12563 0.00017 -0.00018 0.00118 0.00105 -2.12459 D39 2.02262 0.00005 0.00103 -0.00112 -0.00005 2.02257 D40 -0.00030 0.00018 0.00033 0.00036 0.00068 0.00038 D41 2.13531 -0.00004 -0.00137 0.00209 0.00072 2.13603 D42 0.00038 -0.00016 -0.00016 -0.00021 -0.00037 0.00000 D43 -2.02254 -0.00003 -0.00086 0.00126 0.00036 -2.02219 Item Value Threshold Converged? Maximum Force 0.004010 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.042873 0.001800 NO RMS Displacement 0.010381 0.001200 NO Predicted change in Energy=-9.177974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242112 0.668992 -0.274021 2 1 0 2.081627 1.262037 -0.661070 3 6 0 1.240452 -0.668150 -0.274258 4 1 0 2.079058 -1.262684 -0.660958 5 6 0 0.084418 1.411306 0.283379 6 1 0 0.082067 2.469080 -0.091056 7 6 0 0.081344 -1.409036 0.282590 8 1 0 0.078340 -2.466742 -0.091650 9 6 0 -1.242657 -0.759899 -0.064297 10 1 0 -1.554997 -1.116446 -1.082410 11 1 0 -2.017870 -1.131242 0.657840 12 6 0 -1.244093 0.758432 -0.064267 13 1 0 -2.020096 1.128283 0.657970 14 1 0 -1.557570 1.114018 -1.082486 15 1 0 0.194580 -1.451972 1.400756 16 1 0 0.198862 1.454259 1.401529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098314 0.000000 3 C 1.337143 2.140752 0.000000 4 H 2.140461 2.524722 1.098302 0.000000 5 C 1.483906 2.214296 2.443667 3.467071 0.000000 6 H 2.149301 2.404186 3.349273 4.270694 1.122093 7 C 2.444463 3.467889 1.484089 2.214172 2.820344 8 H 3.349695 4.270971 2.149136 2.403485 3.896144 9 C 2.873985 3.936397 2.493658 3.412123 2.568294 10 H 3.415421 4.365747 2.944251 3.661333 3.307959 11 H 3.838839 4.926782 3.420515 4.305963 3.320299 12 C 2.496640 3.416168 2.872664 3.935008 1.520541 13 H 3.423675 4.310671 3.837628 4.925378 2.156246 14 H 2.947860 3.666504 3.414422 4.364798 2.156407 15 H 2.898395 3.895885 2.124593 2.799598 3.075554 16 H 2.124260 2.799298 2.897894 3.894967 1.124812 6 7 8 9 10 6 H 0.000000 7 C 3.896075 0.000000 8 H 4.935824 1.121966 0.000000 9 C 3.490260 1.514823 2.158494 0.000000 10 H 4.064328 2.150918 2.339379 1.123048 0.000000 11 H 4.234725 2.150507 2.596033 1.122645 1.800816 12 C 2.164656 2.564179 3.485875 1.518331 2.156025 13 H 2.603434 3.315863 4.229606 2.165943 2.878202 14 H 2.346814 3.303827 4.059532 2.155793 2.230466 15 H 4.196763 1.124705 1.808465 2.165871 3.056094 16 H 1.808677 3.076409 4.197423 3.021443 3.981771 11 12 13 14 15 11 H 0.000000 12 C 2.165880 0.000000 13 H 2.259526 1.122762 0.000000 14 H 2.877812 1.123155 1.800921 0.000000 15 H 2.355786 3.016946 3.480551 3.977540 0.000000 16 H 3.485942 2.171372 2.362820 3.061233 2.906235 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 -0.721737 1.263920 -0.156495 2 1 0 -1.350198 2.108911 -0.468460 3 6 0 0.614324 1.317704 -0.156269 4 1 0 1.172460 2.210974 -0.467427 5 6 0 -1.413795 0.031942 0.296564 6 1 0 -2.471759 0.018683 -0.077106 7 6 0 1.404248 0.145834 0.296789 8 1 0 2.459974 0.219578 -0.075783 9 6 0 0.809271 -1.168306 -0.165520 10 1 0 1.175167 -1.374885 -1.207001 11 1 0 1.214634 -1.987944 0.485790 12 6 0 -0.707696 -1.232661 -0.166307 13 1 0 -1.042857 -2.083811 0.484697 14 1 0 -1.053275 -1.469874 -1.208316 15 1 0 1.446039 0.162011 1.420602 16 1 0 -1.457870 0.045763 1.420428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6781702 4.6606918 2.6066822 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 145.1879322716 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998188 0.000309 0.000543 -0.060172 Ang= 6.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109779720025E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-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 -0.000608173 0.000863770 0.000177348 2 1 -0.000014454 0.000044354 -0.000026610 3 6 -0.000226549 -0.000955293 0.000183645 4 1 -0.000010203 -0.000075471 -0.000061632 5 6 -0.000666822 -0.000585968 -0.000920272 6 1 -0.000054470 -0.000198215 0.000234972 7 6 0.002505991 -0.000842719 -0.000134742 8 1 0.000269289 -0.000189758 0.000249523 9 6 -0.002015983 0.001140219 -0.000232948 10 1 -0.000166892 -0.000008749 -0.000168042 11 1 -0.000117090 0.000061094 -0.000121611 12 6 0.000849720 0.000697013 0.000533248 13 1 0.000339059 0.000005012 -0.000175802 14 1 0.000170984 0.000133276 0.000107472 15 1 0.000041500 -0.000181039 0.000308687 16 1 -0.000295905 0.000092475 0.000046764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505991 RMS 0.000620831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621617 RMS 0.000372955 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 10 11 12 DE= -2.99D-05 DEPred=-9.18D-05 R= 3.26D-01 Trust test= 3.26D-01 RLast= 8.06D-02 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.00967 0.01557 0.02180 0.02224 Eigenvalues --- 0.03359 0.03420 0.04116 0.04603 0.05283 Eigenvalues --- 0.05389 0.05827 0.05985 0.07474 0.08421 Eigenvalues --- 0.09154 0.09510 0.09755 0.10404 0.11964 Eigenvalues --- 0.12739 0.15997 0.15998 0.19940 0.20907 Eigenvalues --- 0.21697 0.31380 0.32396 0.33240 0.33419 Eigenvalues --- 0.33508 0.33509 0.33522 0.33571 0.33637 Eigenvalues --- 0.33715 0.36886 0.40385 0.41942 0.42551 