Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10748. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full ----------------------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77073 -1.26409 -0.03546 H -1.28571 -1.74414 -0.9554 H -0.97264 -1.97257 0.85204 C 0.77003 -1.16448 -0.31563 H 1.31164 -2.13334 0.03154 H 0.96468 -1.08439 -1.45571 C 1.39463 0.07404 0.37829 H 1.27365 -0.00304 1.48905 H 2.48454 0.12707 0.18422 C 0.68923 1.30116 -0.12984 H 1.30489 2.14239 -0.42633 C -0.64843 1.30155 -0.2099 H -1.22357 2.14313 -0.58644 C -1.4346 0.1149 0.25821 H -2.46445 0.12853 -0.17602 H -1.57377 0.21794 1.36897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1584 estimate D2E/DX2 ! ! R2 R(1,3) 1.1534 estimate D2E/DX2 ! ! R3 R(1,4) 1.5692 estimate D2E/DX2 ! ! R4 R(1,14) 1.5584 estimate D2E/DX2 ! ! R5 R(4,5) 1.163 estimate D2E/DX2 ! ! R6 R(4,6) 1.1593 estimate D2E/DX2 ! ! R7 R(4,7) 1.551 estimate D2E/DX2 ! ! R8 R(7,8) 1.12 estimate D2E/DX2 ! ! R9 R(7,9) 1.1083 estimate D2E/DX2 ! ! R10 R(7,10) 1.5039 estimate D2E/DX2 ! ! R11 R(10,11) 1.0838 estimate D2E/DX2 ! ! R12 R(10,12) 1.34 estimate D2E/DX2 ! ! R13 R(12,13) 1.0867 estimate D2E/DX2 ! ! R14 R(12,14) 1.4984 estimate D2E/DX2 ! ! R15 R(14,15) 1.1177 estimate D2E/DX2 ! ! R16 R(14,16) 1.1242 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.1817 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7239 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.0851 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.3803 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.9031 estimate D2E/DX2 ! ! A6 A(4,1,14) 113.313 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.5543 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.1708 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.4829 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.8372 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.129 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.4928 estimate D2E/DX2 ! ! A13 A(4,7,8) 110.1976 estimate D2E/DX2 ! ! A14 A(4,7,9) 110.8479 estimate D2E/DX2 ! ! A15 A(4,7,10) 108.151 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.45 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.9125 estimate D2E/DX2 ! ! A18 A(9,7,10) 111.2884 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.3439 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.2516 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.3998 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.3158 estimate D2E/DX2 ! ! A23 A(10,12,14) 120.3199 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.3517 estimate D2E/DX2 ! ! A25 A(1,14,12) 114.733 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.2741 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.6653 estimate D2E/DX2 ! ! A28 A(12,14,15) 110.6334 estimate D2E/DX2 ! ! A29 A(12,14,16) 107.5196 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.5847 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -89.1054 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 27.5257 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 148.0375 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 26.9875 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 143.6187 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -95.8696 estimate D2E/DX2 ! ! D7 D(14,1,4,5) 149.428 estimate D2E/DX2 ! ! D8 D(14,1,4,6) -93.9408 estimate D2E/DX2 ! ! D9 D(14,1,4,7) 26.5709 estimate D2E/DX2 ! ! D10 D(2,1,14,12) -101.8681 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 23.0285 estimate D2E/DX2 ! ! D12 D(2,1,14,16) 137.7711 estimate D2E/DX2 ! ! D13 D(3,1,14,12) 142.6527 estimate D2E/DX2 ! ! D14 D(3,1,14,15) -92.4508 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 22.2918 estimate D2E/DX2 ! ! D16 D(4,1,14,12) 19.3956 estimate D2E/DX2 ! ! D17 D(4,1,14,15) 144.2921 estimate D2E/DX2 ! ! D18 D(4,1,14,16) -100.9652 estimate D2E/DX2 ! ! D19 D(1,4,7,8) 61.7059 estimate D2E/DX2 ! ! D20 D(1,4,7,9) 179.2846 estimate D2E/DX2 ! ! D21 D(1,4,7,10) -58.4603 estimate D2E/DX2 ! ! D22 D(5,4,7,8) -61.3942 estimate D2E/DX2 ! ! D23 D(5,4,7,9) 56.1846 estimate D2E/DX2 ! ! D24 D(5,4,7,10) 178.4396 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -176.8027 estimate D2E/DX2 ! ! D26 D(6,4,7,9) -59.2239 estimate D2E/DX2 ! ! D27 D(6,4,7,10) 63.0311 estimate D2E/DX2 ! ! D28 D(4,7,10,11) -133.6946 estimate D2E/DX2 ! ! D29 D(4,7,10,12) 45.5375 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 105.9608 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -74.8071 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -11.7098 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 167.5223 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -178.6685 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 2.6657 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.5145 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -178.1514 estimate D2E/DX2 ! ! D38 D(10,12,14,1) -37.086 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -161.2655 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 83.9058 estimate D2E/DX2 ! ! D41 D(13,12,14,1) 144.1581 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 19.9786 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -94.8501 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 -0.770734 -1.264088 -0.035458 2 1 0 -1.285706 -1.744142 -0.955403 3 1 0 -0.972641 -1.972572 0.852041 4 6 0 0.770026 -1.164481 -0.315626 5 1 0 1.311644 -2.133339 0.031540 6 1 0 0.964682 -1.084393 -1.455708 7 6 0 1.394629 0.074040 0.378288 8 1 0 1.273648 -0.003038 1.489054 9 1 0 2.484542 0.127070 0.184218 10 6 0 0.689227 1.301158 -0.129837 11 1 0 1.304894 2.142393 -0.426330 12 6 0 -0.648429 1.301547 -0.209895 13 1 0 -1.223572 2.143133 -0.586444 14 6 0 -1.434598 0.114895 0.258207 15 1 0 -2.464448 0.128528 -0.176016 16 1 0 -1.573774 0.217935 1.368973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.158424 0.000000 3 H 1.153417 1.848525 0.000000 4 C 1.569190 2.229654 2.247965 0.000000 5 H 2.257517 2.805665 2.432494 1.162996 0.000000 6 H 2.249682 2.397878 3.141304 1.159350 1.852721 7 C 2.578870 3.502672 3.164969 1.550993 2.235988 8 H 2.844975 3.944250 3.054614 2.204417 2.581467 9 H 3.546886 4.360612 4.099585 2.203977 2.551166 10 C 2.953114 3.722334 3.800421 2.473949 3.494169 11 H 4.008132 4.700668 4.873842 3.351679 4.300183 12 C 2.574465 3.199707 3.457264 2.846838 3.962148 13 H 3.481063 3.905240 4.367062 3.871445 5.009734 14 C 1.558380 2.225092 2.218910 2.612748 3.556372 15 H 2.197226 2.346011 2.774349 3.486142 4.406585 16 H 2.194013 3.055397 2.329571 3.200367 3.955105 6 7 8 9 10 6 H 0.000000 7 C 2.211416 0.000000 8 H 3.152207 1.119990 0.000000 9 H 2.543025 1.108326 1.784878 0.000000 10 C 2.743112 1.503862 2.159464 2.168010 0.000000 11 H 3.404043 2.221159 2.876203 2.413683 1.083804 12 C 3.137975 2.454958 2.877977 3.369010 1.340050 13 H 3.995122 3.473734 3.892281 4.290517 2.139208 14 C 3.183134 2.832069 2.977161 3.919857 2.463418 15 H 3.855868 3.899064 4.094280 4.962084 3.364946 16 H 4.014803 3.132663 2.858507 4.228691 2.922495 11 12 13 14 15 11 H 0.000000 12 C 2.137601 0.000000 13 H 2.533531 1.086667 0.000000 14 C 3.476227 1.498441 2.207197 0.000000 15 H 4.280917 2.162186 2.401428 1.117733 0.000000 16 H 3.900433 2.126806 2.766349 1.124183 1.785577 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 -1.170273 -0.903150 -0.044395 2 1 0 -1.818103 -1.163534 -0.968767 3 1 0 -1.618942 -1.493421 0.839148 4 6 0 0.304657 -1.364323 -0.316900 5 1 0 0.459091 -2.463987 0.028713 6 1 0 0.521818 -1.357127 -1.455707 7 6 0 1.329161 -0.435301 0.385161 8 1 0 1.181990 -0.466149 1.495012 9 1 0 2.366206 -0.777799 0.196438 10 6 0 1.115856 0.964633 -0.121086 11 1 0 1.994837 1.528455 -0.411131 12 6 0 -0.131467 1.446780 -0.207424 13 1 0 -0.362825 2.439844 -0.583114 14 6 0 -1.294883 0.621707 0.251968 15 1 0 -2.248187 1.006185 -0.187026 16 1 0 -1.394183 0.765449 1.362493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877129 4.5067912 2.5736044 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 145.6716995858 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=895192. 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(RPM6) = 0.553092514241E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.05882 -0.93475 -0.92476 -0.78460 -0.74559 Alpha occ. eigenvalues -- -0.62626 -0.61131 -0.57443 -0.50677 -0.49407 Alpha occ. eigenvalues -- -0.49136 -0.46895 -0.46332 -0.41804 -0.40891 Alpha occ. eigenvalues -- -0.39425 -0.34635 Alpha virt. eigenvalues -- 0.05476 0.14885 0.15527 0.17137 0.17174 Alpha virt. eigenvalues -- 0.18519 0.19592 0.20745 0.21243 0.22203 Alpha virt. eigenvalues -- 0.22520 0.22719 0.23061 0.23380 0.23802 Alpha virt. eigenvalues -- 0.24122 0.24606 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05882 -0.93475 -0.92476 -0.78460 -0.74559 1 1 C 1S 0.30484 0.22969 0.41923 -0.22705 -0.35622 2 1PX 0.07051 -0.09987 0.04811 -0.08258 0.19745 3 1PY 0.06716 0.12473 -0.05755 0.19626 -0.00729 4 1PZ 0.00635 0.02386 -0.00930 0.08539 -0.04634 5 2 H 1S 0.10810 0.10547 0.18157 -0.13699 -0.19733 6 3 H 1S 0.11048 0.09805 0.18798 -0.10163 -0.22009 7 4 C 1S 0.31693 -0.22197 0.39876 -0.24619 0.36256 8 1PX -0.00512 -0.15315 -0.08335 0.18919 0.15826 9 1PY 0.09416 -0.02770 -0.02015 0.08887 -0.09584 10 1PZ 0.04032 -0.03245 0.01898 0.09110 -0.04421 11 5 H 1S 0.10473 -0.09855 0.18219 -0.12680 0.21602 12 6 H 1S 0.12315 -0.09489 0.15590 -0.13972 0.19881 13 7 C 1S 0.36948 -0.45818 0.05688 0.37116 -0.02988 14 1PX -0.08257 -0.02342 -0.05146 0.12106 -0.09482 15 1PY 0.04841 0.00201 -0.17392 -0.00938 -0.25276 16 1PZ -0.04794 0.03284 -0.00643 0.09890 -0.04530 17 8 H 1S 0.15194 -0.18308 0.03011 0.21339 -0.02805 18 9 H 1S 0.13089 -0.22300 0.02957 0.22430 -0.01478 19 10 C 1S 0.39646 -0.21000 -0.40007 -0.17168 -0.29707 20 1PX -0.11317 -0.11915 0.10480 0.12579 -0.18592 21 1PY -0.06025 0.13377 -0.12342 -0.22315 0.02541 22 1PZ 0.02308 -0.03322 0.01742 0.10959 -0.02412 23 11 H 1S 0.12669 -0.10685 -0.17734 -0.10213 -0.21684 24 12 C 1S 0.39150 0.21364 -0.41385 -0.18407 0.26062 25 1PX 0.04438 -0.18737 -0.15112 -0.24473 -0.20573 26 1PY -0.11487 -0.01030 -0.02085 -0.07378 0.08354 27 1PZ 0.03742 0.02653 -0.00003 0.08445 -0.00937 28 13 H 1S 0.12491 0.11017 -0.18460 -0.10841 0.19482 29 14 C 1S 0.35486 0.48182 0.04460 0.34635 0.05168 30 1PX 0.09378 -0.02082 -0.08834 -0.10061 0.09921 31 1PY -0.02240 0.01164 -0.17450 0.07606 0.26967 32 1PZ -0.02623 -0.01522 0.00966 0.07398 -0.02948 33 15 H 1S 0.12618 0.23199 0.02658 0.20153 0.03345 34 16 H 1S 0.14455 0.20773 0.01889 0.20689 0.01783 6 7 8 9 10 O O O O O Eigenvalues -- -0.62626 -0.61131 -0.57443 -0.50677 -0.49407 1 1 C 1S 0.18623 0.04390 -0.06053 -0.01909 -0.07251 2 1PX -0.05078 -0.21582 0.05819 0.17867 -0.02821 3 1PY -0.13422 -0.13879 -0.13743 -0.27373 0.14973 4 1PZ 0.06244 -0.06163 0.39682 -0.22736 -0.20921 5 2 H 1S 0.08874 0.15596 -0.24622 0.09650 0.07660 6 3 H 1S 0.17402 0.09376 0.21539 -0.08404 -0.20802 7 4 C 1S -0.18673 -0.01538 0.07429 0.01938 0.04560 8 1PX -0.08977 0.06739 -0.00236 -0.36446 0.03164 9 1PY 0.06758 -0.20328 -0.24644 -0.17263 -0.12924 10 1PZ 0.24770 -0.04692 0.26299 -0.08365 0.16816 11 5 H 1S -0.08674 0.11750 0.24856 0.07677 0.15577 12 6 H 1S -0.25146 0.03459 -0.14186 0.01876 -0.09431 13 7 C 1S 0.18717 0.05774 -0.07564 -0.03562 -0.01247 14 1PX 0.00513 0.32559 -0.07786 0.01633 -0.25131 15 1PY -0.10889 -0.13999 -0.08923 0.36873 -0.08065 16 1PZ 0.30266 0.02380 0.18396 0.27880 0.37006 17 8 H 1S 0.28026 0.01859 0.10366 0.17217 0.28358 18 9 H 1S 0.07991 0.25827 -0.08780 -0.12634 -0.21265 19 10 C 1S -0.24062 -0.01609 0.06212 0.05300 0.05965 20 1PX -0.25645 0.30217 0.03292 0.23515 -0.12590 21 1PY -0.01179 0.19948 0.22762 -0.11773 0.18357 22 1PZ 0.09922 -0.10638 0.04675 0.23703 0.00622 23 11 H 1S -0.27748 0.24014 0.12143 0.08240 0.02486 24 12 C 1S 0.25236 0.05893 -0.05533 -0.01614 -0.08157 25 1PX -0.04829 -0.10444 0.15908 -0.27847 0.23074 26 1PY 0.14163 0.39663 0.08367 -0.01877 -0.07393 27 1PZ -0.03358 -0.16270 0.13575 0.19326 -0.05884 28 13 H 1S 0.22389 0.32024 -0.03432 -0.02467 -0.12066 29 14 C 1S -0.21189 -0.01586 0.03831 -0.00108 0.04325 30 1PX 0.19367 -0.27230 -0.04351 0.12793 -0.33271 31 1PY -0.02269 0.11433 0.01104 0.34559 -0.05932 32 1PZ -0.08260 -0.08275 0.42937 0.00301 -0.29257 33 15 H 1S -0.19014 0.19756 -0.07049 0.00677 0.30965 34 16 H 1S -0.16044 -0.03238 0.31423 0.02689 -0.17406 11 12 13 14 15 O O O O O Eigenvalues -- -0.49136 -0.46895 -0.46332 -0.41804 -0.40891 1 1 C 1S 0.05127 0.05051 0.01693 -0.01315 -0.01727 2 1PX 0.37470 0.16256 0.08048 -0.13239 -0.40524 3 1PY 0.14921 0.29820 0.13707 0.29124 0.07117 4 1PZ 0.13290 -0.09317 -0.20960 0.33186 -0.17511 5 2 H 1S -0.23713 -0.04096 0.08411 -0.22148 0.28843 6 3 H 1S -0.06610 -0.19598 -0.19374 0.12542 -0.02151 7 4 C 1S 0.07814 -0.02144 0.02953 -0.01410 -0.01545 8 1PX -0.15853 -0.11986 -0.06146 0.10925 0.42684 9 1PY 0.31039 -0.16858 0.28175 -0.26318 -0.01145 10 1PZ 0.26603 -0.00352 -0.32871 -0.31201 0.11052 11 5 H 1S -0.13913 0.10018 -0.28027 0.13970 0.07529 12 6 H 1S -0.17433 -0.02575 0.25622 0.25979 -0.03398 13 7 C 1S 0.00699 -0.08312 0.02705 -0.03051 0.01526 14 1PX -0.24863 0.36012 -0.05927 -0.01459 -0.35528 15 1PY -0.02010 -0.22286 -0.05835 0.32199 -0.10314 16 1PZ -0.04814 0.17875 0.23355 0.18655 -0.02640 17 8 H 1S -0.00734 0.05928 0.20447 0.13210 0.03132 18 9 H 1S -0.15972 0.25147 -0.04429 -0.13972 -0.24409 19 10 C 1S -0.00856 -0.04868 -0.07445 0.00367 0.00621 20 1PX 0.35320 0.10016 -0.01343 0.06328 0.23282 21 1PY 0.00518 0.30659 0.18048 -0.17202 0.04471 22 1PZ -0.12709 -0.09369 0.08370 0.13501 0.02225 23 11 H 1S 0.24230 0.18415 0.00051 -0.06172 0.18749 24 12 C 1S -0.05512 0.03021 -0.04093 0.02357 0.00840 25 1PX -0.23106 -0.06096 0.17161 -0.08657 -0.23376 26 1PY 0.21133 -0.21669 0.30289 0.12694 0.00755 27 1PZ -0.18333 0.07244 0.04314 -0.09508 0.12128 28 13 H 1S 0.20345 -0.15279 0.15306 0.16275 0.01757 29 14 C 1S 0.02013 0.10533 -0.02328 0.01818 -0.00160 30 1PX 0.02093 0.37778 -0.08405 0.05773 0.29885 31 1PY -0.09542 -0.21996 -0.16240 -0.32379 -0.00187 32 1PZ -0.14450 -0.08479 0.36778 -0.16297 0.07319 33 15 H 1S 0.01537 -0.22925 -0.11129 -0.07164 -0.24131 34 16 H 1S -0.10644 -0.05669 0.26186 -0.15712 0.03955 16 17 18 19 20 O O V V V Eigenvalues -- -0.39425 -0.34635 0.05476 0.14885 0.15527 1 1 C 1S -0.02127 0.04656 -0.03736 0.14874 0.07662 2 1PX -0.06280 0.03178 0.01485 0.14104 0.49274 3 1PY -0.23262 0.08545 -0.08644 0.31512 -0.39205 4 1PZ 0.27316 0.06474 -0.01995 0.04986 -0.12520 5 2 H 1S -0.12371 -0.05612 0.01592 0.12057 0.04023 6 3 H 1S 0.29951 0.01837 0.01192 0.09287 0.03867 7 4 C 1S -0.00115 0.05198 0.04522 0.07086 -0.17110 8 1PX 0.08973 0.06138 0.07782 0.32658 0.51257 9 1PY 0.24936 0.10073 0.05392 0.24145 -0.15819 10 1PZ -0.28216 0.05007 0.04009 0.14510 -0.07215 11 5 H 1S -0.27270 -0.04061 -0.02743 0.14105 -0.09605 12 6 H 1S 0.25851 -0.01541 -0.00025 0.02904 -0.04629 13 7 C 1S -0.02271 -0.00670 -0.01595 -0.05553 -0.03114 14 1PX -0.07079 0.02764 0.02057 0.22357 0.10546 15 1PY -0.21951 -0.05920 0.00525 0.43650 -0.03370 16 1PZ 0.20700 -0.16793 0.00277 0.08264 0.02193 17 8 H 1S 0.17978 -0.17058 -0.10654 0.00718 0.03598 18 9 H 1S -0.04166 0.06630 0.02816 -0.03122 -0.14106 19 10 C 1S -0.02283 0.00269 0.00485 -0.08759 0.01700 20 1PX 0.04810 0.03446 0.05237 0.00160 0.07736 21 1PY 0.24741 0.23163 0.24158 0.21898 -0.08550 22 1PZ -0.11702 0.59278 0.64178 -0.11975 -0.01882 23 11 H 1S 0.16760 -0.00929 -0.00272 -0.12665 -0.05743 24 12 C 1S 0.00985 0.00376 -0.00303 -0.08346 -0.06534 25 1PX -0.09070 0.05541 -0.05386 0.15304 0.16124 26 1PY -0.23857 0.22038 -0.25209 0.15907 0.04971 27 1PZ 0.05322 0.58812 -0.63846 -0.09367 0.03071 28 13 H 1S -0.19312 -0.01158 0.00715 -0.13116 0.08181 29 14 C 1S 0.00064 -0.00967 0.01300 -0.05094 0.14210 30 1PX 0.05725 -0.04894 0.00627 0.13471 0.18909 31 1PY 0.25034 -0.03253 -0.02174 0.42555 -0.24299 32 1PZ -0.18940 -0.19716 0.00893 -0.00978 -0.11093 33 15 H 1S 0.09524 0.09849 -0.04309 0.00784 0.14672 34 16 H 1S -0.13458 -0.19678 0.11882 0.01180 0.06247 21 22 23 24 25 V V V V V Eigenvalues -- 0.17137 0.17174 0.18519 0.19592 0.20745 1 1 C 1S -0.18619 -0.10622 -0.24384 0.04799 -0.13462 2 1PX -0.12193 -0.10466 -0.29406 0.09941 -0.00868 3 1PY -0.35250 -0.10957 -0.12725 -0.03481 -0.00240 4 1PZ -0.00026 -0.11093 0.06730 0.44812 0.06386 5 2 H 1S 0.00282 -0.12464 0.05121 0.39166 0.13474 6 3 H 1S -0.11187 0.09455 -0.04717 -0.38306 0.03769 7 4 C 1S 0.17452 -0.09004 0.21899 -0.10525 -0.05029 8 1PX 0.07577 -0.23555 -0.16501 -0.05062 -0.06592 9 1PY 0.22807 -0.11125 0.13466 -0.28358 0.34444 10 1PZ 0.18070 -0.21225 0.30775 0.12054 -0.27702 11 5 H 1S 0.02639 0.07759 -0.13518 -0.22337 0.43154 12 6 H 1S 0.03604 -0.13111 0.20179 0.23174 -0.24786 13 7 C 1S 0.00942 0.26247 -0.13029 0.11150 -0.05660 14 1PX 0.11039 -0.27561 0.15347 -0.18350 0.00951 15 1PY 0.46598 0.15816 -0.06637 0.06845 -0.03714 16 1PZ 0.01743 -0.32544 0.22257 -0.09556 -0.01443 17 8 H 1S 0.00588 0.11785 -0.12987 -0.02435 0.05593 18 9 H 1S 0.05156 0.06436 -0.01522 0.09792 0.01372 19 10 C 1S -0.17568 -0.15920 0.05914 -0.05996 -0.10933 20 1PX -0.10514 -0.01660 0.21381 -0.04405 0.07715 21 1PY 0.28025 0.33544 -0.19529 0.12725 -0.06044 22 1PZ -0.15656 -0.07447 0.00342 -0.01251 0.05058 23 11 H 1S 0.05252 -0.06867 -0.15278 0.01722 0.06959 24 12 C 1S 0.12926 -0.16189 -0.11442 -0.03245 -0.01690 25 1PX -0.22982 0.20578 0.36626 -0.00826 0.12246 26 1PY -0.08190 0.23194 0.08281 0.03821 -0.16229 27 1PZ 0.11329 -0.10499 -0.01655 -0.06742 0.00504 28 13 H 1S -0.05011 -0.09789 0.11389 -0.04179 0.18910 29 14 C 1S 0.05896 0.20900 0.19549 0.02041 -0.03862 30 1PX -0.14720 0.29515 0.33308 0.14474 0.23374 31 1PY -0.43887 0.00839 -0.04264 0.04074 -0.09681 32 1PZ 0.01641 -0.23070 -0.17245 0.21626 0.31373 33 15 H 1S -0.01750 -0.00675 0.08359 0.20290 0.39286 34 16 H 1S -0.02796 0.12428 0.06450 -0.24768 -0.27460 26 27 28 29 30 V V V V V Eigenvalues -- 0.21243 0.22203 0.22520 0.22719 0.23061 1 1 C 1S -0.08776 -0.04177 0.48807 -0.05329 -0.06212 2 1PX 0.13256 0.09195 -0.22918 0.08000 0.04063 3 1PY 0.03084 -0.13090 -0.23303 0.09161 -0.02105 4 1PZ -0.12958 0.35941 -0.05304 -0.11955 -0.17162 5 2 H 1S 0.02289 0.30370 -0.48552 -0.01796 -0.06504 6 3 H 1S 0.21054 -0.26430 -0.43542 0.15841 0.15461 7 4 C 1S -0.18170 -0.22604 -0.19427 -0.36085 -0.21276 8 1PX 0.04119 -0.04557 0.07450 -0.13322 -0.05177 9 1PY 0.03072 0.27764 0.12087 0.02461 0.06601 10 1PZ 0.06153 -0.10026 0.00274 0.28321 0.21967 11 5 H 1S 0.11363 0.39360 0.21634 0.16839 0.11094 12 6 H 1S 0.17304 0.04767 0.12877 0.48703 0.31697 13 7 C 1S -0.03450 -0.08922 0.09106 0.15144 -0.10779 14 1PX -0.37512 0.01020 -0.03505 0.05949 0.05344 15 1PY 0.09024 -0.12627 -0.02331 -0.02873 -0.06566 16 1PZ 0.35445 -0.03769 0.13191 -0.17711 -0.18895 17 8 H 1S -0.40495 0.08828 -0.18200 0.05468 0.24164 18 9 H 1S 0.47287 0.00559 -0.01702 -0.20587 -0.02363 19 10 C 1S -0.00763 0.13509 0.01551 -0.27942 0.32789 20 1PX -0.23203 -0.05619 0.03438 0.12121 -0.09352 21 1PY -0.05010 -0.05144 0.00177 -0.03934 0.17632 22 1PZ -0.02035 0.02246 -0.00583 0.03940 -0.02184 23 11 H 1S 0.20773 -0.03146 -0.03830 0.15243 -0.26381 24 12 C 1S -0.18909 -0.07347 0.01246 0.25196 -0.31921 25 1PX -0.06339 -0.05529 0.03653 0.11419 -0.18042 26 1PY 0.03767 0.08038 0.05493 -0.09900 -0.03954 27 1PZ 0.02843 0.02088 -0.04544 0.02796 0.00125 28 13 H 1S 0.11046 -0.01258 -0.06371 -0.08084 0.23687 29 14 C 1S -0.00909 0.02648 0.03623 -0.23820 0.24029 30 1PX 0.06244 -0.12798 0.06736 0.00857 -0.02906 31 1PY -0.02123 0.00440 0.08699 -0.08723 0.02469 32 1PZ -0.05396 -0.35825 0.08721 -0.03421 0.17500 33 15 H 1S 0.03535 -0.26719 0.05154 0.17730 -0.12023 34 16 H 1S 0.06156 0.30456 -0.08610 0.18580 -0.30963 31 32 33 34 V V V V Eigenvalues -- 0.23380 0.23802 0.24122 0.24606 1 1 C 1S 0.18235 0.00296 0.05314 -0.00180 2 1PX -0.12398 0.02194 0.06310 -0.00874 3 1PY 0.02053 -0.02230 0.00906 0.08301 4 1PZ 0.02861 0.04620 0.01641 0.05767 5 2 H 1S -0.14248 0.04273 0.01047 0.03780 6 3 H 1S -0.16065 -0.02347 -0.02086 -0.00793 7 4 C 1S 0.09138 -0.00634 -0.05669 0.01245 8 1PX 0.07260 -0.01971 0.04213 -0.07126 9 1PY -0.05336 -0.03021 -0.04146 -0.05467 10 1PZ 0.08135 -0.02447 -0.03054 -0.07859 11 5 H 1S -0.12045 -0.00337 0.00634 -0.01105 12 6 H 1S -0.00176 -0.00859 0.00241 -0.04884 13 7 C 1S -0.27056 0.28799 -0.07200 0.37084 14 1PX -0.00948 0.14662 -0.27874 0.09420 15 1PY 0.11458 0.04316 0.10972 -0.03072 16 1PZ -0.21202 0.03021 0.00352 0.13740 17 8 H 1S 0.35040 -0.17809 0.00829 -0.32123 18 9 H 1S 0.16841 -0.28131 0.28331 -0.26590 19 10 C 1S -0.09036 -0.30557 -0.11069 0.20693 20 1PX -0.18386 -0.15496 0.52155 0.02279 21 1PY -0.02511 -0.02778 0.10940 0.29431 22 1PZ 0.03796 0.02126 -0.08633 -0.13593 23 11 H 1S 0.20701 0.34144 -0.35106 -0.30107 24 12 C 1S -0.25888 -0.17237 0.19285 -0.18790 25 1PX 0.02232 0.23869 0.24727 -0.19808 26 1PY -0.23887 -0.21562 -0.35559 -0.19977 27 1PZ 0.09416 0.06444 0.12204 0.11227 28 13 H 1S 0.39811 0.35138 0.22275 0.26440 29 14 C 1S -0.25147 0.28677 0.01881 -0.28933 30 1PX 0.12201 -0.15477 -0.23283 0.07631 31 1PY 0.06420 0.16867 0.05355 -0.05894 32 1PZ -0.14405 -0.02460 -0.01972 -0.07552 33 15 H 1S 0.16709 -0.33767 -0.18741 0.19972 34 16 H 1S 0.27235 -0.17075 -0.01368 0.23781 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10867 2 1PX -0.03269 1.01666 3 1PY -0.03295 0.02570 0.99347 4 1PZ -0.00106 0.01925 -0.02585 1.12127 5 2 H 1S 0.50145 -0.45912 -0.17241 -0.69508 0.87434 6 3 H 1S 0.50659 -0.30409 -0.42318 0.66894 0.00420 7 4 C 1S 0.20449 0.42587 -0.10596 -0.06546 -0.01147 8 1PX -0.40609 -0.64908 0.21519 0.12888 0.00619 9 1PY 0.14863 0.23935 0.02177 -0.03079 -0.01153 10 1PZ 0.08768 0.14478 -0.03706 0.04707 -0.00434 11 5 H 1S -0.01467 -0.01926 -0.00403 -0.00263 0.01925 12 6 H 1S -0.00637 -0.01344 0.00201 0.00915 -0.02079 13 7 C 1S -0.00381 -0.00806 -0.00107 -0.00730 0.03041 14 1PX 0.01119 0.02422 -0.01374 -0.00399 -0.03740 15 1PY -0.00311 0.01407 0.00359 0.00759 -0.03338 16 1PZ -0.01134 0.00595 -0.00210 0.00182 -0.01670 17 8 H 1S -0.01330 -0.01143 -0.00496 0.00383 0.00617 18 9 H 1S 0.03714 0.05921 -0.01197 -0.00713 -0.01096 19 10 C 1S -0.01723 -0.01260 -0.01321 -0.00102 0.00429 20 1PX 0.01311 0.00009 0.01954 0.00429 -0.00148 21 1PY 0.01954 0.01453 0.02069 0.00268 -0.00751 22 1PZ 0.02903 -0.00406 0.06502 0.01478 -0.01062 23 11 H 1S 0.00722 0.00436 0.00408 0.00032 0.00474 24 12 C 1S 0.00108 -0.00475 -0.00569 0.00453 0.01013 25 1PX -0.00194 0.00623 0.01304 -0.00508 -0.01128 26 1PY 0.00773 -0.00844 0.01178 0.00215 -0.00374 27 1PZ 0.00203 -0.00517 -0.02366 -0.00330 0.02013 28 13 H 1S 0.02937 -0.00066 0.05464 0.00991 -0.00180 29 14 C 1S 0.20037 -0.00733 0.43307 0.07653 -0.00588 30 1PX 0.06404 0.07915 0.09220 0.00872 -0.00006 31 1PY -0.42822 0.03731 -0.70481 -0.14697 0.01079 32 1PZ -0.09464 0.00650 -0.16405 0.03625 0.01059 33 15 H 1S -0.00967 -0.00737 -0.01122 0.00202 -0.02054 34 16 H 1S -0.00130 -0.00226 -0.00183 -0.00561 0.05039 6 7 8 9 10 6 3 H 1S 0.87654 7 4 C 1S -0.00626 1.10889 8 1PX 0.01466 0.00638 0.97386 9 1PY -0.00263 -0.04138 -0.00935 1.05223 10 1PZ -0.01120 -0.02816 -0.01500 -0.04619 1.10362 11 5 H 1S -0.02111 0.50496 0.09870 -0.79239 0.28466 12 6 H 1S 0.05682 0.50189 0.14492 0.03368 -0.83639 13 7 C 1S 0.00446 0.19912 0.27361 0.26963 0.20231 14 1PX -0.00902 -0.30050 -0.26808 -0.32954 -0.25544 15 1PY -0.00798 -0.25750 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11 12 13 14 15 11 5 H 1S 0.87807 12 6 H 1S 0.00483 0.86747 13 7 C 1S -0.01153 -0.00029 1.08651 14 1PX 0.01138 0.00347 0.03287 1.07282 15 1PY 0.00527 0.01010 -0.02381 -0.02223 0.99587 16 1PZ 0.00630 0.01038 0.03190 -0.04764 0.00887 17 8 H 1S -0.00856 0.06367 0.50370 -0.13958 -0.01994 18 9 H 1S -0.00239 -0.00637 0.51480 0.78120 -0.25784 19 10 C 1S 0.03796 -0.00744 0.22853 -0.07367 0.44689 20 1PX 0.00751 -0.00289 0.05043 0.06509 0.11308 21 1PY -0.05146 0.01311 -0.40392 0.10363 -0.59533 22 1PZ 0.02530 -0.00371 0.14115 -0.02848 0.28046 23 11 H 1S -0.00995 0.00704 -0.01770 -0.00002 -0.02945 24 12 C 1S 0.00955 0.00289 -0.00261 0.01017 -0.00371 25 1PX -0.00215 -0.00215 -0.00449 0.01359 -0.02434 26 1PY -0.01369 -0.00530 0.00750 0.01097 0.00808 27 1PZ -0.02021 -0.00365 -0.01067 0.00305 -0.02165 28 13 H 1S 0.00818 0.00043 0.04504 -0.01386 0.07867 29 14 C 1S 0.02932 0.00585 -0.02770 0.01666 -0.00801 30 1PX 0.00757 0.00171 -0.01887 0.00105 -0.02193 31 1PY -0.05360 -0.01212 0.00838 -0.01621 -0.03714 32 1PZ -0.01096 -0.00194 0.00938 -0.01104 0.00863 33 15 H 1S -0.00852 -0.00175 0.00905 -0.00377 0.00165 34 16 H 1S 0.00070 0.00086 0.00386 -0.00642 0.00323 16 17 18 19 20 16 1PZ 1.10261 17 8 H 1S 0.82909 0.85751 18 9 H 1S -0.17551 0.01609 0.87238 19 10 C 1S -0.16423 0.00231 -0.00783 1.11203 20 1PX -0.03222 0.00158 0.00304 0.05896 1.02872 21 1PY 0.27754 0.01756 0.00217 0.02570 0.02933 22 1PZ 0.04771 0.03259 -0.01225 -0.00899 -0.01305 23 11 H 1S 0.01738 0.03392 -0.01640 0.57574 0.64550 24 12 C 1S -0.00421 -0.00033 0.03713 0.32249 -0.47769 25 1PX -0.00006 -0.00560 0.04633 0.47068 -0.50383 26 1PY -0.02349 -0.03736 -0.00666 -0.19023 0.26638 27 1PZ -0.05187 -0.09543 0.03116 0.03805 0.01742 28 13 H 1S -0.02536 0.00277 -0.01187 -0.01861 0.02069 29 14 C 1S 0.01259 0.00267 0.01055 -0.00113 0.00924 30 1PX 0.01492 0.00843 0.00514 -0.00994 0.02150 31 1PY -0.01111 -0.00070 -0.00337 0.00203 0.01639 32 1PZ -0.01360 0.00932 -0.00273 -0.00558 -0.01042 33 15 H 1S -0.00210 -0.00308 0.00378 0.03760 -0.04007 34 16 H 1S 0.00393 0.02249 0.00029 0.00278 -0.01451 21 22 23 24 25 21 1PY 0.99910 22 1PZ 0.00057 1.01967 23 11 H 1S 0.41408 -0.21515 0.86589 24 12 C 1S 0.17620 -0.02936 -0.01915 1.11099 25 1PX 0.27460 0.01590 -0.01769 -0.02195 0.98291 26 1PY 0.14336 0.30548 0.01078 0.05713 -0.01696 27 1PZ 0.29543 0.85522 -0.00498 -0.01902 0.00751 28 13 H 1S -0.00504 -0.00253 -0.01316 0.57404 -0.16838 29 14 C 1S 0.00127 -0.01124 0.04529 0.23299 -0.33053 30 1PX -0.01636 -0.00810 0.06701 0.38293 -0.39929 31 1PY 0.00223 -0.01530 0.04179 0.24369 -0.31674 32 1PZ -0.02470 -0.05906 -0.02595 -0.15994 0.21141 33 15 H 1S 0.03060 0.03942 -0.01156 -0.00770 -0.00088 34 16 H 1S -0.03575 -0.10792 0.00171 0.00339 0.00491 26 27 28 29 30 26 1PY 1.04272 27 1PZ -0.00881 1.01869 28 13 H 1S 0.72930 -0.27505 0.86587 29 14 C 1S -0.25954 0.12466 -0.01995 1.08730 30 1PX -0.34556 0.18931 -0.02314 -0.04015 1.05228 31 1PY -0.13148 0.15323 -0.01317 0.00784 -0.02931 32 1PZ 0.17772 0.06402 0.01693 0.01760 0.03503 33 15 H 1S 0.00058 -0.01669 -0.01528 0.50811 -0.70912 34 16 H 1S 0.01676 0.04104 0.02448 0.49697 -0.05408 31 32 33 34 31 1PY 0.99738 32 1PZ -0.00743 1.12198 33 15 H 1S 0.28199 -0.36260 0.87114 34 16 H 1S 0.08612 0.83831 0.01839 0.86056 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10867 2 1PX 0.00000 1.01666 3 1PY 0.00000 0.00000 0.99347 4 1PZ 0.00000 0.00000 0.00000 1.12127 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87434 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87654 7 4 C 1S 0.00000 1.10889 8 1PX 0.00000 0.00000 0.97386 9 1PY 0.00000 0.00000 0.00000 1.05223 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.10362 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87807 12 6 H 1S 0.00000 0.86747 13 7 C 1S 0.00000 0.00000 1.08651 14 1PX 0.00000 0.00000 0.00000 1.07282 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99587 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.10261 17 8 H 1S 0.00000 0.85751 18 9 H 1S 0.00000 0.00000 0.87238 19 10 C 1S 0.00000 0.00000 0.00000 1.11203 20 1PX 0.00000 0.00000 0.00000 0.00000 1.02872 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99910 22 1PZ 0.00000 1.01967 23 11 H 1S 0.00000 0.00000 0.86589 24 12 C 1S 0.00000 0.00000 0.00000 1.11099 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98291 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.04272 27 1PZ 0.00000 1.01869 28 13 H 1S 0.00000 0.00000 0.86587 29 14 C 1S 0.00000 0.00000 0.00000 1.08730 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05228 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.99738 32 1PZ 0.00000 1.12198 33 15 H 1S 0.00000 0.00000 0.87114 34 16 H 1S 0.00000 0.00000 0.00000 0.86056 Gross orbital populations: 1 1 1 C 1S 1.10867 2 1PX 1.01666 3 1PY 0.99347 4 1PZ 1.12127 5 2 H 1S 0.87434 6 3 H 1S 0.87654 7 4 C 1S 1.10889 8 1PX 0.97386 9 1PY 1.05223 10 1PZ 1.10362 11 5 H 1S 0.87807 12 6 H 1S 0.86747 13 7 C 1S 1.08651 14 1PX 1.07282 15 1PY 0.99587 16 1PZ 1.10261 17 8 H 1S 0.85751 18 9 H 1S 0.87238 19 10 C 1S 1.11203 20 1PX 1.02872 21 1PY 0.99910 22 1PZ 1.01967 23 11 H 1S 0.86589 24 12 C 1S 1.11099 25 1PX 0.98291 26 1PY 1.04272 27 1PZ 1.01869 28 13 H 1S 0.86587 29 14 C 1S 1.08730 30 1PX 1.05228 31 1PY 0.99738 32 1PZ 1.12198 33 15 H 1S 0.87114 34 16 H 1S 0.86056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.240074 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.876543 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.238604 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878066 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867467 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.257804 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857509 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872382 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159515 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865886 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865875 0.000000 0.000000 0.000000 14 C 0.000000 4.258941 0.000000 0.000000 15 H 0.000000 0.000000 0.871143 0.000000 16 H 0.000000 0.000000 0.000000 0.860556 Mulliken charges: 1 1 C -0.240074 2 H 0.125663 3 H 0.123457 4 C -0.238604 5 H 0.121934 6 H 0.132533 7 C -0.257804 8 H 0.142491 9 H 0.127618 10 C -0.159515 11 H 0.134114 12 C -0.155299 13 H 0.134125 14 C -0.258941 15 H 0.128857 16 H 0.139444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009045 4 C 0.015864 7 C 0.012305 10 C -0.025401 12 C -0.021174 14 C 0.009360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2759 Y= -0.4177 Z= 0.2041 Tot= 0.5406 N-N= 1.456716995858D+02 E-N=-2.498059531104D+02 KE=-2.102132915647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058823 -1.085788 2 O -0.934746 -0.965115 3 O -0.924764 -0.946910 4 O -0.784596 -0.800818 5 O -0.745593 -0.765305 6 O -0.626257 -0.660456 7 O -0.611311 -0.611353 8 O -0.574425 -0.587705 9 O -0.506768 -0.475985 10 O -0.494069 -0.511391 11 O -0.491360 -0.492938 12 O -0.468954 -0.474068 13 O -0.463320 -0.485373 14 O -0.418037 -0.430355 15 O -0.408906 -0.419258 16 O -0.394252 -0.427988 17 O -0.346347 -0.369858 18 V 0.054756 -0.252425 19 V 0.148850 -0.188632 20 V 0.155272 -0.187759 21 V 0.171374 -0.173978 22 V 0.171735 -0.196103 23 V 0.185191 -0.193470 24 V 0.195925 -0.239695 25 V 0.207449 -0.233710 26 V 0.212434 -0.233258 27 V 0.222033 -0.221461 28 V 0.225197 -0.248719 29 V 0.227187 -0.237770 30 V 0.230611 -0.230511 31 V 0.233799 -0.231499 32 V 0.238017 -0.227799 33 V 0.241216 -0.167027 34 V 0.246064 -0.212789 Total kinetic energy from orbitals=-2.102132915647D+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 0.004537003 -0.009587470 -0.006201718 2 1 0.012452785 0.010786861 0.021235727 3 1 0.005823457 0.015488100 -0.019603816 4 6 -0.000775976 -0.014406046 -0.003707874 5 1 -0.015199106 0.024413624 -0.008174069 6 1 -0.006249277 -0.002271531 0.026267138 7 6 -0.002982798 -0.007255371 -0.003875383 8 1 0.000556843 -0.000010343 -0.006313406 9 1 -0.002786498 -0.001281938 0.000261983 10 6 -0.001944747 -0.000530963 0.002227889 11 1 -0.000029636 -0.000376290 -0.000029719 12 6 0.002836003 -0.001465643 0.000083799 13 1 0.000872027 -0.000569955 0.000387611 14 6 -0.003674333 -0.011140147 0.001744176 15 1 0.005930983 -0.000628534 0.001979226 16 1 0.000633269 -0.001164354 -0.006281566 ------------------------------------------------------------------- Cartesian Forces: Max 0.026267138 RMS 0.008838272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029856678 RMS 0.006982221 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 --- 0.00304 0.00731 0.01289 0.01378 0.01864 Eigenvalues --- 0.02810 0.03053 0.03668 0.04569 0.04774 Eigenvalues --- 0.05163 0.05678 0.06037 0.07554 0.08118 Eigenvalues --- 0.08395 0.08777 0.09684 0.09858 0.11678 Eigenvalues --- 0.12410 0.15995 0.15998 0.19093 0.20098 Eigenvalues --- 0.21915 0.25388 0.25918 0.26960 0.27576 Eigenvalues --- 0.27887 0.27967 0.28404 0.30483 0.31143 Eigenvalues --- 0.31565 0.31795 0.31852 0.32778 0.35201 Eigenvalues --- 0.35539 0.54629 RFO step: Lambda=-1.52715090D-02 EMin= 3.03826136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03620879 RMS(Int)= 0.00033598 Iteration 2 RMS(Cart)= 0.00043611 RMS(Int)= 0.00007604 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18910 -0.02687 0.00000 -0.09110 -0.09110 2.09800 R2 2.17964 -0.02562 0.00000 -0.08559 -0.08559 2.09405 R3 2.96534 -0.02638 0.00000 -0.09821 -0.09812 2.86721 R4 2.94491 -0.01384 0.00000 -0.05010 -0.05002 2.89489 R5 2.19774 -0.02986 0.00000 -0.10259 -0.10259 2.09516 R6 2.19085 -0.02704 0.00000 -0.09192 -0.09192 2.09894 R7 2.93095 -0.01320 0.00000 -0.04571 -0.04571 2.88524 R8 2.11648 -0.00632 0.00000 -0.01910 -0.01910 2.09737 R9 2.09443 -0.00285 0.00000 -0.00830 -0.00830 2.08613 R10 2.84189 -0.00321 0.00000 -0.00866 -0.00873 2.83316 R11 2.04809 -0.00030 0.00000 -0.00081 -0.00081 2.04728 R12 2.53233 -0.00390 0.00000 -0.00548 -0.00556 2.52677 R13 2.05350 -0.00104 0.00000 -0.00282 -0.00282 2.05068 R14 2.83164 -0.00107 0.00000 -0.00202 -0.00203 2.82961 R15 2.11221 -0.00624 0.00000 -0.01873 -0.01873 2.09348 R16 2.12440 -0.00639 0.00000 -0.01956 -0.01956 2.10483 A1 1.85322 0.00095 0.00000 -0.00029 -0.00039 1.85283 A2 1.89759 -0.00153 0.00000 -0.00885 -0.00903 1.88856 A3 1.90389 -0.00092 0.00000 0.00100 0.00099 1.90488 A4 1.92650 -0.00281 0.00000 -0.01542 -0.01549 1.91101 A5 1.90072 -0.00112 0.00000 -0.00148 -0.00141 1.89931 A6 1.97768 0.00519 0.00000 0.02370 0.02381 2.00150 A7 1.92954 -0.00204 0.00000 -0.01208 -0.01221 1.91733 A8 1.92284 -0.00187 0.00000 -0.01926 -0.01940 1.90344 A9 1.94574 0.00321 0.00000 0.02023 0.02035 1.96609 A10 1.84721 0.00097 0.00000 0.00433 0.00416 1.85136 A11 1.92211 -0.00032 0.00000 0.00189 0.00193 1.92404 A12 1.89356 -0.00006 0.00000 0.00413 0.00425 1.89780 A13 1.92331 -0.00138 0.00000 -0.00982 -0.00980 1.91351 A14 1.93466 0.00034 0.00000 -0.00322 -0.00324 1.93142 A15 1.88759 -0.00016 0.00000 0.00502 0.00488 1.89247 A16 1.85790 0.00016 0.00000 0.00065 0.00061 1.85851 A17 1.91834 0.00041 0.00000 -0.00402 -0.00400 1.91434 A18 1.94235 0.00060 0.00000 0.01099 0.01104 1.95339 A19 2.04804 0.00113 0.00000 0.00191 0.00201 2.05005 A20 2.08133 -0.00257 0.00000 -0.00586 -0.00617 2.07516 A21 2.15373 0.00143 0.00000 0.00374 0.00384 2.15757 A22 2.15227 0.00027 0.00000 -0.00176 -0.00167 2.15060 A23 2.09998 -0.00130 0.00000 -0.00075 -0.00099 2.09899 A24 2.03072 0.00105 0.00000 0.00270 0.00280 2.03352 A25 2.00247 -0.00291 0.00000 -0.00964 -0.00966 1.99281 A26 1.90719 0.00108 0.00000 0.00039 0.00039 1.90759 A27 1.89657 -0.00029 0.00000 -0.00341 -0.00339 1.89318 A28 1.93092 0.00090 0.00000 0.00623 0.00624 1.93715 A29 1.87657 0.00160 0.00000 0.00456 0.00451 1.88108 A30 1.84280 -0.00019 0.00000 0.00275 0.00273 1.84553 D1 -1.55518 0.00118 0.00000 0.01136 0.01124 -1.54395 D2 0.48041 0.00002 0.00000 -0.00221 -0.00216 0.47826 D3 2.58374 0.00080 0.00000 0.00335 0.00328 2.58702 D4 0.47102 -0.00014 0.00000 -0.00275 -0.00276 0.46826 D5 2.50662 -0.00130 0.00000 -0.01632 -0.01615 2.49047 D6 -1.67324 -0.00052 0.00000 -0.01076 -0.01072 -1.68396 D7 2.60801 0.00002 0.00000 0.00072 0.00065 2.60866 D8 -1.63958 -0.00114 0.00000 -0.01284 -0.01275 -1.65232 D9 0.46375 -0.00036 0.00000 -0.00728 -0.00731 0.45644 D10 -1.77793 -0.00011 0.00000 -0.01186 -0.01191 -1.78985 D11 0.40192 -0.00023 0.00000 -0.01047 -0.01051 0.39141 D12 2.40456 -0.00004 0.00000 -0.00885 -0.00890 2.39565 D13 2.48976 -0.00013 0.00000 -0.01125 -0.01122 2.47854 D14 -1.61357 -0.00024 0.00000 -0.00985 -0.00982 -1.62339 D15 0.38907 -0.00005 0.00000 -0.00823 -0.00821 0.38086 D16 0.33852 0.00073 0.00000 -0.00665 -0.00667 0.33184 D17 2.51837 0.00062 0.00000 -0.00526 -0.00527 2.51310 D18 -1.76218 0.00081 0.00000 -0.00364 -0.00367 -1.76584 D19 1.07697 -0.00021 0.00000 0.01456 0.01455 1.09152 D20 3.12911 -0.00066 0.00000 0.00728 0.00732 3.13643 D21 -1.02032 0.00020 0.00000 0.02219 0.02223 -0.99809 D22 -1.07153 0.00040 0.00000 0.01463 0.01458 -1.05695 D23 0.98061 -0.00005 0.00000 0.00735 0.00734 0.98795 D24 3.11436 0.00081 0.00000 0.02227 0.02226 3.13662 D25 -3.08579 -0.00056 0.00000 0.00610 0.00611 -3.07968 D26 -1.03365 -0.00100 0.00000 -0.00118 -0.00112 -1.03477 D27 1.10010 -0.00015 0.00000 0.01373 0.01379 1.11389 D28 -2.33341 -0.00129 0.00000 -0.01459 -0.01464 -2.34805 D29 0.79478 -0.00251 0.00000 -0.03069 -0.03072 0.76406 D30 1.84937 0.00024 0.00000 -0.00333 -0.00332 1.84604 D31 -1.30563 -0.00099 0.00000 -0.01943 -0.01941 -1.32504 D32 -0.20438 -0.00059 0.00000 -0.00833 -0.00833 -0.21270 D33 2.92382 -0.00182 0.00000 -0.02444 -0.02442 2.89940 D34 -3.11835 0.00096 0.00000 0.01260 0.01257 -3.10578 D35 0.04652 -0.00018 0.00000 0.00272 0.00271 0.04923 D36 0.00898 -0.00035 0.00000 -0.00456 -0.00459 0.00439 D37 -3.10933 -0.00149 0.00000 -0.01444 -0.01446 -3.12378 D38 -0.64727 0.00169 0.00000 0.01913 0.01911 -0.62816 D39 -2.81461 0.00175 0.00000 0.02095 0.02096 -2.79365 D40 1.46443 0.00061 0.00000 0.01187 0.01184 1.47627 D41 2.51603 0.00063 0.00000 0.00997 0.00994 2.52598 D42 0.34869 0.00069 0.00000 0.01179 0.01179 0.36049 D43 -1.65545 -0.00045 0.00000 0.00271 0.00268 -1.65277 Item Value Threshold Converged? Maximum Force 0.029857 0.000450 NO RMS Force 0.006982 0.000300 NO Maximum Displacement 0.126375 0.001800 NO RMS Displacement 0.036225 0.001200 NO Predicted change in Energy=-8.089574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745959 -1.242160 -0.037512 2 1 0 -1.225834 -1.711906 -0.921614 3 1 0 -0.930579 -1.927014 0.813859 4 6 0 0.745664 -1.151431 -0.300044 5 1 0 1.244769 -2.082004 0.037836 6 1 0 0.918055 -1.090320 -1.395591 