Eigenvalues --- 0.50448 0.83790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.02282550D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59880 0.34707 0.09593 -0.04179 Iteration 1 RMS(Cart)= 0.00353501 RMS(Int)= 0.00000897 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07551 0.00002 -0.00032 0.00022 -0.00010 2.07541 R2 2.52683 0.00087 -0.00012 0.00135 0.00123 2.52806 R3 2.80418 -0.00032 -0.00037 -0.00082 -0.00119 2.80299 R4 2.07549 0.00005 -0.00030 0.00022 -0.00008 2.07541 R5 2.80452 -0.00055 -0.00069 -0.00084 -0.00154 2.80299 R6 2.12045 -0.00027 -0.00031 -0.00030 -0.00062 2.11983 R7 2.87341 -0.00148 -0.00479 0.00110 -0.00369 2.86971 R8 2.12559 0.00002 -0.00002 0.00032 0.00030 2.12589 R9 2.12021 0.00009 -0.00008 -0.00030 -0.00038 2.11983 R10 2.86260 0.00262 0.00557 0.00157 0.00714 2.86974 R11 2.12539 0.00032 0.00018 0.00033 0.00050 2.12589 R12 2.12225 0.00020 0.00010 0.00002 0.00013 2.12238 R13 2.12149 -0.00002 -0.00002 -0.00051 -0.00052 2.12097 R14 2.86923 0.00018 -0.00114 0.00062 -0.00052 2.86871 R15 2.12171 -0.00035 -0.00023 -0.00051 -0.00074 2.12097 R16 2.12246 -0.00010 -0.00009 0.00001 -0.00008 2.12237 A1 2.14224 -0.00013 -0.00003 -0.00005 -0.00008 2.14216 A2 2.04721 -0.00020 0.00095 -0.00083 0.00012 2.04734 A3 2.09363 0.00034 -0.00091 0.00090 -0.00003 2.09360 A4 2.14175 0.00012 0.00043 -0.00003 0.00041 2.14216 A5 2.09454 -0.00013 -0.00178 0.00086 -0.00094 2.09359 A6 2.04679 0.00001 0.00136 -0.00081 0.00055 2.04734 A7 1.92608 0.00003 0.00090 0.00009 0.00100 1.92708 A8 1.96164 0.00020 0.00006 -0.00038 -0.00033 1.96131 A9 1.88928 0.00011 0.00038 0.00134 0.00172 1.89101 A10 1.90354 -0.00017 -0.00066 0.00131 0.00066 1.90420 A11 1.87123 -0.00003 0.00008 -0.00136 -0.00127 1.86995 A12 1.90982 -0.00015 -0.00077 -0.00109 -0.00186 1.90797 A13 1.92577 0.00002 0.00121 0.00010 0.00132 1.92709 A14 1.96361 -0.00051 -0.00184 -0.00048 -0.00234 1.96127 A15 1.88963 0.00018 0.00005 0.00134 0.00139 1.89101 A16 1.90208 0.00050 0.00076 0.00136 0.00212 1.90420 A17 1.87119 -0.00023 0.00011 -0.00135 -0.00124 1.86995 A18 1.90924 0.00005 -0.00022 -0.00104 -0.00125 1.90799 A19 1.89087 0.00011 0.00033 -0.00071 -0.00038 1.89049 A20 1.89072 0.00018 0.00046 -0.00022 0.00024 1.89096 A21 2.01456 -0.00020 -0.00166 0.00056 -0.00111 2.01346 A22 1.86093 -0.00008 -0.00077 0.00047 -0.00030 1.86063 A23 1.89361 0.00000 0.00091 -0.00016 0.00076 1.89437 A24 1.90722 -0.00001 0.00076 0.00006 0.00083 1.90804 A25 2.01368 0.00031 -0.00081 0.00061 -0.00022 2.01346 A26 1.89163 -0.00020 -0.00045 -0.00023 -0.00068 1.89095 A27 1.89145 -0.00023 -0.00021 -0.00076 -0.00097 1.89048 A28 1.90718 0.00004 0.00078 0.00007 0.00087 1.90805 A29 1.89319 0.00001 0.00132 -0.00016 0.00117 1.89436 A30 1.86082 0.00006 -0.00066 0.00047 -0.00019 1.86063 D1 0.00081 -0.00017 -0.00082 0.00001 -0.00080 0.00001 D2 3.12577 -0.00021 -0.00024 0.00141 0.00117 3.12694 D3 -3.12490 -0.00016 -0.00058 -0.00144 -0.00202 -3.12692 D4 0.00006 -0.00021 -0.00001 -0.00005 -0.00004 0.00002 D5 0.34332 -0.00011 -0.00601 -0.00124 -0.00725 0.33607 D6 2.47234 -0.00018 -0.00616 0.00024 -0.00591 2.46644 D7 -1.69951 -0.00016 -0.00684 -0.00044 -0.00728 -1.70679 D8 -2.81331 -0.00011 -0.00624 0.00014 -0.00609 -2.81940 D9 -0.68428 -0.00018 -0.00639 0.00163 -0.00476 -0.68904 D10 1.42705 -0.00016 -0.00707 0.00094 -0.00613 1.42092 D11 2.81467 0.00011 0.00489 -0.00016 0.00474 2.81941 D12 0.68638 -0.00019 0.00433 -0.00164 0.00269 0.68907 D13 -1.42571 -0.00005 0.00574 -0.00094 0.00480 -1.42091 D14 -0.34266 0.00008 0.00543 0.00117 0.00660 -0.33606 D15 -2.47096 -0.00023 0.00487 -0.00031 0.00456 -2.46640 D16 1.70014 -0.00009 0.00627 0.00039 0.00667 1.70681 D17 0.65155 -0.00002 0.00568 -0.00172 0.00396 0.65551 D18 2.79586 0.00009 0.00580 -0.00137 0.00442 2.80028 D19 -1.47436 -0.00006 0.00467 -0.00134 0.00333 -1.47103 D20 2.79333 0.00003 0.00641 -0.00093 0.00548 2.79881 D21 -1.34554 0.00014 0.00653 -0.00058 0.00594 -1.33960 D22 0.66742 -0.00001 0.00540 -0.00055 0.00485 0.67228 D23 -1.44795 -0.00019 0.00570 -0.00243 0.00327 -1.44468 D24 0.69636 -0.00008 0.00582 -0.00208 0.00373 0.70009 D25 2.70933 -0.00023 0.00469 -0.00205 0.00264 2.71197 D26 1.47385 0.00000 -0.00433 0.00132 -0.00300 1.47084 D27 -2.79702 0.00006 -0.00482 0.00139 -0.00344 -2.80046 D28 -0.65276 0.00005 -0.00463 0.00169 -0.00294 -0.65570 D29 -0.66782 -0.00004 -0.00517 0.00055 -0.00461 -0.67244 D30 1.34449 0.00001 -0.00566 0.00061 -0.00504 1.33945 D31 -2.79443 0.00000 -0.00547 0.00092 -0.00455 -2.79898 D32 -2.70852 -0.00007 -0.00561 0.00199 -0.00363 -2.71215 D33 -0.69621 -0.00002 -0.00611 0.00205 -0.00406 -0.70027 D34 1.44806 -0.00003 -0.00592 0.00235 -0.00356 1.44449 D35 0.00054 -0.00001 -0.00043 0.00002 -0.00041 0.00013 D36 -2.13548 0.00000 0.00012 -0.00016 -0.00004 -2.13553 D37 2.12551 -0.00010 -0.00025 -0.00068 -0.00093 2.12458 D38 -2.12459 -0.00002 -0.00042 0.00068 0.00026 -2.12432 D39 2.02257 -0.00001 0.00014 0.00050 0.00063 2.02320 D40 0.00038 -0.00011 -0.00024 -0.00002 -0.00026 0.00013 D41 2.13603 0.00008 -0.00042 0.00018 -0.00024 2.13579 D42 0.00000 