7 6 0 1.387008 0.063630 0.365868 8 1 0 1.279281 -0.014723 1.467728 9 1 0 2.470847 0.094670 0.158506 10 6 0 0.687995 1.296374 -0.123471 11 1 0 1.305003 2.135798 -0.420741 12 6 0 -0.646726 1.293705 -0.203271 13 1 0 -1.221613 2.134526 -0.577604 14 6 0 -1.427450 0.099256 0.250450 15 1 0 -2.442598 0.096817 -0.193098 16 1 0 -1.578472 0.189426 1.350305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110215 0.000000 3 H 1.108126 1.773502 0.000000 4 C 1.517265 2.141794 2.156873 0.000000 5 H 2.161946 2.676078 2.314816 1.108709 0.000000 6 H 2.153224 2.281947 2.999862 1.110710 1.773385 7 C 2.533249 3.411316 3.087810 1.526805 2.175220 8 H 2.806054 3.855513 2.994643 2.168379 2.513848 9 H 3.489036 4.253919 4.010785 2.176992 2.501147 10 C 2.916808 3.653700 3.726742 2.454843 3.427748 11 H 3.970378 4.632584 4.798803 3.336660 4.243085 12 C 2.543213 3.144055 3.389419 2.815458 3.877022 13 H 3.452529 3.861787 4.303136 3.839887 4.923508 14 C 1.531910 2.166724 2.161037 2.567038 3.455988 15 H 2.166945 2.298419 2.719569 3.425577 4.289204 16 H 2.160683 2.983460 2.277468 3.150104 3.853915 6 7 8 9 10 6 H 0.000000 7 C 2.157372 0.000000 8 H 3.079933 1.109883 0.000000 9 H 2.496113 1.103933 1.773656 0.000000 10 C 2.714318 1.499243 2.144880 2.168447 0.000000 11 H 3.392329 2.217963 2.862118 2.420935 1.083374 12 C 3.090913 2.443988 2.865960 3.359737 1.337107 13 H 3.955618 3.461741 3.880351 4.282188 2.134324 14 C 3.102569 2.817049 2.970041 3.899383 2.459271 15 H 3.761552 3.870327 4.077152 4.926010 3.353267 16 H 3.925601 3.127142 2.867441 4.222126 2.921339 11 12 13 14 15 11 H 0.000000 12 C 2.136740 0.000000 13 H 2.531481 1.085173 0.000000 14 C 3.473369 1.497365 2.206890 0.000000 15 H 4.272444 2.158194 2.406430 1.107821 0.000000 16 H 3.903766 2.121599 2.761810 1.113830 1.771266 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 -1.155324 -0.870066 -0.048289 2 1 0 -1.773094 -1.118988 -0.936531 3 1 0 -1.588173 -1.439776 0.797888 4 6 0 0.261542 -1.346888 -0.307565 5 1 0 0.371518 -2.398940 0.024590 6 1 0 0.448948 -1.348824 -1.402348 7 6 0 1.310799 -0.467265 0.368053 8 1 0 1.176757 -0.505716 1.469140 9 1 0 2.327237 -0.845944 0.162811 10 6 0 1.130243 0.940918 -0.113767 11 1 0 2.019466 1.487491 -0.404008 12 6 0 -0.106634 1.442160 -0.195916 13 1 0 -0.320480 2.439873 -0.565290 14 6 0 -1.282012 0.627575 0.247972 15 1 0 -2.221256 1.010683 -0.197356 16 1 0 -1.392609 0.761542 1.348172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7098896 4.6221193 2.6290910 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0210040253 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002185 -0.000649 0.009036 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.113084240041E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9999 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 -0.009133391 -0.007764253 -0.000594973 2 1 -0.001150239 -0.000459004 0.001157145 3 1 -0.000986606 -0.000319704 -0.000233845 4 6 0.010664414 -0.007492779 -0.005297860 5 1 0.000358113 0.000855264 -0.000566831 6 1 0.001182597 -0.000498432 0.000035017 7 6 0.004227793 0.003670084 0.002785526 8 1 0.001064644 0.000763879 0.000680901 9 1 0.000511096 0.000478363 -0.000069279 10 6 0.000988320 0.002923745 -0.000123725 11 1 0.000041288 0.000236295 0.000336185 12 6 -0.000652740 0.002207814 -0.001147420 13 1 0.000056239 0.000226584 0.000429856 14 6 -0.006625836 0.003298796 0.002876659 15 1 0.000274555 0.000936777 -0.000029424 16 1 -0.000820247 0.000936572 -0.000237932 ------------------------------------------------------------------- Cartesian Forces: Max 0.010664414 RMS 0.003138446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015525389 RMS 0.002330604 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= -6.66D-03 DEPred=-8.09D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3165D-01 Trust test= 8.24D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00708 0.01285 0.01374 0.01863 Eigenvalues --- 0.02791 0.02992 0.03617 0.04507 0.04747 Eigenvalues --- 0.05136 0.05699 0.06038 0.07667 0.08319 Eigenvalues --- 0.08633 0.08805 0.09617 0.09899 0.11729 Eigenvalues --- 0.12482 0.15991 0.15997 0.19239 0.20203 Eigenvalues --- 0.21838 0.23545 0.25903 0.26636 0.27704 Eigenvalues --- 0.27929 0.28291 0.30423 0.30916 0.31117 Eigenvalues --- 0.31542 0.31766 0.32767 0.35199 0.35538 Eigenvalues --- 0.38758 0.55170 RFO step: Lambda=-1.46123267D-03 EMin= 2.98729870D-03 Quartic linear search produced a step of -0.12952. Iteration 1 RMS(Cart)= 0.02945487 RMS(Int)= 0.00033762 Iteration 2 RMS(Cart)= 0.00039934 RMS(Int)= 0.00009694 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09800 -0.00023 0.01180 -0.02122 -0.00942 2.08858 R2 2.09405 0.00018 0.01109 -0.01869 -0.00761 2.08645 R3 2.86721 0.01553 0.01271 0.03061 0.04335 2.91057 R4 2.89489 0.00924 0.00648 0.01754 0.02407 2.91896 R5 2.09516 -0.00073 0.01329 -0.02541 -0.01212 2.08304 R6 2.09894 0.00012 0.01191 -0.02032 -0.00842 2.09052 R7 2.88524 0.00888 0.00592 0.01934 0.02521 2.91046 R8 2.09737 0.00052 0.00247 -0.00284 -0.00037 2.09701 R9 2.08613 0.00053 0.00108 -0.00045 0.00062 2.08675 R10 2.83316 0.00350 0.00113 0.00800 0.00911 2.84227 R11 2.04728 0.00011 0.00011 0.00010 0.00020 2.04748 R12 2.52677 0.00372 0.00072 0.00381 0.00451 2.53128 R13 2.05068 0.00000 0.00037 -0.00063 -0.00027 2.05041 R14 2.82961 0.00405 0.00026 0.00882 0.00907 2.83868 R15 2.09348 -0.00024 0.00243 -0.00484 -0.00241 2.09107 R16 2.10483 -0.00005 0.00253 -0.00450 -0.00197 2.10286 A1 1.85283 -0.00084 0.00005 -0.01075 -0.01073 1.84210 A2 1.88856 0.00086 0.00117 0.00795 0.00920 1.89776 A3 1.90488 0.00036 -0.00013 -0.00091 -0.00102 1.90386 A4 1.91101 0.00144 0.00201 -0.00048 0.00159 1.91260 A5 1.89931 -0.00011 0.00018 -0.00565 -0.00546 1.89385 A6 2.00150 -0.00167 -0.00308 0.00839 0.00508 2.00658 A7 1.91733 0.00134 0.00158 0.00206 0.00373 1.92106 A8 1.90344 0.00042 0.00251 0.00060 0.00329 1.90673 A9 1.96609 -0.00121 -0.00264 0.00772 0.00467 1.97076 A10 1.85136 -0.00060 -0.00054 -0.00636 -0.00695 1.84442 A11 1.92404 0.00022 -0.00025 -0.00310 -0.00322 1.92082 A12 1.89780 -0.00015 -0.00055 -0.00178 -0.00228 1.89552 A13 1.91351 0.00096 0.00127 0.00239 0.00362 1.91713 A14 1.93142 -0.00007 0.00042 -0.00139 -0.00075 1.93068 A15 1.89247 0.00029 -0.00063 0.01502 0.01408 1.90655 A16 1.85851 -0.00038 -0.00008 -0.00720 -0.00734 1.85117 A17 1.91434 -0.00092 0.00052 -0.00586 -0.00528 1.90906 A18 1.95339 0.00012 -0.00143 -0.00343 -0.00485 1.94854 A19 2.05005 -0.00066 -0.00026 -0.00640 -0.00656 2.04348 A20 2.07516 0.00134 0.00080 0.01235 0.01297 2.08813 A21 2.15757 -0.00067 -0.00050 -0.00611 -0.00652 2.15105 A22 2.15060 -0.00105 0.00022 -0.00763 -0.00734 2.14327 A23 2.09899 0.00190 0.00013 0.01321 0.01319 2.11218 A24 2.03352 -0.00086 -0.00036 -0.00557 -0.00585 2.02767 A25 1.99281 0.00001 0.00125 0.00107 0.00214 1.99494 A26 1.90759 0.00055 -0.00005 0.00446 0.00451 1.91210 A27 1.89318 0.00092 0.00044 0.00622 0.00666 1.89983 A28 1.93715 -0.00025 -0.00081 -0.00638 -0.00716 1.93000 A29 1.88108 -0.00091 -0.00058 -0.00237 -0.00289 1.87819 A30 1.84553 -0.00034 -0.00035 -0.00315 -0.00356 1.84196 D1 -1.54395 -0.00027 -0.00146 -0.00621 -0.00767 -1.55162 D2 0.47826 0.00001 0.00028 -0.01236 -0.01206 0.46620 D3 2.58702 -0.00068 -0.00042 -0.00917 -0.00959 2.57743 D4 0.46826 -0.00002 0.00036 -0.01487 -0.01453 0.45373 D5 2.49047 0.00025 0.00209 -0.02102 -0.01892 2.47155 D6 -1.68396 -0.00044 0.00139 -0.01783 -0.01645 -1.70041 D7 2.60866 -0.00025 -0.00008 -0.01666 -0.01683 2.59182 D8 -1.65232 0.00003 0.00165 -0.02281 -0.02122 -1.67355 D9 0.45644 -0.00066 0.00095 -0.01962 -0.01876 0.43768 D10 -1.78985 -0.00103 0.00154 -0.03629 -0.03471 -1.82455 D11 0.39141 -0.00091 0.00136 -0.04040 -0.03902 0.35239 D12 2.39565 -0.00053 0.00115 -0.03840 -0.03720 2.35845 D13 2.47854 -0.00017 0.00145 -0.01992 -0.01849 2.46005 D14 -1.62339 -0.00005 0.00127 -0.02403 -0.02280 -1.64619 D15 0.38086 0.00033 0.00106 -0.02204 -0.02099 0.35987 D16 0.33184 -0.00079 0.00086 -0.02085 -0.01993 0.31191 D17 2.51310 -0.00068 0.00068 -0.02496 -0.02424 2.48886 D18 -1.76584 -0.00029 0.00047 -0.02297 -0.02243 -1.78827 D19 1.09152 0.00082 -0.00189 0.05421 0.05226 1.14379 D20 3.13643 0.00090 -0.00095 0.04603 0.04503 -3.10173 D21 -0.99809 0.00120 -0.00288 0.05089 0.04795 -0.95015 D22 -1.05695 -0.00022 -0.00189 0.04834 0.04647 -1.01049 D23 0.98795 -0.00014 -0.00095 0.04016 0.03923 1.02718 D24 3.13662 0.00016 -0.00288 0.04502 0.04215 -3.10442 D25 -3.07968 0.00046 -0.00079 0.05873 0.05786 -3.02181 D26 -1.03477 0.00054 0.00014 0.05055 0.05063 -0.98414 D27 1.11389 0.00084 -0.00179 0.05540 0.05355 1.16744 D28 -2.34805 0.00015 0.00190 -0.03118 -0.02943 -2.37748 D29 0.76406 0.00033 0.00398 -0.03726 -0.03352 0.73054 D30 1.84604 -0.00064 0.00043 -0.03968 -0.03922 1.80682 D31 -1.32504 -0.00047 0.00251 -0.04576 -0.04331 -1.36835 D32 -0.21270 0.00034 0.00108 -0.02483 -0.02384 -0.23654 D33 2.89940 0.00052 0.00316 -0.03091 -0.02792 2.87148 D34 -3.10578 -0.00015 -0.00163 0.00370 0.00211 -3.10367 D35 0.04923 0.00032 -0.00035 0.00248 0.00206 0.05129 D36 0.00439 0.00004 0.00059 -0.00276 -0.00221 0.00218 D37 -3.12378 0.00051 0.00187 -0.00398 -0.00226 -3.12604 D38 -0.62816 -0.00018 -0.00248 0.02987 0.02752 -0.60064 D39 -2.79365 -0.00072 -0.00271 0.02820 0.02559 -2.76806 D40 1.47627 0.00034 -0.00153 0.03676 0.03528 1.51156 D41 2.52598 0.00026 -0.00129 0.02876 0.02750 2.55348 D42 0.36049 -0.00028 -0.00153 0.02709 0.02557 0.38606 D43 -1.65277 0.00078 -0.00035 0.03565 0.03526 -1.61751 Item Value Threshold Converged? Maximum Force 0.015525 0.000450 NO RMS Force 0.002331 0.000300 NO Maximum Displacement 0.122210 0.001800 NO RMS Displacement 0.029405 0.001200 NO Predicted change in Energy=-8.885714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758569 -1.252592 -0.039290 2 1 0 -1.240553 -1.729260 -0.912223 3 1 0 -0.953519 -1.928233 0.811910 4 6 0 0.757877 -1.169491 -0.295652 5 1 0 1.252829 -2.087128 0.062148 6 1 0 0.942120 -1.136153 -1.385949 7 6 0 1.408446 0.067863 0.350696 8 1 0 1.343952 -0.006732 1.455994 9 1 0 2.485200 0.111659 0.109706 10 6 0 0.686332 1.304538 -0.109086 11 1 0 1.295345 2.154094 -0.394202 12 6 0 -0.650924 1.300649 -0.186392 13 1 0 -1.221502 2.151593 -0.543645 14 6 0 -1.447558 0.101099 0.241343 15 1 0 -2.449133 0.111449 -0.228957 16 1 0 -1.630952 0.191291 1.335203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105230 0.000000 3 H 1.104101 1.759152 0.000000 4 C 1.540206 2.164999 2.175146 0.000000 5 H 2.180015 2.700819 2.335672 1.102296 0.000000 6 H 2.172416 2.310899 3.008559 1.106257 1.760079 7 C 2.567419 3.441193 3.126659 1.540147 2.179785 8 H 2.865072 3.905793 3.063557 2.182604 2.505825 9 H 3.522133 4.279551 4.059439 2.188449 2.521044 10 C 2.937945 3.682641 3.740074 2.482085 3.442911 11 H 3.993749 4.666858 4.814301 3.368205 4.265914 12 C 2.559739 3.170937 3.393206 2.845743 3.893980 13 H 3.472341 3.898362 4.307473 3.874150 4.945306 14 C 1.544648 2.173425 2.165135 2.601289 3.480307 15 H 2.180502 2.305586 2.735063 3.454008 4.315438 16 H 2.176024 2.981920 2.285854 3.196548 3.889480 6 7 8 9 10 6 H 0.000000 7 C 2.164035 0.000000 8 H 3.084429 1.109688 0.000000 9 H 2.484977 1.104262 1.768886 0.000000 10 C 2.766365 1.504066 2.145080 2.169506 0.000000 11 H 3.454570 2.218113 2.845129 2.416861 1.083482 12 C 3.148767 2.459518 2.895895 3.366994 1.339495 13 H 4.024924 3.472521 3.903649 4.281102 2.132176 14 C 3.144747 2.858289 3.046232 3.934974 2.474783 15 H 3.794172 3.901130 4.152171 4.945942 3.356929 16 H 3.973345 3.197253 2.983933 4.295450 2.948745 11 12 13 14 15 11 H 0.000000 12 C 2.135303 0.000000 13 H 2.521281 1.085032 0.000000 14 C 3.484569 1.502166 2.207223 0.000000 15 H 4.268586 2.156285 2.401728 1.106546 0.000000 16 H 3.925131 2.122823 2.745997 1.112788 1.767029 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 -1.062679 -1.002679 -0.042268 2 1 0 -1.653141 -1.333191 -0.916138 3 1 0 -1.433916 -1.600144 0.808766 4 6 0 0.420854 -1.330510 -0.295040 5 1 0 0.650161 -2.347029 0.064351 6 1 0 0.609658 -1.349090 -1.384908 7 6 0 1.378653 -0.312861 0.352310 8 1 0 1.294070 -0.366191 1.457484 9 1 0 2.428078 -0.560350 0.113875 10 6 0 1.016521 1.071904 -0.109749 11 1 0 1.832093 1.726197 -0.393787 12 6 0 -0.272397 1.427510 -0.190250 13 1 0 -0.592473 2.400118 -0.549246 14 6 0 -1.363069 0.486686 0.236113 15 1 0 -2.323975 0.765359 -0.236584 16 1 0 -1.517859 0.624025 1.329491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6388011 4.5617897 2.5739897 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 146.4149945800 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998353 0.002564 -0.000735 -0.057305 Ang= 6.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.190389617478E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9999 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 0.000939936 0.001548176 0.000165283 2 1 -0.000124359 -0.000030162 -0.000863426 3 1 0.000280532 -0.000597612 0.001105207 4 6 -0.000612997 0.001704060 0.000366288 5 1 0.000152358 -0.000857772 0.001130636 6 1 -0.000115223 0.000381762 -0.001001762 7 6 -0.002404530 0.000806183 -0.000270610 8 1 0.000115592 0.000035394 0.000003285 9 1 -0.000232727 -0.000115491 -0.000707126 10 6 -0.001547811 -0.002247180 -0.000376841 11 1 0.000123523 0.000234343 0.000527608 12 6 0.002187210 -0.001705934 0.000145564 13 1 -0.000169401 0.000298110 0.000482901 14 6 0.001039686 0.000646630 0.000157811 15 1 0.000409478 -0.000080566 -0.000526117 16 1 -0.000041266 -0.000019941 -0.000338701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404530 RMS 0.000884136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002728111 RMS 0.000583738 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.73D-04 DEPred=-8.89D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.4853D-01 6.5393D-01 Trust test= 8.70D-01 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00594 0.01283 0.01377 0.01857 Eigenvalues --- 0.02763 0.02953 0.03588 0.04536 0.04725 Eigenvalues --- 0.05114 0.05660 0.05945 0.07747 0.08384 Eigenvalues --- 0.08732 0.08963 0.09677 0.09979 0.11785 Eigenvalues --- 0.12523 0.15988 0.16000 0.19339 0.20348 Eigenvalues --- 0.21905 0.25211 0.26058 0.26815 0.27707 Eigenvalues --- 0.27930 0.28343 0.30628 0.30987 0.31147 Eigenvalues --- 0.31597 0.31755 0.32774 0.35203 0.35540 Eigenvalues --- 0.42083 0.58361 RFO step: Lambda=-1.38401550D-04 EMin= 2.96399079D-03 Quartic linear search produced a step of -0.08516. Iteration 1 RMS(Cart)= 0.01105465 RMS(Int)= 0.00007015 Iteration 2 RMS(Cart)= 0.00008124 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08858 0.00075 0.00080 0.00120 0.00200 2.09058 R2 2.08645 0.00117 0.00065 0.00277 0.00342 2.08987 R3 2.91057 -0.00176 -0.00369 0.00205 -0.00165 2.90891 R4 2.91896 -0.00114 -0.00205 0.00083 -0.00123 2.91773 R5 2.08304 0.00115 0.00103 0.00213 0.00317 2.08620 R6 2.09052 0.00098 0.00072 0.00212 0.00284 2.09336 R7 2.91046 -0.00178 -0.00215 -0.00124 -0.00338 2.90707 R8 2.09701 -0.00001 0.00003 0.00000 0.00003 2.09704 R9 2.08675 -0.00008 -0.00005 -0.00007 -0.00013 2.08663 R10 2.84227 -0.00238 -0.00078 -0.00560 -0.00636 2.83591 R11 2.04748 0.00011 -0.00002 0.00033 0.00031 2.04779 R12 2.53128 -0.00273 -0.00038 -0.00374 -0.00412 2.52716 R13 2.05041 0.00016 0.00002 0.00038 0.00041 2.05082 R14 2.83868 -0.00162 -0.00077 -0.00289 -0.00367 2.83502 R15 2.09107 -0.00015 0.00021 -0.00075 -0.00054 2.09053 R16 2.10286 -0.00033 0.00017 -0.00120 -0.00103 2.10183 A1 1.84210 0.00019 0.00091 0.00222 0.00313 1.84523 A2 1.89776 -0.00015 -0.00078 -0.00124 -0.00202 1.89575 A3 1.90386 0.00015 0.00009 -0.00161 -0.00151 1.90235 A4 1.91260 -0.00002 -0.00014 -0.00167 -0.00180 1.91080 A5 1.89385 0.00018 0.00047 0.00081 0.00128 1.89513 A6 2.00658 -0.00030 -0.00043 0.00157 0.00112 2.00770 A7 1.92106 -0.00015 -0.00032 -0.00341 -0.00373 1.91733 A8 1.90673 -0.00001 -0.00028 0.00086 0.00057 1.90730 A9 1.97076 -0.00021 -0.00040 0.00038 -0.00001 1.97075 A10 1.84442 0.00031 0.00059 0.00489 0.00549 1.84990 A11 1.92082 0.00009 0.00027 -0.00321 -0.00295 1.91788 A12 1.89552 0.00000 0.00019 0.00089 0.00109 1.89661 A13 1.91713 0.00004 -0.00031 0.00246 0.00214 1.91927 A14 1.93068 -0.00040 0.00006 -0.00502 -0.00497 1.92571 A15 1.90655 0.00030 -0.00120 0.00464 0.00347 1.91002 A16 1.85117 0.00023 0.00063 0.00117 0.00181 1.85297 A17 1.90906 -0.00001 0.00045 0.00116 0.00159 1.91066 A18 1.94854 -0.00015 0.00041 -0.00440 -0.00399 1.94455 A19 2.04348 -0.00014 0.00056 -0.00204 -0.00151 2.04197 A20 2.08813 0.00008 -0.00110 0.00333 0.00222 2.09035 A21 2.15105 0.00006 0.00056 -0.00090 -0.00038 2.15068 A22 2.14327 0.00002 0.00062 -0.00181 -0.00120 2.14206 A23 2.11218 0.00009 -0.00112 0.00404 0.00290 2.11508 A24 2.02767 -0.00012 0.00050 -0.00235 -0.00186 2.02581 A25 1.99494 0.00000 -0.00018 0.00207 0.00187 1.99681 A26 1.91210 -0.00011 -0.00038 -0.00172 -0.00210 1.91000 A27 1.89983 -0.00001 -0.00057 0.00161 0.00104 1.90088 A28 1.93000 0.00000 0.00061 -0.00408 -0.00346 1.92654 A29 1.87819 -0.00003 0.00025 0.00060 0.00085 1.87904 A30 1.84196 0.00017 0.00030 0.00167 0.00198 1.84394 D1 -1.55162 -0.00031 0.00065 -0.00271 -0.00206 -1.55368 D2 0.46620 -0.00002 0.00103 0.00175 0.00277 0.46897 D3 2.57743 -0.00016 0.00082 0.00373 0.00455 2.58197 D4 0.45373 -0.00017 0.00124 -0.00165 -0.00041 0.45332 D5 2.47155 0.00012 0.00161 0.00281 0.00442 2.47597 D6 -1.70041 -0.00002 0.00140 0.00479 0.00620 -1.69421 D7 2.59182 -0.00017 0.00143 -0.00076 0.00068 2.59251 D8 -1.67355 0.00012 0.00181 0.00370 0.00551 -1.66803 D9 0.43768 -0.00002 0.00160 0.00569 0.00729 0.44497 D10 -1.82455 0.00011 0.00296 -0.01719 -0.01423 -1.83879 D11 0.35239 0.00002 0.00332 -0.02242 -0.01910 0.33329 D12 2.35845 0.00016 0.00317 -0.02048 -0.01731 2.34114 D13 2.46005 -0.00029 0.00157 -0.01940 -0.01782 2.44223 D14 -1.64619 -0.00038 0.00194 -0.02463 -0.02269 -1.66888 D15 0.35987 -0.00024 0.00179 -0.02269 -0.02090 0.33897 D16 0.31191 -0.00018 0.00170 -0.01895 -0.01725 0.29466 D17 2.48886 -0.00028 0.00206 -0.02418 -0.02212 2.46674 D18 -1.78827 -0.00014 0.00191 -0.02224 -0.02033 -1.80860 D19 1.14379 0.00003 -0.00445 0.01454 0.01010 1.15389 D20 -3.10173 0.00010 -0.00383 0.01447 0.01064 -3.09108 D21 -0.95015 -0.00016 -0.00408 0.00875 0.00467 -0.94547 D22 -1.01049 0.00031 -0.00396 0.02110 0.01715 -0.99334 D23 1.02718 0.00038 -0.00334 0.02103 0.01769 1.04487 D24 -3.10442 0.00013 -0.00359 0.01531 0.01172 -3.09271 D25 -3.02181 -0.00011 -0.00493 0.01650 0.01158 -3.01023 D26 -0.98414 -0.00004 -0.00431 0.01643 0.01212 -0.97202 D27 1.16744 -0.00030 -0.00456 0.01071 0.00615 1.17359 D28 -2.37748 -0.00004 0.00251 -0.02305 -0.02053 -2.39801 D29 0.73054 0.00020 0.00285 -0.01022 -0.00735 0.72319 D30 1.80682 -0.00026 0.00334 -0.02960 -0.02626 1.78055 D31 -1.36835 -0.00002 0.00369 -0.01677 -0.01308 -1.38143 D32 -0.23654 -0.00044 0.00203 -0.02913 -0.02709 -0.26363 D33 2.87148 -0.00021 0.00238 -0.01630 -0.01391 2.85757 D34 -3.10367 -0.00022 -0.00018 -0.01213 -0.01232 -3.11599 D35 0.05129 0.00001 -0.00018 -0.00124 -0.00142 0.04987 D36 0.00218 0.00003 0.00019 0.00151 0.00170 0.00388 D37 -3.12604 0.00026 0.00019 0.01240 0.01260 -3.11344 D38 -0.60064 0.00002 -0.00234 0.01710 0.01476 -0.58589 D39 -2.76806 0.00017 -0.00218 0.02109 0.01891 -2.74915 D40 1.51156 -0.00001 -0.00300 0.02090 0.01790 1.52945 D41 2.55348 0.00024 -0.00234 0.02730 0.02496 2.57843 D42 0.38606 0.00039 -0.00218 0.03129 0.02911 0.41517 D43 -1.61751 0.00020 -0.00300 0.03110 0.02810 -1.58941 Item Value Threshold Converged? Maximum Force 0.002728 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.045159 0.001800 NO RMS Displacement 0.011051 0.001200 NO Predicted change in Energy=-7.947103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757755 -1.252827 -0.034521 2 1 0 -1.240253 -1.736731 -0.904526 3 1 0 -0.947891 -1.922719 0.824625 4 6 0 0.757014 -1.170182 -0.295646 5 1 0 1.251240 -2.086780 0.070880 6 1 0 0.938837 -1.141382 -1.388002 7 6 0 1.408602 0.067488 0.344780 8 1 0 1.357951 -0.007178 1.450810 9 1 0 2.481707 0.112109 0.088456 10 6 0 0.685569 1.302527 -0.106881 11 1 0 1.293916 2.157974 -0.375977 12 6 0 -0.649540 1.299641 -0.183591 13 1 0 -1.219487 2.157404 -0.525884 14 6 0 -1.449104 0.101198 0.234872 15 1 0 -2.441996 0.111008 -0.252854 16 1 0 -1.649420 0.193097 1.325061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106290 0.000000 3 H 1.105910 1.763528 0.000000 4 C 1.539331 2.163513 2.174401 0.000000 5 H 2.177762 2.698424 2.330500 1.103971 0.000000 6 H 2.173190 2.310113 3.010971 1.107759 1.766270 7 C 2.565191 3.439827 3.121576 1.538357 2.177305 8 H 2.869505 3.910195 3.062403 2.182616 2.498067 9 H 3.517426 4.272846 4.055196 2.183202 2.519815 10 C 2.935686 3.685392 3.733377 2.480932 3.440782 11 H 3.994936 4.676548 4.808243 3.372142 4.268423 12 C 2.559106 3.176199 3.389559 2.844464 3.891730 13 H 3.476250 3.912555 4.306395 3.877163 4.947092 14 C 1.543995 2.172517 2.166855 2.600926 3.479368 15 H 2.178161 2.298477 2.743966 3.446294 4.309881 16 H 2.175828 2.977031 2.284569 3.205643 3.896748 6 7 8 9 10 6 H 0.000000 7 C 2.164390 0.000000 8 H 3.085600 1.109704 0.000000 9 H 2.476210 1.104195 1.770047 0.000000 10 C 2.770940 1.500698 2.143321 2.163645 0.000000 11 H 3.469298 2.214221 2.833573 2.410832 1.083646 12 C 3.151530 2.456283 2.899838 3.359903 1.337315 13 H 4.035294 3.468812 3.903322 4.273111 2.129699 14 C 3.143245 2.860018 3.061014 3.933552 2.473220 15 H 3.779825 3.896944 4.166057 4.935519 3.350029 16 H 3.980028 3.213756 3.016654 4.312999 2.955244 11 12 13 14 15 11 H 0.000000 12 C 2.133254 0.000000 13 H 2.517869 1.085247 0.000000 14 C 3.482474 1.500226 2.204417 0.000000 15 H 4.261722 2.151870 2.399336 1.106259 0.000000 16 H 3.926512 2.121374 2.733010 1.112243 1.767691 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 -1.055703 -1.009100 -0.036576 2 1 0 -1.646520 -1.350605 -0.907315 3 1 0 -1.417250 -1.603903 0.822803 4 6 0 0.428063 -1.328177 -0.293807 5 1 0 0.663016 -2.341840 0.075025 6 1 0 0.613515 -1.350120 -1.385712 7 6 0 1.380762 -0.304306 0.346970 8 1 0 1.309771 -0.361087 1.452944 9 1 0 2.428402 -0.543912 0.093419 10 6 0 1.008994 1.076610 -0.107949 11 1 0 1.821500 1.741490 -0.376384 12 6 0 -0.279703 1.424800 -0.188166 13 1 0 -0.603238 2.401655 -0.532899 14 6 0 -1.367233 0.479547 0.229510 15 1 0 -2.321496 0.749269 -0.260836 16 1 0 -1.538780 0.622801 1.319067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6448525 4.5693309 2.5739522 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 146.4555469160 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000357 -0.000070 -0.002960 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.201215857263E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9999 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 0.000474004 0.000591874 0.000180483 2 1 -0.000068324 -0.000074707 -0.000276200 3 1 0.000214814 -0.000045920 0.000317172 4 6 -0.000538730 0.000401826 0.000201100 5 1 0.000036965 -0.000417167 0.000358220 6 1 -0.000149705 0.000173880 -0.000132350 7 6 -0.000576289 -0.000210748 -0.000113948 8 1 0.000069223 0.000011838 0.000013179 9 1 0.000373174 -0.000132151 -0.000337959 10 6 0.000098546 -0.000239224 0.000035917 11 1 0.000199867 0.000320621 0.000037468 12 6 0.000008109 -0.000264724 0.000243822 13 1 -0.000266778 0.000317116 0.000068842 14 6 0.000341645 -0.000268882 -0.000080076 15 1 -0.000096067 -0.000143422 -0.000413417 16 1 -0.000120452 -0.000020210 -0.000102253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591874 RMS 0.000262777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786844 RMS 0.000177985 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-04 DEPred=-7.95D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.0998D+00 3.1255D-01 Trust test= 1.36D+00 RLast= 1.04D-01 DXMaxT set to 6.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00194 0.00424 0.01278 0.01400 0.01856 Eigenvalues --- 0.02756 0.02994 0.03595 0.04727 0.04768 Eigenvalues --- 0.05042 0.05608 0.05896 0.07746 0.08372 Eigenvalues --- 0.08715 0.08972 0.09701 0.10017 0.11791 Eigenvalues --- 0.12520 0.15985 0.16003 0.19463 0.20331 Eigenvalues --- 0.21878 0.24298 0.26035 0.26782 0.27709 Eigenvalues --- 0.27949 0.28314 0.30724 0.31063 0.31528 Eigenvalues --- 0.31688 0.32470 0.34416 0.35361 0.36281 Eigenvalues --- 0.41328 0.63979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.20413181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66630 -0.66630 Iteration 1 RMS(Cart)= 0.03052810 RMS(Int)= 0.00048824 Iteration 2 RMS(Cart)= 0.00060310 RMS(Int)= 0.00011752 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09058 0.00028 0.00133 0.00033 0.00167 2.09225 R2 2.08987 0.00024 0.00228 0.00042 0.00270 2.09256 R3 2.90891 -0.00079 -0.00110 -0.00164 -0.00276 2.90616 R4 2.91773 -0.00047 -0.00082 -0.00081 -0.00171 2.91602 R5 2.08620 0.00048 0.00211 0.00137 0.00348 2.08968 R6 2.09336 0.00011 0.00189 -0.00054 0.00135 2.09471 R7 2.90707 -0.00038 -0.00225 -0.00032 -0.00252 2.90456 R8 2.09704 0.00001 0.00002 -0.00009 -0.00007 2.09696 R9 2.08663 0.00044 -0.00008 0.00236 0.00228 2.08890 R10 2.83591 0.00003 -0.00424 0.00078 -0.00339 2.83251 R11 2.04779 0.00036 0.00021 0.00181 0.00202 2.04981 R12 2.52716 0.00029 -0.00274 0.00137 -0.00136 2.52580 R13 2.05082 0.00037 0.00027 0.00184 0.00211 2.05293 R14 2.83502 -0.00002 -0.00244 0.00111 -0.00137 2.83364 R15 2.09053 0.00027 -0.00036 0.00104 0.00068 2.09121 R16 2.10183 -0.00008 -0.00069 -0.00089 -0.00158 2.10026 A1 1.84523 0.00012 0.00208 0.00163 0.00364 1.84887 A2 1.89575 -0.00013 -0.00134 -0.00212 -0.00331 1.89243 A3 1.90235 -0.00004 -0.00101 -0.00188 -0.00273 1.89962 A4 1.91080 -0.00012 -0.00120 -0.00242 -0.00348 1.90732 A5 1.89513 0.00001 0.00086 0.00021 0.00122 1.89636 A6 2.00770 0.00015 0.00074 0.00439 0.00465 2.01235 A7 1.91733 -0.00012 -0.00249 -0.00327 -0.00564 1.91169 A8 1.90730 -0.00014 0.00038 -0.00192 -0.00149 1.90581 A9 1.97075 0.00015 -0.00001 0.00330 0.00299 1.97374 A10 1.84990 0.00015 0.00366 0.00351 0.00713 1.85703 A11 1.91788 -0.00001 -0.00196 -0.00148 -0.00336 1.91451 A12 1.89661 -0.00003 0.00072 -0.00010 0.00072 1.89733 A13 1.91927 -0.00009 0.00142 0.00014 0.00155 1.92081 A14 1.92571 -0.00011 -0.00331 -0.00449 -0.00772 1.91798 A15 1.91002 0.00011 0.00231 0.00589 0.00805 1.91807 A16 1.85297 0.00007 0.00120 0.00003 0.00122 1.85420 A17 1.91066 -0.00004 0.00106 -0.00030 0.00073 1.91139 A18 1.94455 0.00005 -0.00266 -0.00148 -0.00405 1.94050 A19 2.04197 0.00009 -0.00101 -0.00276 -0.00366 2.03831 A20 2.09035 -0.00018 0.00148 0.00522 0.00641 2.09676 A21 2.15068 0.00009 -0.00025 -0.00250 -0.00265 2.14803 A22 2.14206 0.00012 -0.00080 -0.00244 -0.00307 2.13899 A23 2.11508 -0.00008 0.00193 0.00657 0.00813 2.12321 A24 2.02581 -0.00004 -0.00124 -0.00409 -0.00517 2.02063 A25 1.99681 0.00008 0.00124 0.00541 0.00614 2.00295 A26 1.91000 -0.00010 -0.00140 -0.00294 -0.00415 1.90584 A27 1.90088 -0.00008 0.00070 -0.00070 0.00010 1.90097 A28 1.92654 0.00004 -0.00230 -0.00207 -0.00421 1.92233 A29 1.87904 -0.00002 0.00056 -0.00064 0.00006 1.87910 A30 1.84394 0.00008 0.00132 0.00066 0.00191 1.84585 D1 -1.55368 -0.00001 -0.00137 0.02138 0.01995 -1.53373 D2 0.46897 0.00002 0.00185 0.02266 0.02450 0.49347 D3 2.58197 -0.00002 0.00303 0.02338 0.02635 2.60833 D4 0.45332 0.00000 -0.00027 0.02085 0.02061 0.47393 D5 2.47597 0.00003 0.00294 0.02214 0.02516 2.50113 D6 -1.69421 -0.00001 0.00413 0.02285 0.02701 -1.66720 D7 2.59251 0.00003 0.00045 0.02239 0.02284 2.61534 D8 -1.66803 0.00006 0.00367 0.02368 0.02739 -1.64065 D9 0.44497 0.00003 0.00486 0.02439 0.02924 0.47421 D10 -1.83879 -0.00003 -0.00948 -0.04656 -0.05602 -1.89480 D11 0.33329 0.00001 -0.01273 -0.04763 -0.06036 0.27294 D12 2.34114 0.00000 -0.01153 -0.04883 -0.06028 2.28086 D13 2.44223 -0.00016 -0.01187 -0.04761 -0.05952 2.38270 D14 -1.66888 -0.00012 -0.01512 -0.04868 -0.06386 -1.73274 D15 0.33897 -0.00012 -0.01392 -0.04988 -0.06379 0.27518 D16 0.29466 -0.00012 -0.01149 -0.04769 -0.05920 0.23546 D17 2.46674 -0.00008 -0.01474 -0.04877 -0.06354 2.40320 D18 -1.80860 -0.00008 -0.01354 -0.04996 -0.06347 -1.87206 D19 1.15389 0.00005 0.00673 0.01579 0.02255 1.17644 D20 -3.09108 0.00002 0.00709 0.01325 0.02039 -3.07070 D21 -0.94547 0.00008 0.00311 0.01237 0.01557 -0.92990 D22 -0.99334 0.00010 0.01142 0.01878 0.03022 -0.96312 D23 1.04487 0.00007 0.01178 0.01624 0.02806 1.07293 D24 -3.09271 0.00014 0.00781 0.01537 0.02324 -3.06946 D25 -3.01023 -0.00006 0.00772 0.01545 0.02313 -2.98710 D26 -0.97202 -0.00008 0.00808 0.01290 0.02097 -0.95105 D27 1.17359 -0.00002 0.00410 0.01203 0.01615 1.18975 D28 -2.39801 -0.00014 -0.01368 -0.02410 -0.03783 -2.43584 D29 0.72319 -0.00021 -0.00490 -0.02624 -0.03120 0.69199 D30 1.78055 -0.00007 -0.01750 -0.02774 -0.04523 1.73532 D31 -1.38143 -0.00014 -0.00872 -0.02988 -0.03860 -1.42003 D32 -0.26363 -0.00017 -0.01805 -0.02671 -0.04477 -0.30840 D33 2.85757 -0.00023 -0.00927 -0.02885 -0.03814 2.81942 D34 -3.11599 0.00005 -0.00821 0.00316 -0.00503 -3.12102 D35 0.04987 -0.00005 -0.00095 0.00125 0.00027 0.05014 D36 0.00388 -0.00002 0.00114 0.00089 0.00202 0.00591 D37 -3.11344 -0.00012 0.00840 -0.00103 0.00733 -3.10612 D38 -0.58589 0.00023 0.00983 0.03747 0.04737 -0.53852 D39 -2.74915 0.00027 0.01260 0.03896 0.05165 -2.69750 D40 1.52945 0.00017 0.01193 0.03962 0.05154 1.58099 D41 2.57843 0.00014 0.01663 0.03566 0.05232 2.63075 D42 0.41517 0.00017 0.01940 0.03715 0.05659 0.47177 D43 -1.58941 0.00007 0.01872 0.03781 0.05649 -1.53292 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.127672 0.001800 NO RMS Displacement 0.030470 0.001200 NO Predicted change in Energy=-8.043453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756020 -1.253475 -0.018881 2 1 0 -1.241524 -1.765000 -0.872377 3 1 0 -0.931375 -1.900143 0.862745 4 6 0 0.754402 -1.171802 -0.296378 5 1 0 1.248757 -2.088289 0.075763 6 1 0 0.922956 -1.148024 -1.391705 7 6 0 1.416502 0.065168 0.331298 8 1 0 1.400971 -0.015237 1.437937 9 1 0 2.481759 0.110352 0.039592 10 6 0 0.686286 1.304183 -0.090999 11 1 0 1.292640 2.170371 -0.333195 12 6 0 -0.647941 1.302537 -0.170524 13 1 0 -1.215597 2.171991 -0.489901 14 6 0 -1.457694 0.100806 0.215020 15 1 0 -2.426139 0.106116 -0.320415 16 1 0 -1.708593 0.195092 1.293625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107171 0.000000 3 H 1.107337 1.767797 0.000000 4 C 1.537872 2.160413 2.171610 0.000000 5 H 2.173707 2.684211 2.325450 1.105814 0.000000 6 H 2.171341 2.309834 3.014427 1.108475 1.773051 7 C 2.565403 3.444336 3.107637 1.537026 2.175043 8 H 2.882389 3.921990 3.053450 2.182555 2.485202 9 H 3.513781 4.267491 4.045881 2.177282 2.521036 10 C 2.937186 3.707680 3.714049 2.485422 3.442826 11 H 4.002315 4.711672 4.790157 3.385436 4.278476 12 C 2.562786 3.202300 3.377150 2.846886 3.893048 13 H 3.488106 3.955611 4.300315 3.885782 4.954089 14 C 1.543093 2.170345 2.168031 2.602774 3.483735 15 H 2.174560 2.282335 2.767538 3.427754 4.298516 16 H 2.174492 2.958324 2.275903 3.234634 3.929750 6 7 8 9 10 6 H 0.000000 7 C 2.164292 0.000000 8 H 3.085220 1.109665 0.000000 9 H 2.462111 1.105399 1.771792 0.000000 10 C 2.785887 1.498902 2.142263 2.160095 0.000000 11 H 3.502692 2.211057 2.815231 2.407624 1.084714 12 C 3.156619 2.458624 2.919198 3.355664 1.336596 13 H 4.050821 3.470016 3.917519 4.266282 2.128232 14 C 3.131874 2.876768 3.111424 3.943369 2.477583 15 H 3.733224 3.897730 4.213467 4.921086 3.342931 16 H 3.992494 3.272487 3.120009 4.374796 2.980389 11 12 13 14 15 11 H 0.000000 12 C 2.132007 0.000000 13 H 2.513128 1.086363 0.000000 14 C 3.485395 1.499500 2.201211 0.000000 15 H 4.253308 2.148460 2.400411 1.106618 0.000000 16 H 3.944068 2.120177 2.707793 1.111409 1.768591 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 -1.028265 -1.036657 -0.018077 2 1 0 -1.620904 -1.421308 -0.870515 3 1 0 -1.353500 -1.619199 0.865699 4 6 0 0.458353 -1.318471 -0.293025 5 1 0 0.719694 -2.324798 0.083579 6 1 0 0.628727 -1.340139 -1.388114 7 6 0 1.395602 -0.272318 0.331136 8 1 0 1.360336 -0.342065 1.438045 9 1 0 2.441201 -0.483536 0.041277 10 6 0 0.982112 1.103242 -0.097312 11 1 0 1.777655 1.798940 -0.341692 12 6 0 -0.313987 1.419289 -0.179357 13 1 0 -0.657774 2.397629 -0.503155 14 6 0 -1.387170 0.446796 0.209277 15 1 0 -2.325949 0.680512 -0.328008 16 1 0 -1.609362 0.602680 1.287034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6440658 4.5663481 2.5609364 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 146.3950436647 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000629 -0.000592 -0.012574 Ang= 1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.213362706722E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9999 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 0.000060730 -0.000158375 0.000351341 2 1 -0.000109343 -0.000288364 0.000242344 3 1 0.000038829 0.000338848 -0.000266790 4 6 -0.000399557 -0.000165325 0.000144866 5 1 0.000030816 0.000075624 -0.000500243 6 1 0.000051163 -0.000021533 0.000329854 7 6 0.000640838 -0.000684285 -0.000068043 8 1 -0.000046556 0.000068862 -0.000014106 9 1 0.000361868 0.000065725 0.000123898 10 6 0.000310338 0.000530592 -0.000034693 11 1 0.000006227 0.000103733 -0.000103510 12 6 -0.000557340 0.000303240 0.000335813 13 1 -0.000091592 0.000113247 0.000014930 14 6 0.000298188 -0.000409789 -0.000521090 15 1 -0.000326443 0.000053369 -0.000251836 16 1 -0.000268166 0.000074430 0.000217265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684285 RMS 0.000284122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821695 RMS 0.000181975 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.21D-04 DEPred=-8.04D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.0998D+00 7.9789D-01 Trust test= 1.51D+00 RLast= 2.66D-01 DXMaxT set to 7.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00056 0.00596 0.01270 0.01419 0.01854 Eigenvalues --- 0.02764 0.02972 0.03583 0.04731 0.04857 Eigenvalues --- 0.05311 0.05727 0.05877 0.07839 0.08395 Eigenvalues --- 0.08772 0.09113 0.09785 0.10098 0.11832 Eigenvalues --- 0.12568 0.15990 0.16015 0.19671 0.20393 Eigenvalues --- 0.21909 0.25393 0.26178 0.26817 0.27720 Eigenvalues --- 0.27960 0.28447 0.30890 0.31292 0.31533 Eigenvalues --- 0.31655 0.32629 0.35107 0.35490 0.38357 Eigenvalues --- 0.42281 0.66835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.08569982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94057 -0.60864 -0.33192 Iteration 1 RMS(Cart)= 0.06971080 RMS(Int)= 0.00259473 Iteration 2 RMS(Cart)= 0.00317234 RMS(Int)= 0.00075122 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00075122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09225 -0.00001 0.00223 -0.00001 0.00222 2.09447 R2 2.09256 -0.00042 0.00367 -0.00070 0.00297 2.09553 R3 2.90616 0.00018 -0.00314 0.00180 -0.00155 2.90461 R4 2.91602 0.00009 -0.00201 0.00138 -0.00121 2.91482 R5 2.08968 -0.00022 0.00433 -0.00039 0.00393 2.09362 R6 2.09471 -0.00032 0.00221 -0.00109 0.00112 2.09584 R7 2.90456 0.00032 -0.00349 -0.00011 -0.00318 2.90138 R8 2.09696 -0.00002 -0.00006 -0.00033 -0.00039 2.09657 R9 2.08890 0.00032 0.00210 0.00193 0.00403 2.09293 R10 2.83251 0.00082 -0.00530 -0.00082 -0.00565 2.82687 R11 2.04981 0.00011 0.00200 0.00118 0.00318 2.05299 R12 2.52580 0.00078 -0.00264 -0.00048 -0.00294 2.52286 R13 2.05293 0.00013 0.00212 0.00133 0.00345 2.05638 R14 2.83364 0.00029 -0.00251 0.00005 -0.00272 2.83093 R15 2.09121 0.00041 0.00046 0.00131 0.00177 2.09298 R16 2.10026 0.00028 -0.00182 -0.00016 -0.00198 2.09828 A1 1.84887 -0.00007 0.00446 -0.00049 0.00348 1.85234 A2 1.89243 0.00000 -0.00379 0.00035 -0.00238 1.89005 A3 1.89962 -0.00002 -0.00307 -0.00007 -0.00217 1.89745 A4 1.90732 0.00004 -0.00387 -0.00132 -0.00428 1.90304 A5 1.89636 -0.00004 0.00158 -0.00050 0.00209 1.89845 A6 2.01235 0.00008 0.00474 0.00186 0.00334 2.01569 A7 1.91169 0.00005 -0.00654 -0.00063 -0.00640 1.90529 A8 1.90581 -0.00005 -0.00121 0.00062 -0.00024 1.90558 A9 1.97374 0.00019 0.00281 0.00001 0.00091 1.97465 A10 1.85703 -0.00011 0.00853 0.00106 0.00931 1.86634 A11 1.91451 -0.00006 -0.00414 -0.00096 -0.00456 1.90996 A12 1.89733 -0.00003 0.00104 -0.00002 0.00160 1.89892 A13 1.92081 -0.00004 0.00217 0.00124 0.00344 1.92425 A14 1.91798 0.00022 -0.00891 -0.00127 -0.00982 1.90817 A15 1.91807 -0.00010 0.00873 0.00385 0.01177 1.92984 A16 1.85420 -0.00007 0.00175 -0.00001 0.00164 1.85584 A17 1.91139 -0.00006 0.00122 -0.00148 -0.00035 1.91104 A18 1.94050 0.00005 -0.00513 -0.00246 -0.00709 1.93341 A19 2.03831 0.00011 -0.00395 -0.00348 -0.00675 2.03156 A20 2.09676 -0.00008 0.00677 0.00728 0.01255 2.10931 A21 2.14803 -0.00004 -0.00262 -0.00378 -0.00571 2.14231 A22 2.13899 0.00004 -0.00329 -0.00434 -0.00657 2.13242 A23 2.12321 -0.00003 0.00861 0.00996 0.01638 2.13960 A24 2.02063 -0.00001 -0.00548 -0.00567 -0.01010 2.01054 A25 2.00295 0.00012 0.00640 0.00708 0.01016 2.01311 A26 1.90584 0.00005 -0.00461 -0.00026 -0.00366 1.90218 A27 1.90097 -0.00002 0.00044 -0.00015 0.00096 1.90193 A28 1.92233 -0.00005 -0.00511 -0.00436 -0.00846 1.91387 A29 1.87910 -0.00008 0.00034 -0.00239 -0.00102 1.87809 A30 1.84585 -0.00004 0.00245 -0.00049 0.00154 1.84739 D1 -1.53373 0.00022 0.01808 0.05738 0.07514 -1.45858 D2 0.49347 0.00008 0.02396 0.05865 0.08258 0.57604 D3 2.60833 0.00013 0.02630 0.05907 0.08505 2.69337 D4 0.47393 0.00015 0.01925 0.05628 0.07571 0.54964 D5 2.50113 0.00002 0.02513 0.05755 0.08314 2.58427 D6 -1.66720 0.00007 0.02746 0.05797 0.08561 -1.58159 D7 2.61534 0.00019 0.02170 0.05592 0.07750 2.69284 D8 -1.64065 0.00005 0.02759 0.05719 0.08493 -1.55571 D9 0.47421 0.00010 0.02992 0.05761 0.08740 0.56161 D10 -1.89480 -0.00016 -0.05741 -0.08789 -0.14505 -2.03985 D11 0.27294 -0.00009 -0.06311 -0.08866 -0.15173 0.12121 D12 2.28086 -0.00012 -0.06244 -0.08946 -0.15136 2.12950 D13 2.38270 -0.00005 -0.06190 -0.08699 -0.14912 2.23358 D14 -1.73274 0.00003 -0.06760 -0.08776 -0.15580 -1.88855 D15 0.27518 0.00000 -0.06693 -0.08856 -0.15544 0.11975 D16 0.23546 -0.00012 -0.06141 -0.08619 -0.14751 0.08795 D17 2.40320 -0.00005 -0.06711 -0.08696 -0.15419 2.24901 D18 -1.87206 -0.00008 -0.06644 -0.08776 -0.15382 -2.02589 D19 1.17644 -0.00003 