0.00009 0.00013 -0.00001 0.00013 0.00013 D43 -2.02219 -0.00001 -0.00024 -0.00052 -0.00076 -2.02295 Item Value Threshold Converged? Maximum Force 0.002622 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.013915 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-1.763332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240487 0.668764 -0.275440 2 1 0 2.077882 1.262591 -0.665719 3 6 0 1.240369 -0.669029 -0.275389 4 1 0 2.077658 -1.263038 -0.665616 5 6 0 0.083795 1.409511 0.284448 6 1 0 0.081901 2.468877 -0.084469 7 6 0 0.083533 -1.409516 0.284540 8 1 0 0.081450 -2.468912 -0.084286 9 6 0 -1.243324 -0.758910 -0.065197 10 1 0 -1.553893 -1.115952 -1.083752 11 1 0 -2.019608 -1.130249 0.655359 12 6 0 -1.243199 0.759148 -0.065151 13 1 0 -2.019328 1.130581 0.655526 14 1 0 -1.553837 1.116300 -1.083644 15 1 0 0.195694 -1.448143 1.403239 16 1 0 0.195996 1.448216 1.403140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098262 0.000000 3 C 1.337793 2.141248 0.000000 4 H 2.141250 2.525629 1.098261 0.000000 5 C 1.483279 2.213772 2.443646 3.467078 0.000000 6 H 2.149232 2.403522 3.350366 4.271764 1.121767 7 C 2.443638 3.467070 1.483277 2.213773 2.819026 8 H 3.350361 4.271759 2.149231 2.403524 3.895913 9 C 2.872590 3.934145 2.494191 3.412267 2.566232 10 H 3.412791 4.361423 2.942973 3.658502 3.306351 11 H 3.838105 4.925480 3.421471 4.306994 3.318472 12 C 2.494210 3.412289 2.872629 3.934194 1.518586 13 H 3.421456 4.306999 3.838075 4.925457 2.153747 14 H 2.943082 3.658613 3.412955 4.361623 2.153947 15 H 2.896696 3.895035 2.125125 2.802894 3.070895 16 H 2.125120 2.802879 2.896705 3.895036 1.124971 6 7 8 9 10 6 H 0.000000 7 C 3.895908 0.000000 8 H 4.937790 1.121766 0.000000 9 C 3.489299 1.518602 2.163214 0.000000 10 H 4.065144 2.153965 2.346013 1.123115 0.000000 11 H 4.232895 2.153763 2.598757 1.122368 1.800444 12 C 2.163201 2.566243 3.489331 1.518058 2.156404 13 H 2.598806 3.318395 4.232841 2.166057 2.878998 14 H 2.345945 3.306456 4.065295 2.156401 2.232252 15 H 4.191572 1.124971 1.807693 2.168437 3.058844 16 H 1.807692 3.070919 4.191593 3.016465 3.977650 11 12 13 14 15 11 H 0.000000 12 C 2.166049 0.000000 13 H 2.260830 1.122370 0.000000 14 H 2.878898 1.123112 1.800443 0.000000 15 H 2.359649 3.016407 3.480692 3.977664 0.000000 16 H 3.480884 2.168404 2.359550 3.058787 2.896359 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 -0.668488 1.291425 -0.157170 2 1 0 -1.262133 2.160138 -0.471975 3 6 0 0.669305 1.291016 -0.157146 4 1 0 1.263496 2.159365 -0.471924 5 6 0 -1.409486 0.089972 0.298405 6 1 0 -2.468851 0.120887 -0.069226 7 6 0 1.409540 0.089099 0.298438 8 1 0 2.468939 0.119364 -0.069145 9 6 0 0.758653 -1.201554 -0.167086 10 1 0 1.115635 -1.421048 -1.209090 11 1 0 1.129820 -2.038510 0.482105 12 6 0 -0.759405 -1.201108 -0.167011 13 1 0 -1.131010 -2.037762 0.482324 14 1 0 -1.116617 -1.420525 -1.208950 15 1 0 1.448184 0.102033 1.422670 16 1 0 -1.448174 0.102962 1.422635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779808 4.6616533 2.6084897 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 145.1958961543 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.000102 -0.000201 0.020833 Ang= -2.39 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) = -0.109958165653E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.000011757 -0.000009931 -0.000004800 2 1 0.000044511 0.000019788 -0.000023516 3 6 -0.000010933 0.000011338 -0.000004479 4 1 0.000044723 -0.000019634 -0.000023877 5 6 0.000049324 -0.000016620 -0.000135559 6 1 0.000024512 0.000038861 0.000063626 7 6 0.000039476 0.000020961 -0.000138563 8 1 0.000023556 -0.000038922 0.000063627 9 6 -0.000070740 -0.000222334 0.000058402 10 1 0.000003846 0.000010079 -0.000032573 11 1 -0.000006657 0.000026585 -0.000005171 12 6 -0.000076385 0.000216876 0.000055609 13 1 -0.000006817 -0.000027806 -0.000005787 14 1 0.000001702 -0.000010214 -0.000034523 15 1 -0.000025424 -0.000065643 0.000082995 16 1 -0.000022937 0.000066618 0.000084589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222334 RMS 0.000065008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216953 RMS 0.000036805 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 10 11 12 13 DE= -1.78D-05 DEPred=-1.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 2.6127D+00 8.5886D-02 Trust test= 1.01D+00 RLast= 2.86D-02 DXMaxT set to 1.55D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00968 0.01559 0.02181 0.02224 Eigenvalues --- 0.03360 0.03421 0.04119 0.04578 0.05285 Eigenvalues --- 0.05322 0.05779 0.05992 0.07681 0.08413 Eigenvalues --- 0.09147 0.09496 0.09744 0.10171 0.11958 Eigenvalues --- 0.12729 0.15997 0.16028 0.19926 0.20893 Eigenvalues --- 0.21469 0.31525 0.32405 0.33234 0.33288 Eigenvalues --- 0.33420 0.33509 0.33522 0.33543 0.33638 Eigenvalues --- 0.33723 0.37500 0.41006 0.42107 0.42376 Eigenvalues --- 0.51722 0.82368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.28912082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15788 -0.06871 -0.05460 -0.06628 0.03170 Iteration 1 RMS(Cart)= 0.00045359 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07541 0.00005 0.00007 0.00010 0.00017 2.07558 R2 2.52806 0.00006 0.00016 -0.00012 0.00003 2.52810 R3 2.80299 0.00006 0.00014 -0.00008 0.00006 2.80305 R4 2.07541 0.00005 0.00007 0.00010 0.00017 2.07558 R5 2.80299 0.00006 0.00014 -0.00008 0.00006 2.80305 R6 2.11983 0.00002 -0.00004 0.00007 0.00003 2.11987 R7 2.86971 0.00008 0.00017 -0.00012 0.00005 2.86977 R8 2.12589 0.00008 0.00010 0.00016 0.00026 2.12614 R9 2.11983 0.00002 -0.00004 0.00008 0.00004 2.11987 R10 2.86974 0.00007 0.00020 -0.00013 0.00007 2.86981 R11 2.12589 0.00008 0.00010 0.00016 0.00025 2.12614 R12 2.12238 0.00003 0.00003 0.00002 0.00005 2.12243 R13 2.12097 -0.00001 -0.00003 -0.00005 -0.00008 2.12089 R14 2.86871 0.00022 0.00049 0.00012 0.00061 2.86933 R15 2.12097 -0.00001 -0.00003 -0.00006 -0.00009 2.12088 R16 2.12237 0.00003 0.00003 0.00002 0.00005 2.12243 A1 2.14216 -0.00003 0.00004 -0.00016 -0.00013 2.14203 A2 2.04734 0.00000 -0.00021 0.00011 -0.00011 2.04723 A3 2.09360 0.00003 0.00017 0.00004 0.00023 2.09384 A4 2.14216 -0.00003 0.00004 -0.00016 -0.00013 2.14203 A5 2.09359 0.00003 0.00016 0.00004 0.00023 2.09383 A6 2.04734 0.00000 -0.00020 0.00011 -0.00010 2.04724 A7 1.92708 0.00001 -0.00014 0.00020 0.00005 1.92713 A8 1.96131 -0.00003 -0.00004 0.00008 0.00007 1.96137 A9 1.89101 0.00003 0.00015 0.00024 0.00038 1.89139 A10 1.90420 0.00004 0.00036 0.00004 0.00039 1.90459 A11 1.86995 -0.00005 -0.00027 -0.00051 -0.00077 1.86918 A12 1.90797 -0.00001 -0.00008 -0.00009 -0.00017 1.90780 A13 1.92709 0.00001 -0.00014 0.00021 0.00006 1.92714 A14 1.96127 -0.00003 -0.00004 0.00009 0.00007 1.96134 A15 1.89101 0.00003 0.00015 0.00024 0.00038 1.89140 A16 1.90420 0.00004 0.00036 0.00005 0.00040 1.90460 A17 1.86995 -0.00005 -0.00027 -0.00051 -0.00077 1.86918 A18 1.90799 -0.00001 -0.00007 -0.00011 -0.00018 1.90781 A19 1.89049 0.00000 0.00000 -0.00002 -0.00003 1.89046 A20 1.89096 0.00002 0.00013 0.00017 0.00029 1.89125 A21 2.01346 0.00000 0.00009 -0.00001 0.00010 2.01356 A22 1.86063 0.00001 0.00021 0.00002 0.00023 1.86086 A23 1.89437 -0.00002 -0.00027 -0.00005 -0.00033 1.89404 A24 1.90804 -0.00001 -0.00014 -0.00011 -0.00025 1.90779 A25 2.01346 0.00000 0.00009 0.00000 0.00011 2.01357 A26 1.89095 0.00002 0.00013 0.00017 0.00029 1.89124 A27 1.89048 0.00000 -0.00001 -0.00001 -0.00002 1.89046 A28 1.90805 -0.00001 -0.00013 -0.00012 -0.00026 1.90779 A29 1.89436 -0.00002 -0.00027 -0.00005 -0.00033 1.89404 A30 1.86063 0.00001 0.00021 0.00002 0.00023 1.86086 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 3.12694 -0.00001 0.00043 -0.00039 0.00003 3.12698 D3 -3.12692 0.00001 -0.00043 0.00040 -0.00003 -3.12695 D4 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 D5 0.33607 -0.00003 -0.00032 0.00030 -0.00002 0.33605 D6 2.46644 0.00001 0.00001 0.00055 0.00057 2.46700 D7 -1.70679 0.00001 0.00000 0.00066 0.00066 -1.70613 D8 -2.81940 -0.00003 0.00009 -0.00009 0.00000 -2.81940 D9 -0.68904 0.00000 0.00043 0.00017 0.00059 -0.68844 D10 1.42092 0.00000 0.00041 0.00027 0.00069 1.42161 D11 2.81941 0.00003 -0.00009 0.00009 0.00000 2.81941 D12 0.68907 0.00000 -0.00043 -0.00018 -0.00061 0.68846 D13 -1.42091 0.00000 -0.00041 -0.00027 -0.00068 -1.42159 D14 -0.33606 0.00003 0.00031 -0.00028 0.00003 -0.33602 D15 -2.46640 -0.00001 -0.00002 -0.00055 -0.00057 -2.46697 D16 1.70681 0.00000 -0.00001 -0.00064 -0.00064 1.70617 D17 0.65551 -0.00001 -0.00045 -0.00018 -0.00062 0.65489 D18 2.80028 -0.00001 -0.00046 -0.00020 -0.00066 2.79962 D19 -1.47103 0.00001 -0.00015 -0.00010 -0.00025 -1.47128 D20 2.79881 0.00000 -0.00040 0.00017 -0.00023 2.79859 D21 -1.33960 0.00001 -0.00042 0.00014 -0.00027 -1.33987 D22 0.67228 0.00003 -0.00010 0.00025 0.00014 0.67242 D23 -1.44468 -0.00003 -0.00056 -0.00047 -0.00103 -1.44571 D24 0.70009 -0.00003 -0.00058 -0.00049 -0.00107 0.69902 D25 2.71197 -0.00001 -0.00026 -0.00039 -0.00066 2.71131 D26 1.47084 -0.00001 0.00015 0.00010 0.00025 1.47109 D27 -2.80046 0.00001 0.00046 0.00020 0.00066 -2.79979 D28 -0.65570 0.00002 0.00044 0.00019 0.00063 -0.65507 D29 -0.67244 -0.00003 0.00010 -0.00026 -0.00016 -0.67259 D30 1.33945 -0.00001 0.00042 -0.00016 0.00026 1.33970 D31 -2.79898 0.00000 0.00040 -0.00017 0.00022 -2.79875 D32 -2.71215 0.00001 0.00026 0.00039 0.00065 -2.71150 D33 -0.70027 0.00003 0.00058 0.00049 0.00106 -0.69920 D34 1.44449 0.00004 0.00055 0.00048 0.00103 1.44552 D35 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00013 D36 -2.13553 -0.00002 -0.00012 -0.00014 -0.00026 -2.13578 D37 2.12458 -0.00001 -0.00015 -0.00006 -0.00021 2.12437 D38 -2.12432 0.00001 0.00015 0.00007 0.00021 -2.12411 D39 2.02320 -0.00001 0.00002 -0.00006 -0.00004 2.02316 D40 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 D41 2.13579 0.00002 0.00012 0.00013 0.00025 2.13604 D42 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D43 -2.02295 0.00001 -0.00003 0.00008 0.00005 -2.02290 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-2.588690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240521 0.668774 -0.275350 2 1 0 2.078145 1.262534 -0.665494 