0.02456 0.00310 0.02785 1.20429 D20 -3.07070 -0.00001 0.02271 0.00306 0.02607 -3.04463 D21 -0.92990 0.00013 0.01620 0.00169 0.01841 -0.91149 D22 -0.96312 -0.00017 0.03412 0.00461 0.03880 -0.92432 D23 1.07293 -0.00016 0.03226 0.00457 0.03701 1.10994 D24 -3.06946 -0.00001 0.02575 0.00319 0.02936 -3.04011 D25 -2.98710 0.00001 0.02560 0.00388 0.02928 -2.95782 D26 -0.95105 0.00003 0.02375 0.00385 0.02750 -0.92355 D27 1.18975 0.00017 0.01724 0.00247 0.01984 1.20958 D28 -2.43584 -0.00014 -0.04239 -0.03464 -0.07724 -2.51309 D29 0.69199 -0.00021 -0.03179 -0.03284 -0.06491 0.62708 D30 1.73532 0.00000 -0.05126 -0.03766 -0.08882 1.64651 D31 -1.42003 -0.00006 -0.04065 -0.03587 -0.07649 -1.49652 D32 -0.30840 0.00010 -0.05110 -0.03526 -0.08641 -0.39481 D33 2.81942 0.00003 -0.04049 -0.03347 -0.07408 2.74535 D34 -3.12102 0.00006 -0.00882 0.00005 -0.00864 -3.12966 D35 0.05014 -0.00007 -0.00022 0.00229 0.00194 0.05208 D36 0.00591 -0.00002 0.00247 0.00198 0.00450 0.01041 D37 -3.10612 -0.00014 0.01107 0.00421 0.01508 -3.09103 D38 -0.53852 0.00021 0.04945 0.05939 0.10928 -0.42924 D39 -2.69750 0.00009 0.05485 0.05791 0.11336 -2.58414 D40 1.58099 0.00020 0.05442 0.06208 0.11648 1.69747 D41 2.63075 0.00009 0.05749 0.06148 0.11915 2.74991 D42 0.47177 -0.00003 0.06289 0.06000 0.12324 0.59501 D43 -1.53292 0.00008 0.06246 0.06417 0.12635 -1.40657 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.282029 0.001800 NO RMS Displacement 0.069388 0.001200 NO Predicted change in Energy=-1.269474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751871 -1.255386 0.021381 2 1 0 -1.250656 -1.839831 -0.777410 3 1 0 -0.886910 -1.834830 0.957160 4 6 0 0.747769 -1.173498 -0.305582 5 1 0 1.249786 -2.092131 0.057083 6 1 0 0.879760 -1.146393 -1.406436 7 6 0 1.432114 0.057681 0.305274 8 1 0 1.481239 -0.038563 1.409458 9 1 0 2.479937 0.108609 -0.049828 10 6 0 0.688693 1.304927 -0.054534 11 1 0 1.290782 2.190872 -0.235785 12 6 0 -0.643332 1.306308 -0.144176 13 1 0 -1.205029 2.198161 -0.414827 14 6 0 -1.474296 0.099533 0.167878 15 1 0 -2.379951 0.095806 -0.469658 16 1 0 -1.838646 0.203382 1.211605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108346 0.000000 3 H 1.108906 1.772307 0.000000 4 C 1.537052 2.158779 2.168883 0.000000 5 H 2.169803 2.648064 2.332769 1.107896 0.000000 6 H 2.170889 2.327059 3.030125 1.109070 1.781356 7 C 2.564085 3.459771 3.063401 1.535343 2.171759 8 H 2.897273 3.935760 3.006539 2.183442 2.469743 9 H 3.508580 4.271196 4.015798 2.170164 2.523481 10 C 2.938740 3.764722 3.655698 2.491808 3.444893 11 H 4.014381 4.795709 4.729877 3.408624 4.293200 12 C 2.569332 3.266193 3.337517 2.847921 3.895355 13 H 3.510359 4.054495 4.271834 3.897877 4.965423 14 C 1.542454 2.169036 2.170195 2.604294 3.498041 15 H 2.171978 2.262014 2.827073 3.379451 4.270775 16 H 2.173871 2.911465 2.263814 3.299576 4.017551 6 7 8 9 10 6 H 0.000000 7 C 2.164450 0.000000 8 H 3.085178 1.109458 0.000000 9 H 2.444582 1.107530 1.774422 0.000000 10 C 2.805907 1.495914 2.139245 2.154008 0.000000 11 H 3.560435 2.205271 2.777315 2.405096 1.086398 12 C 3.151008 2.463443 2.955717 3.346370 1.335039 13 H 4.063948 3.471992 3.942967 4.251873 2.124585 14 C 3.093926 2.909957 3.208704 3.960232 2.486155 15 H 3.611970 3.890221 4.296269 4.878005 3.324286 16 H 4.008212 3.397137 3.334565 4.500039 3.033802 11 12 13 14 15 11 H 0.000000 12 C 2.128765 0.000000 13 H 2.502235 1.088190 0.000000 14 C 3.490315 1.498061 2.194605 0.000000 15 H 4.232999 2.141752 2.409014 1.107555 0.000000 16 H 3.979746 2.117396 2.650641 1.110360 1.769528 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 -0.976912 -1.083475 0.029249 2 1 0 -1.581359 -1.567760 -0.763557 3 1 0 -1.220006 -1.616378 0.970839 4 6 0 0.509397 -1.297683 -0.298669 5 1 0 0.824164 -2.292706 0.073196 6 1 0 0.641876 -1.307608 -1.399754 7 6 0 1.421103 -0.216914 0.299668 8 1 0 1.452867 -0.309956 1.404762 9 1 0 2.458130 -0.374004 -0.056031 10 6 0 0.933365 1.147367 -0.072633 11 1 0 1.695696 1.897647 -0.262871 12 6 0 -0.373204 1.406579 -0.162155 13 1 0 -0.751527 2.387836 -0.441736 14 6 0 -1.422100 0.387346 0.162139 15 1 0 -2.312539 0.553314 -0.475240 16 1 0 -1.757195 0.570296 1.204800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6479168 4.5558969 2.5392594 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 146.2922143970 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.001455 -0.001359 -0.022128 Ang= 2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.238558916234E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9999 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 0.000095774 -0.000706664 0.000804884 2 1 0.000012614 -0.000345208 0.000980290 3 1 -0.000039203 0.000731887 -0.000914322 4 6 -0.000977621 -0.000727932 0.000287696 5 1 -0.000132777 0.000528256 -0.001560412 6 1 0.000176338 -0.000265297 0.000810844 7 6 0.002410159 -0.001528280 -0.000319242 8 1 -0.000154673 -0.000013907 0.000039160 9 1 0.000243175 0.000202187 0.000793124 10 6 0.001045957 0.001895426 0.000057984 11 1 -0.000172879 -0.000163622 -0.000466169 12 6 -0.001828096 0.001393165 0.000814417 13 1 0.000090485 -0.000116537 -0.000194341 14 6 0.000280550 -0.001019404 -0.001542121 15 1 -0.000468703 0.000176042 -0.000146358 16 1 -0.000581100 -0.000040114 0.000554566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410159 RMS 0.000829841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002259182 RMS 0.000477351 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.52D-04 DEPred=-1.27D-04 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.3419D+00 1.8910D+00 Trust test= 1.98D+00 RLast= 6.30D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.02207 0.00010 0.01086 0.01270 0.01849 Eigenvalues --- 0.02742 0.02850 0.03245 0.03865 0.04731 Eigenvalues --- 0.04850 0.05429 0.05765 0.07757 0.08380 Eigenvalues --- 0.08760 0.09039 0.09785 0.09982 0.11876 Eigenvalues --- 0.12370 0.15854 0.16012 0.18535 0.20039 Eigenvalues --- 0.20824 0.21900 0.25907 0.26417 0.27661 Eigenvalues --- 0.27921 0.28383 0.29348 0.31032 0.31416 Eigenvalues --- 0.31545 0.31954 0.34134 0.35349 0.36590 Eigenvalues --- 0.41715 0.58292 Use linear search instead of GDIIS. RFO step: Lambda=-2.23014246D-02 EMin=-2.20707993D-02 I= 1 Eig= -2.21D-02 Dot1= 1.36D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.36D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.77D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05410593 RMS(Int)= 0.00227570 Iteration 2 RMS(Cart)= 0.00255522 RMS(Int)= 0.00053014 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00053012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09447 -0.00053 0.00000 -0.04601 -0.04601 2.04846 R2 2.09553 -0.00115 0.00000 -0.04322 -0.04322 2.05231 R3 2.90461 0.00038 0.00000 -0.00177 -0.00247 2.90214 R4 2.91482 0.00032 0.00000 0.01113 0.01085 2.92567 R5 2.09362 -0.00101 0.00000 -0.06213 -0.06213 2.03149 R6 2.09584 -0.00079 0.00000 -0.02321 -0.02321 2.07263 R7 2.90138 0.00112 0.00000 0.04579 0.04546 2.94684 R8 2.09657 0.00003 0.00000 0.00499 0.00499 2.10156 R9 2.09293 -0.00001 0.00000 -0.04404 -0.04404 2.04889 R10 2.82687 0.00226 0.00000 0.07184 0.07211 2.89897 R11 2.05299 -0.00015 0.00000 -0.02565 -0.02565 2.02735 R12 2.52286 0.00209 0.00000 0.03310 0.03378 2.55664 R13 2.05638 -0.00009 0.00000 -0.02353 -0.02353 2.03285 R14 2.83093 0.00099 0.00000 0.03623 0.03668 2.86760 R15 2.09298 0.00047 0.00000 -0.01353 -0.01353 2.07945 R16 2.09828 0.00071 0.00000 0.02518 0.02518 2.12346 A1 1.85234 -0.00019 0.00000 -0.03982 -0.04002 1.81232 A2 1.89005 0.00000 0.00000 0.00452 0.00511 1.89516 A3 1.89745 -0.00012 0.00000 -0.00150 -0.00107 1.89638 A4 1.90304 0.00008 0.00000 0.02956 0.02996 1.93299 A5 1.89845 -0.00008 0.00000 0.00770 0.00810 1.90655 A6 2.01569 0.00028 0.00000 -0.00424 -0.00604 2.00966 A7 1.90529 0.00011 0.00000 0.01792 0.01850 1.92379 A8 1.90558 -0.00007 0.00000 0.02436 0.02436 1.92994 A9 1.97465 0.00038 0.00000 -0.00706 -0.00878 1.96587 A10 1.86634 -0.00039 0.00000 -0.08868 -0.08860 1.77774 A11 1.90996 -0.00010 0.00000 0.02130 0.02160 1.93156 A12 1.89892 0.00003 0.00000 0.02700 0.02733 1.92626 A13 1.92425 -0.00012 0.00000 -0.02046 -0.02045 1.90380 A14 1.90817 0.00062 0.00000 0.07306 0.07337 1.98154 A15 1.92984 -0.00035 0.00000 -0.03706 -0.03725 1.89259 A16 1.85584 -0.00026 0.00000 -0.03698 -0.03659 1.81925 A17 1.91104 0.00004 0.00000 0.01555 0.01459 1.92563 A18 1.93341 0.00009 0.00000 0.00614 0.00658 1.93999 A19 2.03156 0.00023 0.00000 0.00415 0.00295 2.03451 A20 2.10931 -0.00017 0.00000 0.00268 0.00237 2.11168 A21 2.14231 -0.00007 0.00000 -0.00694 -0.00813 2.13418 A22 2.13242 0.00007 0.00000 -0.00505 -0.00685 2.12557 A23 2.13960 -0.00021 0.00000 -0.00940 -0.01010 2.12950 A24 2.01054 0.00015 0.00000 0.01777 0.01590 2.02644 A25 2.01311 0.00027 0.00000 0.01194 0.01102 2.02413 A26 1.90218 0.00015 0.00000 0.03389 0.03348 1.93567 A27 1.90193 -0.00017 0.00000 -0.03771 -0.03727 1.86466 A28 1.91387 -0.00011 0.00000 0.01003 0.00927 1.92314 A29 1.87809 -0.00005 0.00000 0.00689 0.00712 1.88520 A30 1.84739 -0.00013 0.00000 -0.02997 -0.02966 1.81772 D1 -1.45858 0.00057 0.00000 0.14613 0.14602 -1.31257 D2 0.57604 0.00012 0.00000 0.06359 0.06357 0.63962 D3 2.69337 0.00036 0.00000 0.11067 0.11060 2.80397 D4 0.54964 0.00038 0.00000 0.11706 0.11711 0.66675 D5 2.58427 -0.00007 0.00000 0.03453 0.03467 2.61894 D6 -1.58159 0.00018 0.00000 0.08160 0.08169 -1.49989 D7 2.69284 0.00053 0.00000 0.14753 0.14766 2.84051 D8 -1.55571 0.00008 0.00000 0.06499 0.06522 -1.49050 D9 0.56161 0.00033 0.00000 0.11207 0.11225 0.67386 D10 -2.03985 -0.00033 0.00000 -0.09038 -0.09033 -2.13018 D11 0.12121 -0.00015 0.00000 -0.04121 -0.04082 0.08039 D12 2.12950 -0.00032 0.00000 -0.07888 -0.07881 2.05069 D13 2.23358 0.00001 0.00000 -0.04656 -0.04678 2.18680 D14 -1.88855 0.00019 0.00000 0.00260 0.00273 -1.88582 D15 0.11975 0.00002 0.00000 -0.03506 -0.03526 0.08449 D16 0.08795 -0.00023 0.00000 -0.08857 -0.08868 -0.00072 D17 2.24901 -0.00005 0.00000 -0.03941 -0.03916 2.20984 D18 -2.02589 -0.00022 0.00000 -0.07707 -0.07715 -2.10304 D19 1.20429 -0.00010 0.00000 -0.08628 -0.08575 1.11854 D20 -3.04463 -0.00012 0.00000 -0.09994 -0.09980 3.13876 D21 -0.91149 0.00017 0.00000 -0.06782 -0.06764 -0.97914 D22 -0.92432 -0.00042 0.00000 -0.11988 -0.11949 -1.04382 D23 1.10994 -0.00045 0.00000 -0.13355 -0.13354 0.97640 D24 -3.04011 -0.00015 0.00000 -0.10142 -0.10138 -3.14149 D25 -2.95782 0.00009 0.00000 -0.04077 -0.04044 -2.99826 D26 -0.92355 0.00007 0.00000 -0.05443 -0.05449 -0.97804 D27 1.20958 0.00036 0.00000 -0.02231 -0.02233 1.18725 D28 -2.51309 -0.00017 0.00000 0.09527 0.09515 -2.41793 D29 0.62708 -0.00037 0.00000 0.01802 0.01788 0.64495 D30 1.64651 0.00018 0.00000 0.13457 0.13473 1.78123 D31 -1.49652 -0.00001 0.00000 0.05732 0.05745 -1.43907 D32 -0.39481 0.00043 0.00000 0.16670 0.16677 -0.22804 D33 2.74535 0.00024 0.00000 0.08945 0.08950 2.83485 D34 -3.12966 0.00018 0.00000 0.08535 0.08457 -3.04509 D35 0.05208 -0.00017 0.00000 -0.02022 -0.02028 0.03181 D36 0.01041 -0.00003 0.00000 0.00309 0.00282 0.01323 D37 -3.09103 -0.00038 0.00000 -0.10248 -0.10203 3.09012 D38 -0.42924 0.00037 0.00000 0.04796 0.04804 -0.38120 D39 -2.58414 0.00005 0.00000 -0.01410 -0.01389 -2.59803 D40 1.69747 0.00029 0.00000 0.01240 0.01254 1.71001 D41 2.74991 0.00005 0.00000 -0.05036 -0.05075 2.69915 D42 0.59501 -0.00027 0.00000 -0.11241 -0.11269 0.48232 D43 -1.40657 -0.00003 0.00000 -0.08592 -0.08625 -1.49282 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.293950 0.001800 NO RMS Displacement 0.054057 0.001200 NO Predicted change in Energy=-5.322115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742906 -1.258471 0.050286 2 1 0 -1.252158 -1.876093 -0.680643 3 1 0 -0.864047 -1.804441 0.981259 4 6 0 0.740372 -1.164698 -0.336507 5 1 0 1.245318 -2.083410 -0.098469 6 1 0 0.852496 -1.121847 -1.426706 7 6 0 1.459230 0.047465 0.331054 8 1 0 1.461777 -0.093869 1.434132 9 1 0 2.508599 0.125912 0.069882 10 6 0 0.699097 1.327095 -0.040587 11 1 0 1.294787 2.183848 -0.289754 12 6 0 -0.650385 1.332656 -0.136748 13 1 0 -1.190404 2.197124 -0.480679 14 6 0 -1.482642 0.097588 0.154234 15 1 0 -2.391709 0.097506 -0.465824 16 1 0 -1.868035 0.178281 1.206674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083998 0.000000 3 H 1.086034 1.708123 0.000000 4 C 1.535746 2.143522 2.172542 0.000000 5 H 2.157705 2.572799 2.386013 1.075019 0.000000 6 H 2.178412 2.356918 3.034921 1.096787 1.686157 7 C 2.575598 3.474943 3.041371 1.559401 2.184234 8 H 2.851659 3.874795 2.922432 2.191406 2.520713 9 H 3.534005 4.326038 3.991443 2.226534 2.550554 10 C 2.961888 3.804928 3.646109 2.509642 3.454454 11 H 4.014646 4.808622 4.709829 3.394455 4.271830 12 C 2.599515 3.309686 3.337210 2.865464 3.907002 13 H 3.524673 4.078590 4.272739 3.879501 4.939818 14 C 1.548196 2.155356 2.164335 2.603072 3.501768 15 H 2.196268 2.289065 2.836406 3.379321 4.256678 16 H 2.160418 2.856873 2.233829 3.314934 4.063449 6 7 8 9 10 6 H 0.000000 7 C 2.196620 0.000000 8 H 3.100380 1.112099 0.000000 9 H 2.557217 1.084223 1.733586 0.000000 10 C 2.818186 1.534071 2.185319 2.174705 0.000000 11 H 3.523621 2.230825 2.861410 2.416150 1.072827 12 C 3.153922 2.514166 2.993972 3.387935 1.352915 13 H 4.010484 3.507208 3.993647 4.275004 2.126228 14 C 3.072338 2.947607 3.216271 3.992232 2.511897 15 H 3.596523 3.932842 4.300675 4.929585 3.353475 16 H 4.003288 3.443039 3.348649 4.522164 3.076622 11 12 13 14 15 11 H 0.000000 12 C 2.128763 0.000000 13 H 2.492549 1.075739 0.000000 14 C 3.501959 1.517469 2.212819 0.000000 15 H 4.239584 2.160114 2.419039 1.100397 0.000000 16 H 4.032994 2.149427 2.716997 1.123686 1.754425 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 -0.987644 -1.077957 0.054061 2 1 0 -1.617730 -1.580992 -0.670506 3 1 0 -1.215668 -1.580151 0.989623 4 6 0 0.480842 -1.298088 -0.337867 5 1 0 0.784335 -2.300172 -0.094173 6 1 0 0.594484 -1.287191 -1.428697 7 6 0 1.439536 -0.257711 0.318071 8 1 0 1.417582 -0.388736 1.422206 9 1 0 2.481019 -0.401519 0.053170 10 6 0 0.961064 1.149602 -0.061278 11 1 0 1.721072 1.861626 -0.318895 12 6 0 -0.358057 1.435613 -0.153460 13 1 0 -0.707636 2.391213 -0.502515 14 6 0 -1.428080 0.403189 0.149628 15 1 0 -2.320013 0.588221 -0.467699 16 1 0 -1.783417 0.569806 1.202550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5767036 4.4807268 2.5065496 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 145.8325106507 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.002738 -0.000648 0.007372 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.206168517641E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0001 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 0.003039858 0.013955481 -0.004933178 2 1 -0.005749369 -0.006643011 -0.010032881 3 1 0.001793522 -0.002944080 0.010745518 4 6 0.003561693 0.017304330 0.004659726 5 1 0.007590028 -0.012637077 0.008390948 6 1 -0.001705532 0.006460294 -0.005713034 7 6 -0.027309587 0.007616695 -0.002590230 8 1 -0.002745112 0.001787989 -0.001941470 9 1 0.006212289 -0.001643380 -0.006567989 10 6 -0.013410112 -0.021878197 0.001881186 11 1 0.003442609 0.003699471 0.001499449 12 6 0.019310746 -0.019141918 0.001035729 13 1 -0.003389231 0.003586954 0.001528101 14 6 0.006907083 0.008787870 0.010421811 15 1 0.000302754 -0.000655746 -0.003763099 16 1 0.002148360 0.002344324 -0.004620586 ------------------------------------------------------------------- Cartesian Forces: Max 0.027309587 RMS 0.008988898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022828553 RMS 0.005274596 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 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88420. Iteration 1 RMS(Cart)= 0.04752074 RMS(Int)= 0.00178479 Iteration 2 RMS(Cart)= 0.00201918 RMS(Int)= 0.00005439 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00005429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04846 0.01325 0.04068 0.00000 0.04068 2.08914 R2 2.05231 0.01049 0.03822 0.00000 0.03822 2.09052 R3 2.90214 -0.00308 0.00218 0.00000 0.00226 2.90439 R4 2.92567 -0.00520 -0.00959 0.00000 -0.00956 2.91610 R5 2.03149 0.01622 0.05493 0.00000 0.05493 2.08643 R6 2.07263 0.00576 0.02052 0.00000 0.02052 2.09315 R7 2.94684 -0.01727 -0.04020 0.00000 -0.04017 2.90667 R8 2.10156 -0.00216 -0.00441 0.00000 -0.00441 2.09715 R9 2.04889 0.00748 0.03894 0.00000 0.03894 2.08783 R10 2.89897 -0.02283 -0.06376 0.00000 -0.06378 2.83519 R11 2.02735 0.00452 0.02268 0.00000 0.02268 2.05002 R12 2.55664 -0.02150 -0.02987 0.00000 -0.02994 2.52670 R13 2.03285 0.00410 0.02080 0.00000 0.02080 2.05366 R14 2.86760 -0.01512 -0.03243 0.00000 -0.03248 2.83513 R15 2.07945 0.00187 0.01196 0.00000 0.01196 2.09141 R16 2.12346 -0.00490 -0.02227 0.00000 -0.02227 2.10119 A1 1.81232 0.00092 0.03539 0.00000 0.03541 1.84773 A2 1.89516 0.00093 -0.00452 0.00000 -0.00458 1.89058 A3 1.89638 0.00180 0.00095 0.00000 0.00091 1.89728 A4 1.93299 -0.00021 -0.02649 0.00000 -0.02653 1.90646 A5 1.90655 0.00057 -0.00716 0.00000 -0.00720 1.89934 A6 2.00966 -0.00350 0.00534 0.00000 0.00552 2.01518 A7 1.92379 0.00049 -0.01636 0.00000 -0.01642 1.90737 A8 1.92994 0.00109 -0.02154 0.00000 -0.02154 1.90840 A9 1.96587 -0.00248 0.00776 0.00000 0.00794 1.97381 A10 1.77774 0.00260 0.07834 0.00000 0.07833 1.85607 A11 1.93156 0.00042 -0.01910 0.00000 -0.01913 1.91243 A12 1.92626 -0.00160 -0.02417 0.00000 -0.02420 1.90205 A13 1.90380 0.00084 0.01809 0.00000 0.01809 1.92189 A14 1.98154 -0.00459 -0.06487 0.00000 -0.06490 1.91663 A15 1.89259 0.00284 0.03294 0.00000 0.03296 1.92555 A16 1.81925 0.00265 0.03235 0.00000 0.03231 1.85156 A17 1.92563 -0.00170 -0.01290 0.00000 -0.01281 1.91283 A18 1.93999 -0.00012 -0.00582 0.00000 -0.00586 1.93413 A19 2.03451 -0.00206 -0.00261 0.00000 -0.00249 2.03203 A20 2.11168 0.00166 -0.00209 0.00000 -0.00206 2.10961 A21 2.13418 0.00048 0.00719 0.00000 0.00731 2.14150 A22 2.12557 -0.00027 0.00605 0.00000 0.00624 2.13181 A23 2.12950 0.00303 0.00893 0.00000 0.00900 2.13850 A24 2.02644 -0.00264 -0.01406 0.00000 -0.01387 2.01256 A25 2.02413 -0.00235 -0.00974 0.00000 -0.00965 2.01448 A26 1.93567 -0.00048 -0.02961 0.00000 -0.02956 1.90610 A27 1.86466 0.00289 0.03295 0.00000 0.03291 1.89757 A28 1.92314 0.00100 -0.00820 0.00000 -0.00812 1.91502 A29 1.88520 -0.00139 -0.00629 0.00000 -0.00631 1.87889 A30 1.81772 0.00069 0.02623 0.00000 0.02620 1.84392 D1 -1.31257 -0.00237 -0.12911 0.00000 -0.12910 -1.44166 D2 0.63962 0.00161 -0.05621 0.00000 -0.05621 0.58341 D3 2.80397 -0.00148 -0.09779 0.00000 -0.09779 2.70619 D4 0.66675 -0.00087 -0.10355 0.00000 -0.10355 0.56320 D5 2.61894 0.00311 -0.03065 0.00000 -0.03067 2.58827 D6 -1.49989 0.00002 -0.07223 0.00000 -0.07225 -1.57214 D7 2.84051 -0.00302 -0.13056 0.00000 -0.13058 2.70993 D8 -1.49050 0.00097 -0.05767 0.00000 -0.05769 -1.54819 D9 0.67386 -0.00212 -0.09925 0.00000 -0.09927 0.57459 D10 -2.13018 0.00041 0.07987 0.00000 0.07987 -2.05031 D11 0.08039 -0.00060 0.03609 0.00000 0.03605 0.11644 D12 2.05069 0.00154 0.06968 0.00000 0.06967 2.12036 D13 2.18680 -0.00190 