3 6 0 1.240406 -0.669038 -0.275298 4 1 0 2.077928 -1.262975 -0.665391 5 6 0 0.083810 1.409832 0.284163 6 1 0 0.082184 2.469188 -0.084843 7 6 0 0.083549 -1.409841 0.284253 8 1 0 0.081735 -2.469232 -0.084655 9 6 0 -1.243390 -0.759073 -0.065030 10 1 0 -1.554124 -1.115771 -1.083684 11 1 0 -2.019660 -1.130125 0.655622 12 6 0 -1.243257 0.759310 -0.064984 13 1 0 -2.019368 1.130454 0.655790 14 1 0 -1.554066 1.116122 -1.083576 15 1 0 0.195427 -1.449404 1.403081 16 1 0 0.195739 1.449482 1.402985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098352 0.000000 3 C 1.337812 2.141268 0.000000 4 H 2.141270 2.525509 1.098352 0.000000 5 C 1.483308 2.213801 2.443852 3.467284 0.000000 6 H 2.149309 2.403545 3.350554 4.271893 1.121785 7 C 2.443845 3.467278 1.483309 2.213807 2.819674 8 H 3.350556 4.271896 2.149317 2.403559 3.896559 9 C 2.872768 3.934468 2.494306 3.412551 2.566621 10 H 3.412923 4.361719 2.943205 3.659021 3.306434 11 H 3.838167 4.925664 3.421585 4.307313 3.318727 12 C 2.494314 3.412559 2.872803 3.934513 1.518615 13 H 3.421556 4.307301 3.838127 4.925632 2.153954 14 H 2.943308 3.659123 3.413090 4.361921 2.153976 15 H 2.897591 3.895926 2.125538 2.803060 3.072405 16 H 2.125531 2.803035 2.897600 3.895926 1.125106 6 7 8 9 10 6 H 0.000000 7 C 3.896550 0.000000 8 H 4.938420 1.121786 0.000000 9 C 3.489872 1.518639 2.163559 0.000000 10 H 4.065356 2.153996 2.346476 1.123141 0.000000 11 H 4.233330 2.153983 2.599438 1.122325 1.800587 12 C 2.163532 2.566632 3.489910 1.518383 2.156459 13 H 2.599474 3.318644 4.233276 2.166110 2.878845 14 H 2.346394 3.306543 4.065520 2.156458 2.231893 15 H 4.193102 1.125104 1.807300 2.168433 3.058797 16 H 1.807299 3.072438 4.193135 3.017262 3.978199 11 12 13 14 15 11 H 0.000000 12 C 2.166111 0.000000 13 H 2.260579 1.122324 0.000000 14 H 2.878752 1.123141 1.800584 0.000000 15 H 2.359500 3.017192 3.481297 3.978205 0.000000 16 H 3.481510 2.168405 2.359402 3.058747 2.898886 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 -0.668537 1.291438 -0.157028 2 1 0 -1.262140 2.160359 -0.471649 3 6 0 0.669275 1.291073 -0.157003 4 1 0 1.263368 2.159669 -0.471598 5 6 0 -1.409811 0.089962 0.298132 6 1 0 -2.469165 0.121132 -0.069563 7 6 0 1.409863 0.089174 0.298162 8 1 0 2.469254 0.119759 -0.069477 9 6 0 0.758850 -1.201605 -0.166959 10 1 0 1.115495 -1.421208 -1.209084 11 1 0 1.129757 -2.038566 0.482300 12 6 0 -0.759532 -1.201197 -0.166883 13 1 0 -1.130822 -2.037873 0.482522 14 1 0 -1.116398 -1.420749 -1.208943 15 1 0 1.449442 0.101778 1.422500 16 1 0 -1.449444 0.102631 1.422468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778401 4.6603733 2.6078523 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 145.1886594966 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\rw1813\Imperial Third Year\Y3 COMP\1412 Part 2\IRS_optimization_mim_envelope.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 -0.000015 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) = -0.109961421788E-01 A.U. after 8 cycles NFock= 7 Conv=0.43D-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 -0.000023018 0.000000805 0.000012770 2 1 0.000000507 -0.000009672 -0.000002595 3 6 -0.000024948 -0.000001274 0.000012759 4 1 0.000000164 0.000009826 -0.000002605 5 6 0.000033432 -0.000040706 -0.000028026 6 1 -0.000000692 0.000008881 0.000011598 7 6 0.000019656 0.000047368 -0.000032005 8 1 -0.000001711 -0.000006652 0.000011504 9 6 0.000000627 -0.000030807 0.000003385 10 1 0.000001785 -0.000001140 -0.000001985 11 1 0.000002606 0.000002546 -0.000001951 12 6 -0.000011744 0.000022441 -0.000000076 13 1 0.000000222 -0.000002577 -0.000001321 14 1 0.000000354 0.000000410 -0.000002996 15 1 0.000000624 -0.000012141 0.000010425 16 1 0.000002137 0.000012692 0.000011118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047368 RMS 0.000015467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029969 RMS 0.000007071 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 10 11 12 13 14 DE= -3.26D-07 DEPred=-2.59D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.74D-03 DXMaxT set to 1.55D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00245 0.00968 0.01557 0.02181 0.02224 Eigenvalues --- 0.03359 0.03394 0.04118 0.04433 0.04865 Eigenvalues --- 0.05285 0.05645 0.05991 0.07769 0.08413 Eigenvalues --- 0.09148 0.09529 0.09745 0.10154 0.11959 Eigenvalues --- 0.12763 0.15997 0.15999 0.19929 0.20895 Eigenvalues --- 0.21196 0.31560 0.32203 0.32704 0.33332 Eigenvalues --- 0.33420 0.33509 0.33522 0.33543 0.33637 Eigenvalues --- 0.33749 0.36664 0.40938 0.41996 0.42249 Eigenvalues --- 0.53443 0.84030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.67605233D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12239 -0.13035 0.00062 -0.00040 0.00773 Iteration 1 RMS(Cart)= 0.00019821 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 R2 2.52810 -0.00002 0.00000 -0.00001 -0.00001 2.52809 R3 2.80305 -0.00003 -0.00001 -0.00006 -0.00007 2.80298 R4 2.07558 0.00000 0.00000 -0.00001 -0.00001 2.07557 R5 2.80305 -0.00003 0.00000 -0.00007 -0.00007 2.80298 R6 2.11987 0.00000 -0.00001 0.00002 0.00001 2.11987 R7 2.86977 0.00001 0.00006 -0.00003 0.00003 2.86980 R8 2.12614 0.00001 0.00004 0.00001 0.00005 2.12619 R9 2.11987 0.00000 -0.00001 0.00001 0.00000 2.11987 R10 2.86981 -0.00001 0.00002 -0.00003 -0.00001 2.86980 R11 2.12614 0.00001 0.00004 0.00001 0.00005 2.12619 R12 2.12243 0.00000 0.00001 0.00000 0.00000 2.12243 R13 2.12089 0.00000 -0.00002 0.00000 -0.00002 2.12087 R14 2.86933 0.00002 0.00004 0.00004 0.00007 2.86940 R15 2.12088 0.00000 -0.00002 0.00000 -0.00002 2.12087 R16 2.12243 0.00000 0.00001 -0.00001 0.00000 2.12243 A1 2.14203 -0.00001 0.00001 -0.00004 -0.00004 2.14199 A2 2.04723 0.00001 0.00006 0.00003 0.00009 2.04732 A3 2.09384 0.00001 -0.00007 0.00001 -0.00005 2.09379 A4 2.14203 -0.00001 0.00000 -0.00004 -0.00004 2.14200 A5 2.09383 0.00001 -0.00006 0.00001 -0.00005 2.09378 A6 2.04724 0.00001 0.00006 0.00003 0.00009 2.04732 A7 1.92713 0.00000 0.00007 0.00002 0.00009 1.92722 A8 1.96137 0.00000 -0.00006 0.00001 -0.00004 1.96133 A9 1.89139 0.00000 0.00006 0.00000 0.00006 1.89145 A10 1.90459 0.00000 0.00007 -0.00003 0.00004 1.90463 A11 1.86918 -0.00001 -0.00010 -0.00007 -0.00016 1.86902 A12 1.90780 0.00001 -0.00005 0.00006 0.00001 1.90781 A13 1.92714 0.00000 0.00007 0.00001 0.00008 1.92722 A14 1.96134 0.00000 -0.00005 0.00001 -0.00004 1.96130 A15 1.89140 0.00000 0.00006 0.00000 0.00006 1.89146 A16 1.90460 0.00000 0.00007 -0.00003 0.00004 1.90464 A17 1.86918 -0.00001 -0.00010 -0.00007 -0.00016 1.86902 A18 1.90781 0.00000 -0.00005 0.00006 0.00001 1.90781 A19 1.89046 0.00000 0.00001 -0.00001 0.00000 1.89046 A20 1.89125 0.00000 0.00005 -0.00001 0.00004 1.89129 A21 2.01356 -0.00001 -0.00007 -0.00001 -0.00008 2.01348 A22 1.86086 0.00000 -0.00001 0.00003 0.00003 1.86089 A23 1.89404 0.00000 0.00002 0.00000 0.00002 1.89406 A24 1.90779 0.00000 0.00001 -0.00001 0.00000 1.90779 A25 2.01357 -0.00001 -0.00007 -0.00001 -0.00008 2.01349 A26 1.89124 0.00000 0.00005 -0.00001 0.00004 1.89128 A27 1.89046 0.00000 0.00001 -0.00001 0.00000 1.89046 A28 1.90779 0.00000 0.00001 -0.00001 0.00001 1.90779 A29 1.89404 0.00000 0.00001 0.00000 0.00001 1.89405 A30 1.86086 0.00000 -0.00001 0.00003 0.00003 1.86088 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12698 0.00000 0.00005 0.00004 0.00008 3.12706 D3 -3.12695 0.00000 -0.00004 -0.00004 -0.00009 -3.12704 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.33605 0.00000 -0.00042 0.00000 -0.00042 0.33563 D6 2.46700 0.00000 -0.00032 -0.00001 -0.00033 2.46667 D7 -1.70613 0.00000 -0.00038 0.00007 -0.00031 -1.70644 D8 -2.81940 -0.00001 -0.00038 0.00004 -0.00034 -2.81974 D9 -0.68844 0.00000 -0.00028 0.00002 -0.00025 -0.68870 D10 1.42161 0.00000 -0.00034 0.00011 -0.00023 1.42138 D11 2.81941 0.00001 0.00039 -0.00004 0.00035 2.81976 D12 0.68846 0.00001 0.00029 -0.00002 0.00027 0.68873 D13 -1.42159 0.00000 0.00035 -0.00011 0.00024 -1.42135 D14 -0.33602 0.00000 0.00043 0.00000 0.00043 -0.33560 D15 -2.46697 0.00001 0.00033 0.00002 0.00035 -2.46662 D16 1.70617 0.00000 0.00039 -0.00007 0.00032 1.70648 D17 0.65489 0.00000 0.00026 -0.00003 0.00023 0.65512 D18 2.79962 0.00000 0.00026 -0.00005 0.00022 2.79983 D19 -1.47128 0.00000 0.00029 -0.00002 0.00027 -1.47101 D20 2.79859 0.00000 0.00036 -0.00002 0.00034 2.79893 D21 -1.33987 0.00000 0.00036 -0.00004 0.00032 -1.33955 D22 0.67242 0.00000 0.00039 -0.00001 0.00038 0.67279 D23 -1.44571 0.00000 0.00026 -0.00009 0.00018 -1.44553 D24 0.69902 0.00000 0.00026 -0.00010 0.00016 0.69918 D25 2.71131 0.00000 0.00029 -0.00008 0.00021 2.71152 D26 1.47109 0.00000 -0.00029 0.00002 -0.00027 1.47082 D27 -2.79979 0.00000 -0.00027 0.00005 -0.00022 -2.80002 D28 -0.65507 0.00000 -0.00027 0.00002 -0.00024 -0.65531 D29 -0.67259 0.00000 -0.00039 0.00001 -0.00038 -0.67297 D30 1.33970 0.00000 -0.00037 0.00004 -0.00033 1.33938 D31 -2.79875 0.00000 -0.00037 0.00002 -0.00035 -2.79910 D32 -2.71150 0.00000 -0.00028 0.00007 -0.00021 -2.71171 D33 -0.69920 0.00001 -0.00026 0.00010 -0.00016 -0.69936 D34 1.44552 0.00000 -0.00026 0.00008 -0.00018 1.44535 D35 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D36 -2.13578 0.00000 -0.00002 0.00002 0.00000 -2.13578 D37 2.12437 0.00000 -0.00003 -0.00001 -0.00004 2.12433 D38 -2.12411 0.00000 0.00003 0.00002 0.00005 -2.12407 D39 2.02316 0.00000 0.00001 0.00004 0.00004 2.02321 D40 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D41 2.13604 0.00000 0.00002 -0.00002 0.00000 2.13604 D42 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D43 -2.02290 0.00000 -0.00001 -0.00004 -0.00004 -2.02294 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.341158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3378 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0984 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4833 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1218 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5186 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1251 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1218 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5186 