0.04137 0.00000 0.04139 2.22819 D14 -1.88582 -0.00290 -0.00241 0.00000 -0.00243 -1.88824 D15 0.08449 -0.00077 0.03117 0.00000 0.03119 0.11568 D16 -0.00072 0.00057 0.07841 0.00000 0.07842 0.07770 D17 2.20984 -0.00043 0.03463 0.00000 0.03460 2.24445 D18 -2.10304 0.00171 0.06822 0.00000 0.06823 -2.03481 D19 1.11854 -0.00060 0.07582 0.00000 0.07577 1.19431 D20 3.13876 0.00050 0.08824 0.00000 0.08823 -3.05620 D21 -0.97914 -0.00072 0.05981 0.00000 0.05979 -0.91934 D22 -1.04382 0.00027 0.10566 0.00000 0.10562 -0.93820 D23 0.97640 0.00138 0.11808 0.00000 0.11808 1.09448 D24 -3.14149 0.00015 0.08964 0.00000 0.08964 -3.05185 D25 -2.99826 -0.00220 0.03576 0.00000 0.03572 -2.96253 D26 -0.97804 -0.00109 0.04818 0.00000 0.04818 -0.92985 D27 1.18725 -0.00232 0.01974 0.00000 0.01975 1.20700 D28 -2.41793 0.00138 -0.08413 0.00000 -0.08412 -2.50206 D29 0.64495 0.00244 -0.01581 0.00000 -0.01579 0.62916 D30 1.78123 -0.00038 -0.11913 0.00000 -0.11914 1.66209 D31 -1.43907 0.00068 -0.05080 0.00000 -0.05081 -1.48988 D32 -0.22804 -0.00253 -0.14746 0.00000 -0.14747 -0.37551 D33 2.83485 -0.00147 -0.07914 0.00000 -0.07914 2.75571 D34 -3.04509 -0.00069 -0.07478 0.00000 -0.07470 -3.11979 D35 0.03181 0.00146 0.01793 0.00000 0.01794 0.04974 D36 0.01323 0.00031 -0.00250 0.00000 -0.00247 0.01076 D37 3.09012 0.00246 0.09021 0.00000 0.09017 -3.10289 D38 -0.38120 -0.00141 -0.04248 0.00000 -0.04249 -0.42369 D39 -2.59803 0.00031 0.01228 0.00000 0.01226 -2.58577 D40 1.71001 -0.00026 -0.01109 0.00000 -0.01111 1.69890 D41 2.69915 0.00070 0.04487 0.00000 0.04492 2.74407 D42 0.48232 0.00242 0.09964 0.00000 0.09967 0.58199 D43 -1.49282 0.00185 0.07626 0.00000 0.07630 -1.41652 Item Value Threshold Converged? Maximum Force 0.022829 0.000450 NO RMS Force 0.005275 0.000300 NO Maximum Displacement 0.259649 0.001800 NO RMS Displacement 0.047766 0.001200 NO Predicted change in Energy=-4.460207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750972 -1.255798 0.024713 2 1 0 -1.251188 -1.844266 -0.766286 3 1 0 -0.884429 -1.831324 0.960001 4 6 0 0.746955 -1.172608 -0.309168 5 1 0 1.249726 -2.091878 0.038931 6 1 0 0.876676 -1.143676 -1.408813 7 6 0 1.435274 0.056573 0.308264 8 1 0 1.479027 -0.044993 1.412504 9 1 0 2.483707 0.111024 -0.035940 10 6 0 0.689867 1.307536 -0.052865 11 1 0 1.291303 2.190325 -0.242091 12 6 0 -0.644143 1.309380 -0.143275 13 1 0 -1.203512 2.198260 -0.422596 14 6 0 -1.475346 0.099376 0.166310 15 1 0 -2.381433 0.096138 -0.469173 16 1 0 -1.842123 0.200576 1.211089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105526 0.000000 3 H 1.106258 1.764865 0.000000 4 C 1.536939 2.157001 2.169358 0.000000 5 H 2.168416 2.638988 2.338991 1.104089 0.000000 6 H 2.171821 2.330551 3.030781 1.107648 1.770372 7 C 2.565618 3.461925 3.061036 1.538145 2.173203 8 H 2.892216 3.929196 2.996942 2.184399 2.475686 9 H 3.512126 4.278551 4.013597 2.176849 2.526083 10 C 2.941551 3.769684 3.654689 2.494005 3.446431 11 H 4.014703 4.797600 4.727843 3.407364 4.291616 12 C 2.572892 3.271411 3.337511 2.850076 3.897243 13 H 3.512179 4.057390 4.272112 3.896144 4.963534 14 C 1.543135 2.167424 2.169501 2.604351 3.499120 15 H 2.174869 2.265148 2.828192 3.379664 4.269766 16 H 2.172354 2.905270 2.260274 3.301536 4.023535 6 7 8 9 10 6 H 0.000000 7 C 2.168176 0.000000 8 H 3.087032 1.109764 0.000000 9 H 2.457968 1.104831 1.769665 0.000000 10 C 2.807479 1.500318 2.144624 2.156337 0.000000 11 H 3.556505 2.208284 2.787395 2.405789 1.084826 12 C 3.151502 2.469289 2.960173 3.351272 1.337071 13 H 4.058121 3.476230 3.949151 4.254602 2.124847 14 C 3.091634 2.914395 3.209698 3.964233 2.489144 15 H 3.610448 3.895283 4.296950 4.884414 3.327715 16 H 4.007838 3.402523 3.336302 4.502877 3.038735 11 12 13 14 15 11 H 0.000000 12 C 2.128797 0.000000 13 H 2.501349 1.086748 0.000000 14 C 3.491877 1.500284 2.196820 0.000000 15 H 4.233932 2.143909 2.410101 1.106726 0.000000 16 H 3.986125 2.121062 2.658475 1.111903 1.767779 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 -0.978421 -1.082744 0.032129 2 1 0 -1.586120 -1.569303 -0.752824 3 1 0 -1.219905 -1.611954 0.973101 4 6 0 0.505974 -1.297983 -0.303174 5 1 0 0.819630 -2.294591 0.053763 6 1 0 0.636279 -1.305582 -1.403104 7 6 0 1.423301 -0.221704 0.301828 8 1 0 1.448879 -0.319287 1.406997 9 1 0 2.461263 -0.377116 -0.043329 10 6 0 0.936696 1.147580 -0.071307 11 1 0 1.699048 1.893501 -0.269475 12 6 0 -0.371286 1.410004 -0.161181 13 1 0 -0.746238 2.388565 -0.449019 14 6 0 -1.422800 0.389422 0.160660 15 1 0 -2.313430 0.557758 -0.474386 16 1 0 -1.760185 0.570561 1.204542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6394157 4.5469344 2.5351357 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 146.2352936612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 -0.000069 0.000918 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002438 0.000578 -0.006455 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.246411544504E-02 A.U. after 8 cycles NFock= 7 Conv=0.54D-08 -V/T= 0.9999 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 0.000428804 0.000966113 0.000201900 2 1 -0.000598455 -0.000991662 -0.000306817 3 1 0.000158208 0.000289076 0.000387159 4 6 -0.000366871 0.001373988 0.000636564 5 1 0.000660134 -0.000833050 -0.000293516 6 1 -0.000025557 0.000490216 0.000084319 7 6 -0.001118090 -0.000354378 -0.000561561 8 1 -0.000472358 0.000200123 -0.000211057 9 1 0.000822553 -0.000071293 -0.000088271 10 6 -0.000576378 -0.001047725 0.000282935 11 1 0.000225728 0.000259950 -0.000197992 12 6 0.000667312 -0.001024694 0.000812052 13 1 -0.000297860 0.000286016 0.000052031 14 6 0.001114118 0.000155079 -0.000165705 15 1 -0.000362358 0.000075922 -0.000565391 16 1 -0.000258930 0.000226320 -0.000066650 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373988 RMS 0.000564578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135285 RMS 0.000306667 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00823 0.01256 0.01482 0.01850 Eigenvalues --- 0.02771 0.02936 0.03585 0.04449 0.04723 Eigenvalues --- 0.04959 0.05537 0.05820 0.07806 0.08425 Eigenvalues --- 0.08782 0.09124 0.09916 0.10057 0.11883 Eigenvalues --- 0.12578 0.16000 0.16015 0.19743 0.20301 Eigenvalues --- 0.21893 0.25319 0.26269 0.27325 0.27758 Eigenvalues --- 0.28272 0.28430 0.30871 0.31052 0.31545 Eigenvalues --- 0.31924 0.33068 0.35016 0.35443 0.37930 Eigenvalues --- 0.42965 0.67024 RFO step: Lambda=-5.31576686D-04 EMin= 1.06354119D-04 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.09324217 RMS(Int)= 0.00537204 Iteration 2 RMS(Cart)= 0.00627127 RMS(Int)= 0.00120709 Iteration 3 RMS(Cart)= 0.00002362 RMS(Int)= 0.00120685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08914 0.00102 0.00000 0.00025 0.00025 2.08940 R2 2.09052 0.00016 0.00000 -0.00232 -0.00232 2.08820 R3 2.90439 -0.00009 0.00000 -0.00260 -0.00298 2.90141 R4 2.91610 -0.00037 0.00000 -0.00232 -0.00329 2.91281 R5 2.08643 0.00090 0.00000 -0.00046 -0.00045 2.08597 R6 2.09315 -0.00007 0.00000 -0.00260 -0.00260 2.09055 R7 2.90667 -0.00114 0.00000 -0.00056 0.00004 2.90672 R8 2.09715 -0.00025 0.00000 -0.00059 -0.00059 2.09656 R9 2.08783 0.00080 0.00000 0.00230 0.00230 2.09013 R10 2.83519 -0.00090 0.00000 0.00244 0.00335 2.83854 R11 2.05002 0.00037 0.00000 0.00191 0.00191 2.05193 R12 2.52670 -0.00076 0.00000 0.00075 0.00112 2.52782 R13 2.05366 0.00037 0.00000 0.00262 0.00262 2.05628 R14 2.83513 -0.00096 0.00000 -0.00138 -0.00187 2.83326 R15 2.09141 0.00062 0.00000 0.00325 0.00325 2.09466 R16 2.10119 0.00004 0.00000 0.00159 0.00158 2.10278 A1 1.84773 -0.00007 0.00000 -0.00109 -0.00185 1.84588 A2 1.89058 0.00012 0.00000 -0.00098 0.00067 1.89125 A3 1.89728 0.00012 0.00000 -0.00115 0.00052 1.89781 A4 1.90646 0.00006 0.00000 -0.00131 0.00018 1.90664 A5 1.89934 0.00000 0.00000 0.00288 0.00434 1.90368 A6 2.01518 -0.00021 0.00000 0.00141 -0.00378 2.01140 A7 1.90737 0.00014 0.00000 -0.00297 -0.00181 1.90556 A8 1.90840 0.00007 0.00000 0.00165 0.00226 1.91065 A9 1.97381 0.00004 0.00000 0.00233 -0.00062 1.97319 A10 1.85607 -0.00005 0.00001 -0.00024 -0.00067 1.85540 A11 1.91243 -0.00004 0.00000 -0.00283 -0.00182 1.91061 A12 1.90205 -0.00017 0.00000 0.00193 0.00267 1.90473 A13 1.92189 -0.00001 0.00000 0.00048 0.00075 1.92263 A14 1.91663 -0.00003 0.00000 -0.00243 -0.00190 1.91473 A15 1.92555 0.00007 0.00000 0.01260 0.01119 1.93674 A16 1.85156 0.00009 0.00000 -0.00168 -0.00188 1.84968 A17 1.91283 -0.00019 0.00000 -0.00232 -0.00219 1.91063 A18 1.93413 0.00006 0.00000 -0.00730 -0.00658 1.92754 A19 2.03203 -0.00005 0.00000 -0.00842 -0.00735 2.02468 A20 2.10961 0.00007 0.00000 0.01747 0.01524 2.12485 A21 2.14150 -0.00002 0.00000 -0.00893 -0.00785 2.13365 A22 2.13181 0.00004 0.00000 -0.00800 -0.00621 2.12560 A23 2.13850 0.00016 0.00000 0.01921 0.01563 2.15413 A24 2.01256 -0.00020 0.00000 -0.01133 -0.00955 2.00301 A25 2.01448 -0.00004 0.00000 0.01176 0.00631 2.02079 A26 1.90610 0.00006 0.00000 0.00081 0.00263 1.90873 A27 1.89757 0.00019 0.00000 -0.00084 0.00044 1.89801 A28 1.91502 0.00002 0.00000 -0.00899 -0.00736 1.90766 A29 1.87889 -0.00020 0.00000 -0.00254 -0.00079 1.87810 A30 1.84392 -0.00003 0.00000 -0.00124 -0.00193 1.84199 D1 -1.44166 0.00022 -0.00001 0.11571 0.11518 -1.32648 D2 0.58341 0.00029 0.00000 0.11468 0.11462 0.69803 D3 2.70619 0.00014 -0.00001 0.11991 0.11925 2.82543 D4 0.56320 0.00023 -0.00001 0.11319 0.11344 0.67664 D5 2.58827 0.00030 0.00000 0.11217 0.11288 2.70115 D6 -1.57214 0.00015 -0.00001 0.11740 0.11751 -1.45463 D7 2.70993 0.00012 -0.00001 0.11699 0.11659 2.82651 D8 -1.54819 0.00019 0.00000 0.11597 0.11602 -1.43217 D9 0.57459 0.00005 -0.00001 0.12119 0.12065 0.69524 D10 -2.05031 -0.00025 0.00001 -0.20639 -0.20600 -2.25631 D11 0.11644 -0.00020 0.00000 -0.20897 -0.20898 -0.09255 D12 2.12036 -0.00010 0.00000 -0.21046 -0.20963 1.91073 D13 2.22819 -0.00022 0.00000 -0.20601 -0.20640 2.02179 D14 -1.88824 -0.00018 0.00000 -0.20859 -0.20938 -2.09763 D15 0.11568 -0.00008 0.00000 -0.21008 -0.21003 -0.09435 D16 0.07770 -0.00015 0.00001 -0.20757 -0.20734 -0.12965 D17 2.24445 -0.00011 0.00000 -0.21016 -0.21033 2.03412 D18 -2.03481 0.00000 0.00000 -0.21165 -0.21098 -2.24579 D19 1.19431 -0.00015 0.00001 0.03605 0.03632 1.23063 D20 -3.05620 -0.00006 0.00001 0.03287 0.03335 -3.02284 D21 -0.91934 0.00005 0.00000 0.03043 0.03122 -0.88812 D22 -0.93820 -0.00033 0.00001 0.04033 0.04039 -0.89782 D23 1.09448 -0.00024 0.00001 0.03714 0.03742 1.13190 D24 -3.05185 -0.00013 0.00001 0.03470 0.03529 -3.01656 D25 -2.96253 -0.00016 0.00000 0.04110 0.04070 -2.92183 D26 -0.92985 -0.00007 0.00000 0.03791 0.03774 -0.89211 D27 1.20700 0.00004 0.00000 0.03548 0.03561 1.24261 D28 -2.50206 0.00003 -0.00001 -0.10511 -0.10538 -2.60744 D29 0.62916 -0.00002 0.00000 -0.09204 -0.09237 0.53679 D30 1.66209 0.00012 -0.00001 -0.11230 -0.11212 1.54997 D31 -1.48988 0.00006 0.00000 -0.09924 -0.09911 -1.58899 D32 -0.37551 0.00009 -0.00001 -0.10454 -0.10467 -0.48018 D33 2.75571 0.00003 -0.00001 -0.09148 -0.09165 2.66405 D34 -3.11979 0.00006 -0.00001 -0.00887 -0.00874 -3.12853 D35 0.04974 0.00003 0.00000 -0.00294 -0.00309 0.04665 D36 0.01076 0.00001 0.00000 0.00505 0.00510 0.01586 D37 -3.10289 -0.00003 0.00001 0.01098 0.01075 -3.09214 D38 -0.42369 0.00015 0.00000 0.15935 0.15980 -0.26389 D39 -2.58577 0.00008 0.00000 0.15674 0.15756 -2.42821 D40 1.69890 0.00022 0.00000 0.16418 0.16399 1.86290 D41 2.74407 0.00011 0.00000 0.16490 0.16507 2.90914 D42 0.58199 0.00005 0.00001 0.16229 0.16283 0.74482 D43 -1.41652 0.00018 0.00001 0.16973 0.16927 -1.24725 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.362081 0.001800 NO RMS Displacement 0.094534 0.001200 NO Predicted change in Energy=-4.395610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745365 -1.252828 0.080993 2 1 0 -1.261535 -1.935026 -0.619478 3 1 0 -0.828753 -1.725351 1.076412 4 6 0 0.734600 -1.176498 -0.320518 5 1 0 1.246364 -2.099284 0.003595 6 1 0 0.816455 -1.146899 -1.423361 7 6 0 1.457157 0.045483 0.271625 8 1 0 1.584313 -0.079080 1.366705 9 1 0 2.478364 0.114251 -0.147603 10 6 0 0.691208 1.308073 -0.003088 11 1 0 1.284589 2.211051 -0.110643 12 6 0 -0.642558 1.314084 -0.104978 13 1 0 -1.197220 2.226187 -0.315822 14 6 0 -1.491907 0.095589 0.099391 15 1 0 -2.298465 0.079498 -0.660778 16 1 0 -2.007857 0.205395 1.079153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105661 0.000000 3 H 1.105030 1.762756 0.000000 4 C 1.535361 2.156223 2.167194 0.000000 5 H 2.165517 2.589355 2.365772 1.103850 0.000000 6 H 2.171079 2.363348 3.047981 1.106273 1.768633 7 C 2.563797 3.479622 3.001487 1.538168 2.171704 8 H 2.908288 3.935519 2.935535 2.184734 2.460387 9 H 3.509072 4.290576 3.977357 2.176384 2.537799 10 C 2.937520 3.835470 3.560514 2.505143 3.452292 11 H 4.019440 4.891995 4.622832 3.438318 4.312018 12 C 2.575692 3.347320 3.266269 2.854124 3.902678 13 H 3.530606 4.172773 4.205798 3.912828 4.978235 14 C 1.541393 2.166389 2.170291 2.598435 3.510666 15 H 2.176565 2.266105 2.904369 3.300422 4.213584 16 H 2.171779 2.832622 2.262315 3.374875 4.130172 6 7 8 9 10 6 H 0.000000 7 C 2.169159 0.000000 8 H 3.084528 1.109453 0.000000 9 H 2.445404 1.106049 1.769133 0.000000 10 C 2.838970 1.502091 2.144332 2.154070 0.000000 11 H 3.635686 2.205809 2.741732 2.413097 1.085836 12 C 3.150125 2.481931 3.010932 3.343885 1.337666 13 H 4.081573 3.485151 3.985232 4.242462 2.122945 14 C 3.031681 2.954514 3.331625 3.977990 2.499323 15 H 3.433410 3.869784 4.383126 4.804440 3.298499 16 H 4.008493 3.561460 3.614871 4.651818 3.109999 11 12 13 14 15 11 H 0.000000 12 C 2.125671 0.000000 13 H 2.490321 1.088135 0.000000 14 C 3.496888 1.499297 2.190592 0.000000 15 H 4.205287 2.138958 2.437214 1.108445 0.000000 16 H 4.034658 2.120235 2.585863 1.112742 1.768520 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 -0.900581 -1.138536 0.099165 2 1 0 -1.507188 -1.758849 -0.586200 3 1 0 -1.039574 -1.577493 1.103698 4 6 0 0.573826 -1.266795 -0.309502 5 1 0 0.960662 -2.243281 0.030080 6 1 0 0.651832 -1.268525 -1.413020 7 6 0 1.455932 -0.140963 0.256494 8 1 0 1.572431 -0.261239 1.353238 9 1 0 2.474530 -0.216114 -0.167950 10 6 0 0.862575 1.206922 -0.039159 11 1 0 1.569841 2.020976 -0.166164 12 6 0 -0.459221 1.388146 -0.135933 13 1 0 -0.889268 2.361818 -0.361897 14 6 0 -1.461439 0.297191 0.094861 15 1 0 -2.267841 0.374443 -0.661709 16 1 0 -1.951977 0.492466 1.074369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6448679 4.5289511 2.5126612 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 146.1112425576 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 0.002307 -0.002275 -0.031453 Ang= 3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.315093986723E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 0.9999 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 0.000363357 0.001044670 -0.000008478 2 1 -0.000738155 -0.001132039 -0.000123863 3 1 0.000380251 0.000314745 0.001156132 4 6 0.000128882 0.002002012 0.000711465 5 1 0.000821544 -0.001161214 -0.000287475 6 1 -0.000147229 0.000731467 -0.000549641 7 6 -0.002222792 0.000673750 -0.000986710 8 1 -0.000675712 0.000250514 -0.000058783 9 1 0.000473208 -0.000128833 -0.000069032 10 6 -0.001219272 -0.002162125 0.000622359 11 1 0.000315911 0.000017104 -0.000524374 12 6 0.002308772 -0.000884567 0.001651164 13 1 -0.000067258 0.000156719 -0.000163155 14 6 0.000308050 0.000373712 -0.000349973 15 1 0.000222161 0.000043428 -0.000521678 16 1 -0.000251721 -0.000139343 -0.000497958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002308772 RMS 0.000867317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002664630 RMS 0.000528281 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -6.87D-04 DEPred=-4.40D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-01 DXNew= 2.2568D+00 2.5954D+00 Trust test= 1.56D+00 RLast= 8.65D-01 DXMaxT set to 2.26D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00050 0.00617 0.01234 0.01387 0.01843 Eigenvalues --- 0.02766 0.02904 0.03594 0.04335 0.04707 Eigenvalues --- 0.04919 0.05499 0.05757 0.07807 0.08394 Eigenvalues --- 0.08752 0.09226 0.09839 0.10041 0.11930 Eigenvalues --- 0.12566 0.15962 0.16010 0.19788 0.20142 Eigenvalues --- 0.21832 0.25232 0.26331 0.26985 0.27730 Eigenvalues --- 0.27931 0.28283 0.30472 0.31035 0.31471 Eigenvalues --- 0.31545 0.32225 0.34708 0.35393 0.37289 Eigenvalues --- 0.42545 0.64500 Use linear search instead of GDIIS. RFO step: Lambda=-1.43502012D-03 EMin=-4.97820525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09614557 RMS(Int)= 0.01573192 Iteration 2 RMS(Cart)= 0.01590664 RMS(Int)= 0.00173696 Iteration 3 RMS(Cart)= 0.00019798 RMS(Int)= 0.00172799 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00172799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08940 0.00112 0.00000 0.00495 0.00495 2.09435 R2 2.08820 0.00088 0.00000 0.00096 0.00096 2.08916 R3 2.90141 -0.00006 0.00000 -0.00190 -0.00272 2.89869 R4 2.91281 -0.00048 0.00000 -0.00478 -0.00638 2.90643 R5 2.08597 0.00127 0.00000 0.00423 0.00423 2.09021 R6 2.09055 0.00056 0.00000 0.00049 0.00049 2.09104 R7 2.90672 -0.00175 0.00000 -0.00661 -0.00576 2.90096 R8 2.09656 -0.00016 0.00000 -0.00065 -0.00065 2.09591 R9 2.09013 0.00046 0.00000 0.00156 0.00156 2.09169 R10 2.83854 -0.00266 0.00000 -0.00558 -0.00399 2.83455 R11 2.05193 0.00024 0.00000 0.00119 0.00119 2.05312 R12 2.52782 -0.00234 0.00000 -0.00236 -0.00156 2.52626 R13 2.05628 0.00020 0.00000 0.00190 0.00190 2.05817 R14 2.83326 -0.00072 0.00000 -0.00010 -0.00078 2.83248 R15 2.09466 0.00020 0.00000 0.00392 0.00392 2.09858 R16 2.10278 -0.00034 0.00000 0.00208 0.00208 2.10486 A1 1.84588 -0.00004 0.00000 -0.00221 -0.00338 1.84250 A2 1.89125 0.00015 0.00000 0.00500 0.00760 1.89886 A3 1.89781 0.00020 0.00000 0.00205 0.00450 1.90231 A4 1.90664 0.00020 0.00000 0.00562 0.00763 1.91427 A5 1.90368 0.00005 0.00000 0.00729 0.00944 1.91313 A6 2.01140 -0.00053 0.00000 -0.01672 -0.02430 1.98710 A7 1.90556 0.00015 0.00000 0.00798 0.00970 1.91526 A8 1.91065 0.00013 0.00000 0.00286 0.00378 1.91443 A9 1.97319 -0.00017 0.00000 -0.00898 -0.01338 1.95981 A10 1.85540 -0.00002 0.00000 -0.00503 -0.00573 1.84967 A11 1.91061 0.00005 0.00000 0.00126 0.00283 1.91344 A12 1.90473 -0.00013 0.00000 0.00213 0.00325 1.90798 A13 1.92263 0.00001 0.00000 -0.00071 -0.00036 1.92227 A14 1.91473 -0.00025 0.00000 0.00334 0.00393 1.91867 A15 1.93674 0.00038 0.00000 0.00828 0.00663 1.94336 A16 1.84968 0.00021 0.00000 0.00047 0.00023 1.84991 A17 1.91063 -0.00027 0.00000 -0.00824 -0.00812 1.90251 A18 1.92754 -0.00009 0.00000 -0.00360 -0.00272 1.92482 A19 2.02468 -0.00032 0.00000 -0.00834 -0.00711 2.01757 A20 2.12485 0.00028 0.00000 0.01335 0.01082 2.13568 A21 2.13365 0.00004 0.00000 -0.00498 -0.00376 2.12989 A22 2.12560 -0.00019 0.00000 -0.00661 -0.00433 2.12127 A23 2.15413 0.00033 0.00000 0.01424 0.00934 2.16348 A24 2.00301 -0.00013 0.00000 -0.00686 -0.00458 1.99843 A25 2.02079 -0.00034 0.00000 -0.00092 -0.00880 2.01200 A26 1.90873 0.00008 0.00000 0.00633 0.00880 1.91753 A27 1.89801 0.00009 0.00000 -0.00101 0.00096 1.89897 