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1251 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1231 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1223 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5184 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1223 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1231 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7293 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.2976 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.968 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7295 -DE/DX = 0.0 ! ! A5 A(1,3,7) 119.9674 -DE/DX = 0.0 ! ! A6 A(4,3,7) 117.298 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.4167 -DE/DX = 0.0 ! ! A8 A(1,5,12) 112.3784 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.3685 -DE/DX = 0.0 ! ! A10 A(6,5,12) 109.125 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.096 -DE/DX = 0.0 ! ! A12 A(12,5,16) 109.3088 -DE/DX = 0.0 ! ! A13 A(3,7,8) 110.4172 -DE/DX = 0.0 ! ! A14 A(3,7,9) 112.3764 -DE/DX = 0.0 ! ! A15 A(3,7,15) 108.369 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.1254 -DE/DX = 0.0 ! ! A17 A(8,7,15) 107.0961 -DE/DX = 0.0 ! ! A18 A(9,7,15) 109.3093 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.3154 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.3606 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.3684 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6194 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5204 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3083 -DE/DX = 0.0 ! ! A25 A(5,12,9) 115.3692 -DE/DX = 0.0 ! ! A26 A(5,12,13) 108.36 -DE/DX = 0.0 ! ! A27 A(5,12,14) 108.3155 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.3083 -DE/DX = 0.0 ! ! A29 A(9,12,14) 108.5203 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.6193 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 179.1627 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.1612 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 19.2541 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 141.3489 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) -97.7539 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -161.5397 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) -39.4449 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) 81.4523 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 161.5401 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) 39.4459 -DE/DX = 0.0 ! ! D13 D(1,3,7,15) -81.4511 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -19.2527 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) -141.3469 -DE/DX = 0.0 ! ! D16 D(4,3,7,15) 97.7561 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) 37.5224 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) 160.4062 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) -84.2981 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 160.3472 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -76.7691 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 38.5266 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -82.8329 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 40.0509 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 155.3466 -DE/DX = 0.0 ! ! D26 D(3,7,9,10) 84.2875 -DE/DX = 0.0 ! ! D27 D(3,7,9,11) -160.4164 -DE/DX = 0.0 ! ! D28 D(3,7,9,12) -37.5326 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -38.5368 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 76.7594 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -160.3568 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -155.3574 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -40.0613 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 82.8225 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) 0.0072 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -122.3715 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 121.7176 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -121.7027 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 115.9187 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0077 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 122.3861 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0075 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -115.9035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240521 0.668774 -0.275350 2 1 0 2.078145 1.262534 -0.665494 3 6 0 1.240406 -0.669038 -0.275298 4 1 0 2.077928 -1.262975 -0.665391 5 6 0 0.083810 1.409832 0.284163 6 1 0 0.082184 2.469188 -0.084843 7 6 0 0.083549 -1.409841 0.284253 8 1 0 0.081735 -2.469232 -0.084655 9 6 0 -1.243390 -0.759073 -0.065030 10 1 0 -1.554124 -1.115771 -1.083684 11 1 0 -2.019660 -1.130125 0.655622 12 6 0 -1.243257 0.759310 -0.064984 13 1 0 -2.019368 1.130454 0.655790 14 1 0 -1.554066 1.116122 -1.083576 15 1 0 0.195427 -1.449404 1.403081 16 1 0 0.195739 1.449482 1.402985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098352 0.000000 3 C 1.337812 2.141268 0.000000 4 H 2.141270 2.525509 1.098352 0.000000 5 C 1.483308 2.213801 2.443852 3.467284 0.000000 6 H 2.149309 2.403545 3.350554 4.271893 1.121785 7 C 2.443845 3.467278 1.483309 2.213807 2.819674 8 H 3.350556 4.271896 2.149317 2.403559 3.896559 9 C 2.872768 3.934468 2.494306 3.412551 2.566621 10 H 3.412923 4.361719 2.943205 3.659021 3.306434 11 H 3.838167 4.925664 3.421585 4.307313 3.318727 12 C 2.494314 3.412559 2.872803 3.934513 1.518615 13 H 3.421556 4.307301 3.838127 4.925632 2.153954 14 H 2.943308 3.659123 3.413090 4.361921 2.153976 15 H 2.897591 3.895926 2.125538 2.803060 3.072405 16 H 2.125531 2.803035 2.897600 3.895926 1.125106 6 7 8 9 10 6 H 0.000000 7 C 3.896550 0.000000 8 H 4.938420 1.121786 0.000000 9 C 3.489872 1.518639 2.163559 0.000000 10 H 4.065356 2.153996 2.346476 1.123141 0.000000 11 H 4.233330 2.153983 2.599438 1.122325 1.800587 12 C 2.163532 2.566632 3.489910 1.518383 2.156459 13 H 2.599474 3.318644 4.233276 2.166110 2.878845 14 H 2.346394 3.306543 4.065520 2.156458 2.231893 15 H 4.193102 1.125104 1.807300 2.168433 3.058797 16 H 1.807299 3.072438 4.193135 3.017262 3.978199 11 12 13 14 15 11 H 0.000000 12 C 2.166111 0.000000 13 H 2.260579 1.122324 0.000000 14 H 2.878752 1.123141 1.800584 0.000000 15 H 2.359500 3.017192 3.481297 3.978205 0.000000 16 H 3.481510 2.168405 2.359402 3.058747 2.898886 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 -0.668537 1.291438 -0.157028 2 1 0 -1.262140 2.160359 -0.471649 3 6 0 0.669275 1.291073 -0.157003 4 1 0 1.263368 2.159669 -0.471598 5 6 0 -1.409811 0.089962 0.298132 6 1 0 -2.469165 0.121132 -0.069563 7 6 0 1.409863 0.089174 0.298162 8 1 0 2.469254 0.119759 -0.069477 9 6 0 0.758850 -1.201605 -0.166959 10 1 0 1.115495 -1.421208 -1.209084 11 1 0 1.129757 -2.038566 0.482300 12 6 0 -0.759532 -1.201197 -0.166883 13 1 0 -1.130822 -2.037873 0.482522 14 1 0 -1.116398 -1.420749 -1.208943 15 1 0 1.449442 0.101778 1.422500 16 1 0 -1.449444 0.102631 1.422468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778401 4.6603733 2.6078523 ********************************************************************** 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 -- -1.42111 -1.15811 -1.15421 -0.88321 -0.83653 Alpha occ. eigenvalues -- -0.64853 -0.62431 -0.60062 -0.53231 -0.50162 Alpha occ. eigenvalues -- -0.50149 -0.47879 -0.47294 -0.42285 -0.42034 Alpha occ. eigenvalues -- -0.39663 -0.35150 Alpha virt. eigenvalues -- 0.04864 0.13672 0.14324 0.14437 0.15820 Alpha virt. eigenvalues -- 0.15986 0.16472 0.16615 0.17325 0.17801 Alpha virt. eigenvalues -- 0.18071 0.18462 0.18972 0.19434 0.19521 Alpha virt. eigenvalues -- 0.21309 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167149 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.876130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876129 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129227 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917533 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 4.129228 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917532 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149821 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922331 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924637 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149821 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 0.924638 0.000000 0.000000 0.000000 14 H 0.000000 0.922332 0.000000 0.000000 15 H 0.000000 0.000000 0.913170 0.000000 16 H 0.000000 0.000000 0.000000 0.913171 Mulliken charges: 1 1 C -0.167149 2 H 0.123870 3 C -0.167150 4 H 0.123871 5 C -0.129227 6 H 0.082467 7 C -0.129228 8 H 0.082468 9 C -0.149821 10 H 0.077669 11 H 0.075363 12 C -0.149821 13 H 0.075362 14 H 0.077668 15 H 0.086830 16 H 0.086829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043279 3 C -0.043280 5 C 0.040069 7 C 0.040070 9 C 0.003211 12 C 0.003209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2123 Z= 0.1187 Tot= 0.2433 N-N= 1.451886594966D+02 E-N=-2.459479443279D+02 KE=-2.164114257267D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RAM1|ZDO|C6H10|RW1813|14-Dec-2015| 0||# opt ram1 geom=connectivity||Title Card Required||0,1|C,1.24052069 68,0.6687740538,-0.2753501653|H,2.0781445292,1.2625337176,-0.665493968 2|C,1.2404061585,-0.6690376703,-0.275297815|H,2.0779275269,-1.26297480 02,-0.6653913432|C,0.0838098688,1.4098324773,0.2841633178|H,0.08218365 32,2.4691879337,-0.0848429864|C,0.0835489698,-1.4098411594,0.284252628 8|H,0.0817350942,-2.4692315906,-0.084655032|C,-1.2433901298,-0.7590725 079,-0.0650298071|H,-1.5541236939,-1.1157710182,-1.0836838242|H,-2.019 6596824,-1.130124846,0.6556218284|C,-1.2432574434,0.7593101972,-0.0649 842778|H,-2.01936797,1.1304537259,0.6557901688|H,-1.5540660754,1.11612 21614,-1.0835755112|H,0.1954265631,-1.4494042958,1.4030814901|H,0.1957 389343,1.4494816215,1.4029852965||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0109961|RMSD=4.251e-009|RMSF=1.547e-005|Dipole=-0.0790866,0.00001 38,0.0539006|PG=C01 [X(C6H10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:23:46 2015.