A28 1.90766 0.00022 0.00000 -0.00349 -0.00130 1.90636 A29 1.87810 0.00000 0.00000 0.00191 0.00470 1.88281 A30 1.84199 -0.00002 0.00000 -0.00315 -0.00414 1.83785 D1 -1.32648 0.00016 0.00000 0.15502 0.15427 -1.17221 D2 0.69803 0.00029 0.00000 0.15508 0.15503 0.85306 D3 2.82543 0.00010 0.00000 0.15375 0.15281 2.97824 D4 0.67664 0.00030 0.00000 0.15807 0.15848 0.83512 D5 2.70115 0.00043 0.00000 0.15812 0.15924 2.86039 D6 -1.45463 0.00024 0.00000 0.15679 0.15702 -1.29761 D7 2.82651 0.00014 0.00000 0.16002 0.15930 2.98581 D8 -1.43217 0.00028 0.00000 0.16008 0.16006 -1.27210 D9 0.69524 0.00009 0.00000 0.15874 0.15784 0.85308 D10 -2.25631 -0.00040 0.00000 -0.24725 -0.24633 -2.50264 D11 -0.09255 -0.00030 0.00000 -0.24742 -0.24750 -0.34004 D12 1.91073 -0.00023 0.00000 -0.24833 -0.24715 1.66358 D13 2.02179 -0.00048 0.00000 -0.24963 -0.24988 1.77191 D14 -2.09763 -0.00038 0.00000 -0.24981 -0.25105 -2.34867 D15 -0.09435 -0.00032 0.00000 -0.25071 -0.25070 -0.34505 D16 -0.12965 -0.00041 0.00000 -0.25073 -0.24975 -0.37940 D17 2.03412 -0.00031 0.00000 -0.25091 -0.25092 1.78320 D18 -2.24579 -0.00025 0.00000 -0.25181 -0.25057 -2.49636 D19 1.23063 -0.00023 0.00000 0.00783 0.00824 1.23887 D20 -3.02284 -0.00012 0.00000 0.00994 0.01061 -3.01223 D21 -0.88812 -0.00016 0.00000 0.01319 0.01433 -0.87380 D22 -0.89782 -0.00034 0.00000 0.00281 0.00292 -0.89490 D23 1.13190 -0.00023 0.00000 0.00492 0.00529 1.13719 D24 -3.01656 -0.00027 0.00000 0.00816 0.00900 -3.00756 D25 -2.92183 -0.00027 0.00000 0.00694 0.00637 -2.91546 D26 -0.89211 -0.00016 0.00000 0.00905 0.00875 -0.88337 D27 1.24261 -0.00019 0.00000 0.01230 0.01246 1.25506 D28 -2.60744 0.00034 0.00000 -0.07762 -0.07801 -2.68545 D29 0.53679 0.00009 0.00000 -0.09044 -0.09082 0.44597 D30 1.54997 0.00026 0.00000 -0.07663 -0.07642 1.47355 D31 -1.58899 0.00001 0.00000 -0.08945 -0.08922 -1.67821 D32 -0.48018 0.00021 0.00000 -0.07024 -0.07038 -0.55056 D33 2.66405 -0.00003 0.00000 -0.08307 -0.08319 2.58086 D34 -3.12853 0.00029 0.00000 0.01804 0.01807 -3.11047 D35 0.04665 0.00006 0.00000 -0.01117 -0.01151 0.03514 D36 0.01586 0.00003 0.00000 0.00442 0.00445 0.02031 D37 -3.09214 -0.00020 0.00000 -0.02480 -0.02513 -3.11727 D38 -0.26389 0.00030 0.00000 0.19032 0.19066 -0.07323 D39 -2.42821 0.00027 0.00000 0.18539 0.18652 -2.24169 D40 1.86290 0.00018 0.00000 0.18985 0.18957 2.05246 D41 2.90914 0.00008 0.00000 0.16301 0.16298 3.07212 D42 0.74482 0.00005 0.00000 0.15808 0.15883 0.90366 D43 -1.24725 -0.00003 0.00000 0.16254 0.16188 -1.08537 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.371299 0.001800 NO RMS Displacement 0.106596 0.001200 NO Predicted change in Energy=-1.424843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736158 -1.242080 0.152737 2 1 0 -1.272711 -2.022417 -0.422995 3 1 0 -0.756155 -1.582774 1.204279 4 6 0 0.714654 -1.173708 -0.340609 5 1 0 1.244359 -2.107278 -0.073600 6 1 0 0.730492 -1.119906 -1.445720 7 6 0 1.470005 0.031265 0.237392 8 1 0 1.665929 -0.123448 1.318041 9 1 0 2.463265 0.119773 -0.242992 10 6 0 0.691123 1.300696 0.058987 11 1 0 1.281511 2.211822 0.017807 12 6 0 -0.640839 1.313109 -0.054409 13 1 0 -1.190574 2.239998 -0.212177 14 6 0 -1.499438 0.087150 0.026085 15 1 0 -2.172304 0.053320 -0.856730 16 1 0 -2.173772 0.199124 0.905509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108280 0.000000 3 H 1.105537 1.762991 0.000000 4 C 1.533923 2.162571 2.171933 0.000000 5 H 2.173072 2.542620 2.431076 1.106089 0.000000 6 H 2.172798 2.423491 3.073574 1.106533 1.766826 7 C 2.548671 3.489443 2.914752 1.535122 2.172785 8 H 2.894700 3.908055 2.830029 2.181533 2.459668 9 H 3.499650 4.310325 3.918919 2.177215 2.544441 10 C 2.917470 3.889992 3.423552 2.506572 3.455131 11 H 4.002328 4.964589 4.467522 3.451319 4.320226 12 C 2.565343 3.414800 3.159705 2.846670 3.905558 13 H 3.530513 4.268416 4.099836 3.911493 4.984667 14 C 1.538015 2.168722 2.174686 2.574186 3.514807 15 H 2.181651 2.303493 2.988318 3.179073 4.117651 16 H 2.170361 2.740818 2.296533 3.432270 4.238131 6 7 8 9 10 6 H 0.000000 7 C 2.169087 0.000000 8 H 3.083236 1.109110 0.000000 9 H 2.446603 1.106873 1.769667 0.000000 10 C 2.850440 1.499980 2.136270 2.150874 0.000000 11 H 3.680482 2.199676 2.700346 2.416863 1.086464 12 C 3.120234 2.486752 3.044420 3.330928 1.336838 13 H 4.062152 3.487018 4.010867 4.224553 2.120520 14 C 2.931856 2.977476 3.425354 3.971962 2.504463 15 H 3.185842 3.803157 4.415077 4.676494 3.254797 16 H 3.962684 3.708323 3.875247 4.777809 3.183973 11 12 13 14 15 11 H 0.000000 12 C 2.123283 0.000000 13 H 2.482920 1.089138 0.000000 14 C 3.499711 1.498882 2.187903 0.000000 15 H 4.165667 2.139199 2.482096 1.110520 0.000000 16 H 4.096089 2.124215 2.526077 1.113845 1.768261 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 -0.850993 -1.152538 0.181100 2 1 0 -1.469094 -1.891607 -0.366634 3 1 0 -0.893993 -1.458373 1.242622 4 6 0 0.594099 -1.244914 -0.324960 5 1 0 1.030319 -2.218730 -0.033707 6 1 0 0.603636 -1.225554 -1.431282 7 6 0 1.472478 -0.105474 0.210507 8 1 0 1.663251 -0.247197 1.293856 9 1 0 2.464504 -0.131448 -0.279776 10 6 0 0.822952 1.230014 -0.000514 11 1 0 1.501243 2.075567 -0.073766 12 6 0 -0.502173 1.372910 -0.104245 13 1 0 -0.957843 2.345313 -0.285957 14 6 0 -1.478458 0.242375 0.019872 15 1 0 -2.160566 0.250364 -0.856439 16 1 0 -2.128889 0.447424 0.900522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783507 4.5268836 2.5183964 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 146.2059890128 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.002559 -0.002419 -0.015604 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.452297952145E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9998 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 -0.000220915 -0.001066040 -0.001130038 2 1 -0.000071748 -0.000139586 0.000656360 3 1 0.000899143 0.000973897 0.000807107 4 6 0.000767306 -0.000658630 -0.000191779 5 1 -0.000213050 -0.000265049 -0.000100182 6 1 -0.000527587 0.000690168 -0.000485705 7 6 -0.000827831 0.000989279 0.000609176 8 1 -0.000077720 -0.000199282 0.000504032 9 1 0.000226276 -0.000287647 -0.000116989 10 6 -0.000773124 -0.000840544 -0.001131799 11 1 0.000210839 0.000373755 0.000069076 12 6 0.001071241 -0.000179786 0.000238269 13 1 -0.000071145 0.000140291 0.000576625 14 6 -0.001796300 0.000899512 0.000898468 15 1 0.001380052 0.000031621 -0.000183111 16 1 0.000024564 -0.000461958 -0.001019512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796300 RMS 0.000682942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890316 RMS 0.000291306 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 Update second derivatives using D2CorX and points 9 10 DE= -1.37D-03 DEPred=-1.42D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.7954D+00 3.0159D+00 Trust test= 9.63D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00225 0.00151 0.00752 0.01242 0.01836 Eigenvalues --- 0.02163 0.02864 0.03495 0.04070 0.04713 Eigenvalues --- 0.04890 0.05464 0.05683 0.07720 0.07983 Eigenvalues --- 0.08522 0.09118 0.09547 0.09958 0.11893 Eigenvalues --- 0.12459 0.15965 0.15986 0.18933 0.19767 Eigenvalues --- 0.21782 0.22888 0.25303 0.26547 0.27628 Eigenvalues --- 0.27780 0.28308 0.29996 0.31001 0.31160 Eigenvalues --- 0.31549 0.32327 0.34795 0.35421 0.37133 Eigenvalues --- 0.41907 0.63810 RFO step: Lambda=-3.01866410D-03 EMin=-2.24565742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07790214 RMS(Int)= 0.01862597 Iteration 2 RMS(Cart)= 0.01335814 RMS(Int)= 0.00183481 Iteration 3 RMS(Cart)= 0.00023352 RMS(Int)= 0.00181713 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00181713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09435 -0.00021 0.00000 -0.05179 -0.05179 2.04255 R2 2.08916 0.00045 0.00000 -0.00875 -0.00875 2.08041 R3 2.89869 -0.00027 0.00000 -0.01549 -0.01610 2.88260 R4 2.90643 0.00042 0.00000 0.03362 0.03292 2.93935 R5 2.09021 0.00010 0.00000 -0.04037 -0.04037 2.04984 R6 2.09104 0.00051 0.00000 0.00088 0.00088 2.09193 R7 2.90096 0.00009 0.00000 0.05984 0.05911 2.96007 R8 2.09591 0.00051 0.00000 0.02380 0.02380 2.11971 R9 2.09169 0.00023 0.00000 0.00181 0.00181 2.09350 R10 2.83455 -0.00041 0.00000 0.05061 0.05133 2.88588 R11 2.05312 0.00043 0.00000 0.01417 0.01417 2.06729 R12 2.52626 -0.00089 0.00000 0.01315 0.01419 2.54045 R13 2.05817 0.00007 0.00000 0.00238 0.00238 2.06055 R14 2.83248 -0.00003 0.00000 0.01725 0.01769 2.85016 R15 2.09858 -0.00069 0.00000 -0.03389 -0.03389 2.06469 R16 2.10486 -0.00087 0.00000 -0.03211 -0.03211 2.07275 A1 1.84250 0.00023 0.00000 0.04651 0.04725 1.88975 A2 1.89886 -0.00001 0.00000 0.01715 0.01642 1.91527 A3 1.90231 0.00006 0.00000 0.01980 0.01934 1.92165 A4 1.91427 -0.00018 0.00000 -0.06723 -0.06739 1.84688 A5 1.91313 -0.00013 0.00000 -0.03163 -0.03254 1.88059 A6 1.98710 0.00005 0.00000 0.01883 0.01778 2.00488 A7 1.91526 -0.00008 0.00000 -0.05346 -0.05407 1.86119 A8 1.91443 -0.00006 0.00000 -0.02360 -0.02247 1.89196 A9 1.95981 -0.00037 0.00000 -0.03650 -0.03707 1.92274 A10 1.84967 0.00014 0.00000 0.06394 0.06245 1.91212 A11 1.91344 0.00024 0.00000 0.01378 0.01109 1.92453 A12 1.90798 0.00016 0.00000 0.04200 0.04098 1.94896 A13 1.92227 -0.00009 0.00000 -0.00247 -0.00402 1.91825 A14 1.91867 -0.00031 0.00000 -0.03981 -0.04035 1.87832 A15 1.94336 0.00014 0.00000 -0.00040 0.00146 1.94483 A16 1.84991 0.00009 0.00000 -0.01049 -0.01075 1.83916 A17 1.90251 0.00010 0.00000 0.05142 0.05082 1.95333 A18 1.92482 0.00006 0.00000 0.00209 0.00083 1.92565 A19 2.01757 -0.00005 0.00000 0.01261 0.00326 2.02084 A20 2.13568 0.00014 0.00000 -0.00271 -0.00604 2.12964 A21 2.12989 -0.00008 0.00000 -0.00791 -0.01661 2.11328 A22 2.12127 -0.00005 0.00000 0.00286 -0.00253 2.11874 A23 2.16348 0.00006 0.00000 -0.00194 -0.00194 2.16153 A24 1.99843 -0.00002 0.00000 -0.00143 -0.00649 1.99194 A25 2.01200 -0.00020 0.00000 -0.00861 -0.00865 2.00334 A26 1.91753 -0.00012 0.00000 -0.04231 -0.04538 1.87215 A27 1.89897 -0.00005 0.00000 0.01154 0.01102 1.90999 A28 1.90636 0.00001 0.00000 -0.05289 -0.05499 1.85137 A29 1.88281 0.00023 0.00000 0.06219 0.06137 1.94418 A30 1.83785 0.00017 0.00000 0.03714 0.03852 1.87637 D1 -1.17221 0.00016 0.00000 0.05196 0.05274 -1.11947 D2 0.85306 0.00025 0.00000 0.08495 0.08485 0.93791 D3 2.97824 0.00016 0.00000 0.09722 0.09697 3.07521 D4 0.83512 0.00033 0.00000 0.08044 0.08063 0.91575 D5 2.86039 0.00042 0.00000 0.11343 0.11273 2.97312 D6 -1.29761 0.00033 0.00000 0.12570 0.12486 -1.17276 D7 2.98581 0.00006 0.00000 0.00130 0.00206 2.98787 D8 -1.27210 0.00015 0.00000 0.03428 0.03417 -1.23793 D9 0.85308 0.00006 0.00000 0.04656 0.04629 0.89937 D10 -2.50264 -0.00023 0.00000 -0.12680 -0.12752 -2.63016 D11 -0.34004 -0.00047 0.00000 -0.23839 -0.23805 -0.57810 D12 1.66358 -0.00036 0.00000 -0.21059 -0.21111 1.45247 D13 1.77191 -0.00047 0.00000 -0.17602 -0.17644 1.59548 D14 -2.34867 -0.00071 0.00000 -0.28761 -0.28697 -2.63565 D15 -0.34505 -0.00060 0.00000 -0.25981 -0.26003 -0.60508 D16 -0.37940 -0.00017 0.00000 -0.07751 -0.07828 -0.45767 D17 1.78320 -0.00041 0.00000 -0.18910 -0.18881 1.59439 D18 -2.49636 -0.00030 0.00000 -0.16130 -0.16187 -2.65823 D19 1.23887 -0.00001 0.00000 0.04151 0.04129 1.28015 D20 -3.01223 -0.00014 0.00000 0.00383 0.00344 -3.00879 D21 -0.87380 -0.00018 0.00000 -0.02145 -0.02169 -0.89548 D22 -0.89490 0.00017 0.00000 0.12485 0.12540 -0.76950 D23 1.13719 0.00004 0.00000 0.08716 0.08755 1.22474 D24 -3.00756 0.00000 0.00000 0.06188 0.06243 -2.94513 D25 -2.91546 -0.00022 0.00000 0.01658 0.01579 -2.89967 D26 -0.88337 -0.00035 0.00000 -0.02111 -0.02206 -0.90543 D27 1.25506 -0.00039 0.00000 -0.04639 -0.04718 1.20788 D28 -2.68545 0.00007 0.00000 -0.17823 -0.17876 -2.86422 D29 0.44597 0.00028 0.00000 0.03981 0.03996 0.48594 D30 1.47355 0.00002 0.00000 -0.20945 -0.21041 1.26314 D31 -1.67821 0.00022 0.00000 0.00860 0.00832 -1.66989 D32 -0.55056 -0.00018 0.00000 -0.22774 -0.22822 -0.77878 D33 2.58086 0.00002 0.00000 -0.00970 -0.00949 2.57137 D34 -3.11047 -0.00025 0.00000 -0.22877 -0.22861 2.94411 D35 0.03514 -0.00012 0.00000 -0.06459 -0.06459 -0.02945 D36 0.02031 -0.00003 0.00000 0.00331 0.00165 0.02196 D37 -3.11727 0.00010 0.00000 0.16749 0.16568 -2.95160 D38 -0.07323 0.00005 0.00000 0.07491 0.07457 0.00134 D39 -2.24169 0.00036 0.00000 0.18046 0.17922 -2.06248 D40 2.05246 0.00003 0.00000 0.13104 0.13164 2.18410 D41 3.07212 0.00017 0.00000 0.22867 0.22788 -2.98319 D42 0.90366 0.00048 0.00000 0.33422 0.33253 1.23619 D43 -1.08537 0.00015 0.00000 0.28481 0.28495 -0.80042 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.337174 0.001800 NO RMS Displacement 0.087211 0.001200 NO Predicted change in Energy=-2.703695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722496 -1.237513 0.160483 2 1 0 -1.264140 -2.052713 -0.298165 3 1 0 -0.639113 -1.442002 1.239013 4 6 0 0.707829 -1.207079 -0.368764 5 1 0 1.178640 -2.128959 -0.044562 6 1 0 0.670665 -1.179012 -1.474784 7 6 0 1.473678 0.028034 0.215691 8 1 0 1.715278 -0.148903 1.296683 9 1 0 2.453277 0.089015 -0.298076 10 6 0 0.686184 1.320481 0.011732 11 1 0 1.252165 2.247844 0.139860 12 6 0 -0.655560 1.332088 -0.071126 13 1 0 -1.218930 2.264924 -0.033752 14 6 0 -1.511715 0.091882 -0.010485 15 1 0 -2.034309 0.037873 -0.968461 16 1 0 -2.272062 0.168684 0.776317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080873 0.000000 3 H 1.100907 1.768204 0.000000 4 C 1.525404 2.146798 2.110542 0.000000 5 H 2.109748 2.457092 2.328884 1.084727 0.000000 6 H 2.149050 2.427190 3.024794 1.107001 1.790524 7 C 2.535317 3.476952 2.769852 1.566402 2.192578 8 H 2.901511 3.878784 2.686743 2.215491 2.451028 9 H 3.472101 4.290243 3.777504 2.175188 2.570677 10 C 2.924011 3.908738 3.300597 2.556131 3.484870 11 H 4.005923 5.001844 4.289525 3.534330 4.381303 12 C 2.580886 3.446562 3.067949 2.897376 3.917122 13 H 3.542773 4.325962 3.961997 3.984901 5.005463 14 C 1.555438 2.177921 2.162285 2.596543 3.488739 15 H 2.149879 2.326587 3.001590 3.070646 3.983942 16 H 2.181238 2.665525 2.339854 3.476160 4.226150 6 7 8 9 10 6 H 0.000000 7 C 2.226992 0.000000 8 H 3.135820 1.121704 0.000000 9 H 2.483997 1.107831 1.773275 0.000000 10 C 2.908167 1.527143 2.206631 2.176030 0.000000 11 H 3.832565 2.232123 2.701315 2.508983 1.093962 12 C 3.167767 2.513260 3.112091 3.355831 1.344350 13 H 4.184236 3.509421 4.025692 4.276628 2.126852 14 C 2.919267 2.994628 3.490006 3.975409 2.518076 15 H 3.008996 3.702470 4.384651 4.537671 3.163376 16 H 3.942509 3.790072 4.033673 4.846596 3.265340 11 12 13 14 15 11 H 0.000000 12 C 2.126626 0.000000 13 H 2.477245 1.090397 0.000000 14 C 3.508533 1.508241 2.192802 0.000000 15 H 4.112573 2.093120 2.549173 1.092585 0.000000 16 H 4.141033 2.164428 2.481838 1.096852 1.765755 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 -0.473236 -1.338950 0.210211 2 1 0 -0.855018 -2.256341 -0.215140 3 1 0 -0.349662 -1.486240 1.294199 4 6 0 0.924621 -1.061537 -0.333750 5 1 0 1.560015 -1.867704 0.016968 6 1 0 0.879235 -1.079843 -1.439669 7 6 0 1.448858 0.314319 0.200860 8 1 0 1.722754 0.223612 1.284823 9 1 0 2.398245 0.538397 -0.324254 10 6 0 0.433681 1.429650 -0.039181 11 1 0 0.817388 2.450063 0.051806 12 6 0 -0.886996 1.188446 -0.109239 13 1 0 -1.614178 2.000879 -0.098072 14 6 0 -1.496883 -0.186500 0.001901 15 1 0 -2.003417 -0.370516 -0.948521 16 1 0 -2.255630 -0.224872 0.793049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5806123 4.5210612 2.4919817 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 145.8941220336 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989647 0.004661 -0.002025 -0.143431 Ang= 16.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.163527118448E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0001 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 -0.002185931 0.017709061 0.011956684 2 1 -0.007559635 -0.008028003 -0.003773575 3 1 -0.004540571 -0.002836920 0.005829932 4 6 -0.000213501 0.022031914 0.003227505 5 1 0.010050416 -0.007492156 -0.001585527 6 1 0.005441208 0.001936455 0.001720164 7 6 -0.008348789 -0.001615681 -0.015895297 8 1 -0.005855394 0.004629161 -0.008075515 9 1 -0.000745727 0.002050860 0.000913147 10 6 -0.002660018 -0.014743835 0.018522005 11 1 0.000403127 -0.004751940 -0.007234965 12 6 0.008757973 -0.005106050 0.016674524 13 1 0.000768407 -0.000653046 -0.006361986 14 6 0.016545275 -0.004274002 -0.011246640 15 1 -0.008557101 -0.000813462 -0.007707254 16 1 -0.001299738 0.001957644 0.003036797 ------------------------------------------------------------------- Cartesian Forces: Max 0.022031914 RMS 0.008459001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023501741 RMS 0.005095648 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 6.16D-03 DEPred=-2.70D-03 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.01D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89533. Iteration 1 RMS(Cart)= 0.07217423 RMS(Int)= 0.01225559 Iteration 2 RMS(Cart)= 0.00932517 RMS(Int)= 0.00021049 Iteration 3 RMS(Cart)= 0.00011439 RMS(Int)= 0.00016985 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04255 0.01144 0.04637 0.00000 0.04637 2.08892 R2 2.08041 0.00589 0.00783 0.00000 0.00783 2.08825 R3 2.88260 0.01187 0.01441 0.00000 0.01447 2.89707 R4 2.93935 -0.00868 -0.02948 0.00000 -0.02942 2.90994 R5 2.04984 0.01026 0.03614 0.00000 0.03614 2.08598 R6 2.09193 -0.00185 -0.00079 0.00000 -0.00079 2.09114 R7 2.96007 -0.01816 -0.05292 0.00000 -0.05285 2.90722 R8 2.11971 -0.00977 -0.02131 0.00000 -0.02131 2.09840 R9 2.09350 -0.00097 -0.00162 0.00000 -0.00162 2.09188 R10 2.88588 -0.02350 -0.04596 0.00000 -0.04602 2.83986 R11 2.06729 -0.00467 -0.01269 0.00000 -0.01269 2.05460 R12 2.54045 -0.01200 -0.01271 0.00000 -0.01281 2.52765 R13 2.06055 -0.00117 -0.00213 0.00000 -0.00213 2.05842 R14 2.85016 -0.00615 -0.01583 0.00000 -0.01587 2.83429 R15 2.06469 0.01089 0.03035 0.00000 0.03035 2.09503 R16 2.07275 0.00322 0.02875 0.00000 0.02875 2.10150 A1 1.88975 -0.00232 -0.04230 0.00000 -0.04237 1.84737 A2 1.91527 0.00311 -0.01470 0.00000 -0.01463 1.90064 A3 1.92165 0.00018 -0.01731 0.00000 -0.01726 1.90438 A4 1.84688 0.00504 0.06034 0.00000 0.06036 1.90724 A5 1.88059 0.00115 0.02913 0.00000 0.02922 1.90981 A6 2.00488 -0.00690 -0.01592 0.00000 -0.01584 1.98904 A7 1.86119 0.00373 0.04841 0.00000 0.04847 1.90966 A8 1.89196 0.00234 0.02012 0.00000 0.02001 1.91197 A9 1.92274 0.00174 0.03319 0.00000 0.03326 1.95600 A10 1.91212 -0.00104 -0.05591 0.00000 -0.05577 1.85635 A11 1.92453 -0.00256 -0.00993 0.00000 -0.00969 1.91484 A12 1.94896 -0.00379 -0.03669 0.00000 -0.03660 1.91235 A13 1.91825 0.00073 0.00360 0.00000 0.00375 1.92200 A14 1.87832 0.00130 0.03613 0.00000 0.03618 1.91449 A15 1.94483 0.00183 -0.00131 0.00000 -0.00149 1.94334 A16 1.83916 0.00117 0.00962 0.00000 0.00964 1.84880 A17 1.95333 -0.00387 -0.04550 0.00000 -0.04545 1.90788 A18 1.92565 -0.00103 -0.00075 0.00000 -0.00062 1.92502 A19 2.02084 -0.00315 -0.00292 0.00000 -0.00207 2.01876 A20 2.12964 0.00375 0.00541 0.00000 0.00572 2.13536 A21 2.11328 0.00051 0.01487 0.00000 0.01572 2.12900 A22 2.11874 -0.00092 0.00226 0.00000 0.00275 2.12150 A23 2.16153 0.00240 0.00174 0.00000 0.00174 2.16327 A24 1.99194 -0.00080 0.00581 0.00000 0.00630 1.99824 A25 2.00334 -0.00223 0.00775 0.00000 0.00776 2.01111 A26 1.87215 0.00261 0.04063 0.00000 0.04091 1.91306 A27 1.90999 0.00014 -0.00987 0.00000 -0.00982 1.90017 A28 1.85137 0.00231 0.04923 0.00000 0.04944 1.90081 A29 1.94418 -0.00137 -0.05495 0.00000 -0.05488 1.88930 A30 1.87637 -0.00119 -0.03449 0.00000 -0.03462 1.84175 D1 -1.11947 -0.00151 -0.04722 0.00000 -0.04730 -1.16677 D2 0.93791 0.00047 -0.07597 0.00000 -0.07596 0.86195 D3 3.07521 -0.00161 -0.08682 0.00000 -0.08680 2.98841 D4 0.91575 0.00005 -0.07219 0.00000 -0.07220 0.84354 D5 2.97312 0.00203 -0.10093 0.00000 -0.10087 2.87226 D6 -1.17276 -0.00005 -0.11179 0.00000 -0.11171 -1.28447 D7 2.98787 0.00094 -0.00185 0.00000 -0.00192 2.98596 D8 -1.23793 0.00292 -0.03059 0.00000 -0.03058 -1.26851 D9 0.89937 0.00084 -0.04145 0.00000 -0.04142 0.85795 D10 -2.63016 -0.00248 0.11417 0.00000 0.11423 -2.51593 D11 -0.57810 0.00088 0.21314 0.00000 0.21311 -0.36499 D12 1.45247 0.00098 0.18901 0.00000 0.18906 1.64153 D13 1.59548 -0.00047 0.15797 0.00000 0.15800 1.75348 D14 -2.63565 0.00289 0.25694 0.00000 0.25688 -2.37877 D15 -0.60508 0.00299 0.23281 0.00000 0.23283 -0.37225 D16 -0.45767 -0.00342 0.07008 0.00000 0.07014 -0.38753 D17 1.59439 -0.00006 0.16905 0.00000 0.16902 1.76341 D18 -2.65823 0.00004 0.14492 0.00000 0.14497 -2.51325 D19 1.28015 -0.00112 -0.03697 0.00000 -0.03694 1.24321 D20 -3.00879 0.00134 -0.00308 0.00000 -0.00303 -3.01183 D21 -0.89548 0.00202 0.01942 0.00000 0.01945 -0.87603 D22 -0.76950 -0.00520 -0.11228 0.00000 -0.11233 -0.88183 D23 1.22474 -0.00274 -0.07839 0.00000 -0.07843 1.14631 D24 -2.94513 -0.00206 -0.05590 0.00000 -0.05595 -3.00108 D25 -2.89967 0.00050 -0.01414 0.00000 -0.01406 -2.91373 D26 -0.90543 0.00296 0.01975 0.00000 0.01984 -0.88558 D27 1.20788 0.00365 0.04224 0.00000 0.04233 1.25021 D28 -2.86422 0.00236 0.16005 0.00000 0.16013 -2.70409 D29 0.48594 -0.00352 -0.03578 0.00000 -0.03582 0.45012 D30 1.26314 0.00290 0.18838 0.00000 0.18850 1.45165 D31 -1.66989 -0.00298 -0.00745 0.00000 -0.00744 -1.67733 D32 -0.77878 0.00450 0.20433 0.00000 0.20440 -0.57438 D33 2.57137 -0.00138 0.00849 0.00000 0.00845 2.57983 D34 2.94411 0.00661 0.20468 0.00000 0.20470 -3.13438 D35 -0.02945 0.00157 0.05783 0.00000 0.05783 0.02838 D36 0.02196 0.00082 -0.00148 0.00000 -0.00135 0.02062 D37 -2.95160 -0.00422 -0.14833 0.00000 -0.14821 -3.09980 D38 0.00134 0.00540 -0.06676 0.00000 -0.06672 -0.06538 D39 -2.06248 0.00186 -0.16046 0.00000 -0.16034 -2.22281 D40 2.18410 0.00265 -0.11786 0.00000 -0.11791 2.06619 D41 -2.98319 0.00073 -0.20403 0.00000 -0.20397 3.09603 D42 1.23619 -0.00281 -0.29772 0.00000 -0.29758 0.93860 D43 -0.80042 -0.00202 -0.25512 0.00000 -0.25515 -1.05558 Item Value Threshold Converged? Maximum Force 0.023502 0.000450 NO RMS Force 0.005096 0.000300 NO Maximum Displacement 0.302371 0.001800 NO RMS Displacement 0.078040 0.001200 NO Predicted change in Energy=-8.740575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734538 -1.241822 0.153521 2 1 0 -1.271760 -2.026470 -0.410086 3 1 0 -0.743817 -1.568589 1.209115 4 6 0 0.714261 -1.177173 -0.343554 5 1 0 1.237831 -2.109818 -0.070536 6 1 0 0.724531 -1.126056 -1.448907 7 6 0 1.470604 0.031022 0.235223 8 1 0 1.671337 -0.125951 1.316017 9 1 0 2.462509 0.116856 -0.248664 10 6 0 0.690489 1.302636 0.054142 11 1 0 1.278745 2.216698 0.030568 12 6 0 -0.642467 1.314939 -0.056198 13 1 0 -1.194479 2.243846 -0.193760 14 6 0 -1.500723 0.087430 0.022170 15 1 0 -2.158316 0.051309 -0.869657 16 1 0 -2.184814 0.195786 0.892210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105411 0.000000 3 H 1.105053 1.763573 0.000000 4 C 1.533063 2.161021 2.165636 0.000000 5 H 2.166532 2.533830 2.420200 1.103853 0.000000 6 H 2.170267 2.423855 3.068707 1.106582 1.769512 7 C 2.547441 3.488589 2.900152 1.538432 2.175055 8 H 2.895651 3.905538 2.815244 2.185232 2.458899 9 H 3.496980 4.308674 3.904660 2.177128 2.547477 10 C 2.918021 3.892156 3.411031 2.511609 3.458319 11 H 4.003721 4.970284 4.450632 3.460776 4.327891 12 C 2.566999 3.418517 3.150559 2.852001 3.907005 13 H 3.532992 4.276490 4.087275 3.920345 4.988558 14 C 1.539872 2.169757 2.173509 2.576651 3.512289 15 H 2.178583 2.305288 2.991015 3.168225 4.104008 16 H 2.171562 2.732776 2.299982 3.437553 4.237593 6 7 8 9 10 6 H 0.000000 7 C 2.175258 0.000000 8 H 3.088925 1.110428 0.000000 9 H 2.450711 1.106974 1.770066 0.000000 10 C 2.856372 1.502788 2.143654 2.153560 0.000000 11 H 3.697297 2.203605 2.700836 2.426645 1.087249 12 C 3.125185 2.489666 3.051693 3.333666 1.337572 13 H 4.076056 3.490456 4.013511 4.230918 2.121424 14 C 2.930593 2.979489 3.432424 3.972585 2.505825 15 H 3.167416 3.793446 4.413030 4.662827 3.245753 16 H 3.961362 3.717641 3.892689 4.785963 3.192937 11 12 13 14 15 11 H 0.000000 12 C 2.124089 0.000000 13 H 2.483525 1.089270 0.000000 14 C 3.501328 1.499841 2.188731 0.000000 15 H 4.160853 2.134543 2.488581 1.108643 0.000000 16 H 4.101555 2.128571 2.520842 1.112066 1.767980 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 -0.827959 -1.167679 0.184090 2 1 0 -1.433579 -1.921913 -0.350970 3 1 0 -0.853157 -1.460833 1.249251 4 6 0 0.616054 -1.237519 -0.326036 5 1 0 1.064061 -2.201540 -0.028637 6 1 0 0.619092 -1.220525 -1.432484 7 6 0 1.474978 -0.078968 0.209484 8 1 0 1.673275 -0.219530 1.292983 9 1 0 2.465541 -0.089667 -0.284542 10 6 0 0.800090 1.246605 -0.004418 11 1 0 1.461141 2.107978 -0.060613 12 6 0 -0.528422 1.365379 -0.104667 13 1 0 -1.003682 2.332073 -0.266341 14 6 0 -1.483721 0.215651 0.018018 15 1 0 -2.151217 0.207157 -0.867118 16 1 0 -2.147598 0.405988 0.889642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6659133 4.5276106 2.5153114 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 146.1672981968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000429 -0.000276 -0.009166 Ang= 1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990923 -0.004214 0.001770 0.134354 Ang= -15.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.460821520019E-02 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 0.9998 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 -0.000418301 0.000828589 0.000376534 2 1 -0.000807594 -0.000879901 0.000107922 3 1 0.000326337 0.000560062 0.001222141 4 6 0.000684695 0.001827904 0.000332302 5 1 0.000847175 -0.000925436 -0.000298614 6 1 0.000104125 0.000839862 -0.000202499 7 6 -0.001814528 0.000707951 -0.001199690 8 1 -0.000685993 0.000306404 -0.000461012 9 1 0.000101696 -0.000040405 -0.000010599 10 6 -0.000858111 -0.002293614 0.000877812 11 1 0.000159458 -0.000302485 -0.000638351 12 6 0.001904456 -0.000611796 0.001981730 13 1 0.000074620 -0.000070157 -0.000124030 14 6 0.000116270 0.000285612 -0.000537202 15 1 0.000303332 -0.000030058 -0.000822694 16 1 -0.000037637 -0.000202532 -0.000603750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293614 RMS 0.000835725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003006724 RMS 0.000575844 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 Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00669 0.01223 0.01573 0.01838 Eigenvalues --- 0.02860 0.03140 0.03775 0.04370 0.04723 Eigenvalues --- 0.04916 0.05481 0.05770 0.07697 0.08340 Eigenvalues --- 0.08728 0.09319 0.09648 0.09947 0.11886 Eigenvalues --- 0.12452 0.15971 0.16026 0.19409 0.19742 Eigenvalues --- 0.21818 0.24659 0.26552 0.27458 0.27766 Eigenvalues --- 0.27951 0.28433 0.30958 0.31106 0.31447 Eigenvalues --- 0.31985 0.32917 0.34803 0.35450 0.39386 Eigenvalues --- 0.42333 0.66315 RFO step: Lambda=-1.20188365D-03 EMin= 6.40623703D-04 Quartic linear search produced a step of -0.00047. Iteration 1 RMS(Cart)= 0.07935891 RMS(Int)= 0.00372009 Iteration 2 RMS(Cart)= 0.00445764 RMS(Int)= 0.00098004 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00098002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08892 0.00096 0.00000 0.00095 0.00095 2.08987 R2 2.08825 0.00100 0.00000 0.00111 0.00111 2.08936 R3 2.89707 0.00089 0.00000 -0.00190 -0.00243 2.89464 R4 2.90994 -0.00063 0.00000 -0.00247 -0.00346 2.90647 R5 2.08598 0.00111 0.00000 0.00118 0.00118 2.08716 R6 2.09114 0.00024 0.00000 0.00122 0.00122 2.09236 R7 2.90722 -0.00204 0.00000 -0.00179 -0.00142 2.90580 R8 2.09840 -0.00062 0.00000 0.00155 0.00155 2.09996 R9 2.09188 0.00009 0.00000 0.00075 0.00075 2.09263 R10 2.83986 -0.00301 0.00000 0.00024 0.00125 2.84110 R11 2.05460 -0.00015 0.00000 0.00148 0.00148 2.05609 R12 2.52765 -0.00213 0.00000 -0.00022 0.00037 2.52802 R13 2.05842 -0.00008 0.00000 0.00060 0.00060 2.05902 R14 2.83429 -0.00070 0.00000 0.00057 0.00022 2.83451 R15 2.09503 0.00048 0.00000 0.00012 0.00012 2.09515 R16 2.10150 -0.00047 0.00000 -0.00170 -0.00170 2.09980 A1 1.84737 -0.00003 0.00000 0.00342 0.00268 1.85006 A2 1.90064 0.00030 0.00000 0.01011 0.01164 1.91228 A3 1.90438 0.00007 0.00000 0.00650 0.00808 1.91246 A4 1.90724 0.00036 0.00000 0.00306 0.00415 1.91138 A5 1.90981 0.00003 0.00000 0.00298 0.00405 1.91386 A6 1.98904 -0.00069 0.00000 -0.02407 -0.02851 1.96053 A7 1.90966 0.00030 0.00000 0.01046 0.01147 1.92113 A8 1.91197 0.00022 0.00000 0.00129 0.00174 1.91371 A9 1.95600 -0.00013 0.00000 -0.01753 -0.01997 1.93603 A10 1.85635 0.00000 0.00000 -0.00181 -0.00222 1.85412 A11 1.91484 -0.00010 0.00000 0.00617 0.00715 1.92200 A12 1.91235 -0.00029 0.00000 0.00230 0.00277 1.91513 A13 1.92200 -0.00002 0.00000 -0.00426 -0.00408 1.91792 A14 1.91449 -0.00015 0.00000 0.00463 0.00493 1.91943 A15 1.94334 0.00036 0.00000 0.00140 0.00050 1.94385 A16 1.84880 0.00021 0.00000 0.00068 0.00058 1.84938 A17 1.90788 -0.00033 0.00000 -0.00475 -0.00473 1.90315 A18 1.92502 -0.00008 0.00000 0.00219 0.00270 1.92772 A19 2.01876 -0.00045 0.00000 -0.00363 -0.00306 2.01571 A20 2.13536 0.00046 0.00000 0.00543 0.00422 2.13958 A21 2.12900 0.00000 0.00000 -0.00166 -0.00109 2.12790 A22 2.12150 -0.00019 0.00000 -0.00116 0.00001 2.12151 A23 2.16327 0.00034 0.00000 0.00248 -0.00020 2.16307 A24 1.99824 -0.00014 0.00000 -0.00083 0.00033 1.99857 A25 2.01111 -0.00043 0.00000 -0.01352 -0.01797 1.99314 A26 1.91306 0.00014 0.00000 0.00515 0.00629 1.91936 A27 1.90017 -0.00003 0.00000 0.00037 0.00171 1.90188 A28 1.90081 0.00025 0.00000 -0.00188 -0.00064 1.90016 A29 1.88930 0.00006 0.00000 0.00848 0.01003 1.89933 A30 1.84175 0.00005 0.00000 0.00282 0.00224 1.84399 D1 -1.16677 -0.00002 0.00000 0.12424 0.12375 -1.04302 D2 0.86195 0.00028 0.00000 0.12875 0.12866 0.99061 D3 2.98841 -0.00002 0.00000 0.12082 0.12016 3.10857 D4 0.84354 0.00031 0.00000 0.13551 0.13574 0.97928 D5 2.87226 0.00061 -0.00001 0.14002 0.14065 3.01291 D6 -1.28447 0.00030 -0.00001 0.13210 0.13215 -1.15232 D7 2.98596 0.00014 0.00000 0.12481 0.12434 3.11030 D8 -1.26851 0.00044 0.00000 0.12932 0.12926 -1.13925 D9 0.85795 0.00013 0.00000 0.12140 0.12075 0.97870 D10 -2.51593 -0.00047 0.00001 -0.18544 -0.18484 -2.70077 D11 -0.36499 -0.00034 0.00001 -0.19376 -0.19384 -0.55883 D12 1.64153 -0.00022 0.00001 -0.18741 -0.18677 1.45477 D13 1.75348 -0.00049 0.00001 -0.19478 -0.19487 1.55861 D14 -2.37877 -0.00036 0.00001 -0.20310 -0.20387 -2.58264 D15 -0.37225 -0.00024 0.00001 -0.19675 -0.19680 -0.56905 D16 -0.38753 -0.00050 0.00000 -0.18407 -0.18347 -0.57100 D17 1.76341 -0.00037 0.00001 -0.19240 -0.19248 1.57094 D18 -2.51325 -0.00026 0.00001 -0.18604 -0.18540 -2.69866 D19 1.24321 -0.00015 0.00000 -0.00854 -0.00825 1.23496 D20 -3.01183 0.00000 0.00000 -0.00747 -0.00705 -3.01887 D21 -0.87603 0.00003 0.00000 -0.00056 0.00014 -0.87589 D22 -0.88183 -0.00038 -0.00001 -0.01436 -0.01430 -0.89613 D23 1.14631 -0.00023 0.00000 -0.01329 -0.01309 1.13322 D24 -3.00108 -0.00020 0.00000 -0.00638 -0.00590 -3.00698 D25 -2.91373 -0.00016 0.00000 -0.01704 -0.01737 -2.93110 D26 -0.88558 -0.00001 0.00000 -0.01597 -0.01616 -0.90175 D27 1.25021 0.00003 0.00000 -0.00906 -0.00897 1.24124 D28 -2.70409 0.00030 0.00001 -0.04060 -0.04085 -2.74493 D29 0.45012 -0.00012 0.00000 -0.05293 -0.05305 0.39707 D30 1.45165 0.00031 0.00001 -0.03293 -0.03286 1.41878 D31 -1.67733 -0.00010 0.00000 -0.04526 -0.04506 -1.72240 D32 -0.57438 0.00030 0.00001 -0.03223 -0.03234 -0.60672 D33 2.57983 -0.00011 0.00000 -0.04457 -0.04454 2.53529 D34 -3.13438 0.00047 0.00001 0.01281 0.01258 -3.12180 D35 0.02838 0.00007 0.00000 -0.01739 -0.01773 0.01065 D36 0.02062 0.00004 0.00000 -0.00028 -0.00038 0.02024 D37 -3.09980 -0.00036 -0.00001 -0.03049 -0.03070 -3.13050 D38 -0.06538 0.00059 0.00000 0.14148 0.14132 0.07594 D39 -2.22281 0.00052 -0.00001 0.14596 0.14640 -2.07641 D40 2.06619 0.00030 -0.00001 0.13917 0.13880 2.20499 D41 3.09603 0.00022 -0.00001 0.11320 0.11294 -3.07422 D42 0.93860 0.00015 -0.00002 0.11768 0.11802 1.05662 D43 -1.05558 -0.00007 -0.00001 0.11089 0.11041 -0.94516 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.308137 0.001800 NO RMS Displacement 0.079928 0.001200 NO Predicted change in Energy=-9.780586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725170 -1.228655 0.207586 2 1 0 -1.275177 -2.073559 -0.247027 3 1 0 -0.680152 -1.442246 1.291463 4 6 0 0.695437 -1.175076 -0.362810 5 1 0 1.227718 -2.117688 -0.143650 6 1 0 0.650788 -1.094146 -1.466174 7 6 0 1.474245 0.018686 0.214123 8 1 0 1.709688 -0.165246 1.284455 9 1 0 2.450178 0.117598 -0.299724 10 6 0 0.687329 1.294397 0.097165 11 1 0 1.274816 2.210059 0.112622 12 6 0 -0.645373 1.310923 -0.017968 13 1 0 -1.197320 2.244811 -0.119976 14 6 0 -1.500120 0.078395 -0.030406 15 1 0 -2.041419 0.027117 -0.996633 16 1 0 -2.286078 0.179275 0.748558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105913 0.000000 3 H 1.105639 1.766228 0.000000 4 C 1.531778 2.168870 2.168004 0.000000 5 H 2.174285 2.505417 2.481076 1.104477 0.000000 6 H 2.170904 2.480909 3.081743 1.107229 1.769055 7 C 2.528503 3.485609 2.817163 1.537681 2.180108 8 H 2.866883 3.859600 2.709634 2.182188 2.466537 9 H 3.486057 4.322293 3.842389 2.180391 2.552503 10 C 2.893637 3.913185 3.284138 2.511960 3.462995 11 H 3.979160 4.998119 4.307076 3.467111 4.335584 12 C 2.550823 3.450194 3.048896 2.845502 3.908918 13 H 3.520680 4.320940 3.981711 3.916265 4.991269 14 C 1.538040 2.174495 2.175324 2.549932 3.503812 15 H 2.181655 2.358363 3.040964 3.055713 4.001878 16 H 2.170565 2.662399 2.345864 3.458155 4.291717 6 7 8 9 10 6 H 0.000000 7 C 2.177125 0.000000 8 H 3.090321 1.111249 0.000000 9 H 2.463074 1.107370 1.771425 0.000000 10 C 2.854908 1.503447 2.141362 2.156390 0.000000 11 H 3.714806 2.202769 2.684098 2.435139 1.088034 12 C 3.092199 2.493296 3.069478 3.329543 1.337768 13 H 4.046775 3.493496 4.028833 4.226298 2.121871 14 C 2.839487 2.984997 3.477225 3.959663 2.505966 15 H 2.953926 3.718319 4.394448 4.546242 3.201321 16 H 3.892534 3.801504 4.046236 4.851270 3.241752 11 12 13 14 15 11 H 0.000000 12 C 2.124294 0.000000 13 H 2.483297 1.089586 0.000000 14 C 3.502103 1.499958 2.189309 0.000000 15 H 4.122269 2.134218 2.529664 1.108706 0.000000 16 H 4.148309 2.135440 2.491222 1.111167 1.768814 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 -0.775691 -1.176493 0.246479 2 1 0 -1.371833 -2.010687 -0.167983 3 1 0 -0.727189 -1.349175 1.337473 4 6 0 0.638408 -1.215086 -0.341041 5 1 0 1.127093 -2.173278 -0.090193 6 1 0 0.583587 -1.175589 -1.446207 7 6 0 1.481558 -0.039115 0.179201 8 1 0 1.721511 -0.192059 1.253401 9 1 0 2.454469 -0.008452 -0.348788 10 6 0 0.756032 1.268018 0.019928 11 1 0 1.387406 2.153696 -0.007624 12 6 0 -0.575666 1.345269 -0.081252 13 1 0 -1.082912 2.300333 -0.214485 14 6 0 -1.489299 0.156563 -0.035107 15 1 0 -2.044799 0.093848 -0.992560 16 1 0 -2.259378 0.326432 0.747717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6933179 4.5379529 2.5355239 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 146.3415079167 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.002368 -0.002021 -0.016380 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.561885295798E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.001174070 -0.000411703 -0.000261458 2 1 -0.000433806 -0.000209777 0.000285590 3 1 0.000198712 0.000474775 0.000779428 4 6 0.001481538 0.000618476 -0.000275659 5 1 0.000339224 -0.000223389 0.000049563 6 1 0.000192366 0.000537199 0.000066438 7 6 -0.001067302 0.001042766 -0.000159083 8 1 -0.000222768 0.000374628 -0.000632552 9 1 -0.000424976 0.000063634 -0.000026871 10 6 -0.000308381 -0.001914633 -0.000375323 11 1 -0.000102061 -0.000460631 0.000021211 12 6 0.001707583 0.000201373 0.000455077 13 1 0.000180590 -0.000129103 0.000531447 14 6 -0.000702108 0.000287007 0.000910867 15 1 0.000460550 -0.000160767 -0.000768438 16 1 -0.000125093 -0.000089856 -0.000600239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914633 RMS 0.000632754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507963 RMS 0.000448788 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 12 13 DE= -1.01D-03 DEPred=-9.78D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.71D-01 DXNew= 2.5227D+00 2.3116D+00 Trust test= 1.03D+00 RLast= 7.71D-01 DXMaxT set to 2.31D+00 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00734 0.01220 0.01628 0.01839 Eigenvalues --- 0.02906 0.03197 0.04019 0.04369 0.04749 Eigenvalues --- 0.04980 0.05498 0.05783 0.07527 0.08126 Eigenvalues --- 0.08463 0.09312 0.09463 0.09734 0.11809 Eigenvalues --- 0.12293 0.15977 0.16017 0.18945 0.19370 Eigenvalues --- 0.21774 0.24836 0.26526 0.27135 0.27746 Eigenvalues --- 0.27938 0.28324 0.30673 0.31000 0.31389 Eigenvalues --- 0.31747 0.32837 0.34755 0.35440 0.37931 Eigenvalues --- 0.42210 0.64307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.93308005D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.51054 -1.51054 Iteration 1 RMS(Cart)= 0.11192840 RMS(Int)= 0.07317120 Iteration 2 RMS(Cart)= 0.07007874 RMS(Int)= 0.00726677 Iteration 3 RMS(Cart)= 0.00429728 RMS(Int)= 0.00585763 Iteration 4 RMS(Cart)= 0.00002088 RMS(Int)= 0.00585759 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00585759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08987 0.00026 0.00143 -0.00624 -0.00481 2.08506 R2 2.08936 0.00068 0.00167 0.00295 0.00463 2.09398 R3 2.89464 0.00153 -0.00367 0.00847 0.00226 2.89690 R4 2.90647 0.00000 -0.00523 0.00179 -0.00960 2.89687 R5 2.08716 0.00036 0.00178 -0.00350 -0.00172 2.08544 R6 2.09236 -0.00003 0.00185 -0.00131 0.00054 2.09290 R7 2.90580 -0.00110 -0.00214 0.00163 0.00185 2.90765 R8 2.09996 -0.00072 0.00234 -0.00154 0.00081 2.10077 R9 2.09263 -0.00036 0.00113 0.00069 0.00182 2.09444 R10 2.84110 -0.00251 0.00188 -0.00742 0.00078 2.84188 R11 2.05609 -0.00044 0.00224 0.00133 0.00357 2.05966 R12 2.52802 -0.00155 0.00056 -0.00297 0.00084 2.52885 R13 2.05902 -0.00025 0.00090 0.00101 0.00191 2.06093 R14 2.83451 0.00019 0.00033 0.00380 0.00139 2.83590 R15 2.09515 0.00045 0.00018 0.00011 0.00029 2.09544 R16 2.09980 -0.00034 -0.00257 -0.00712 -0.00968 2.09012 A1 1.85006 -0.00002 0.00405 0.00917 0.00888 1.85894 A2 1.91228 0.00036 0.01758 0.00966 0.03660 1.94888 A3 1.91246 0.00009 0.01220 0.00440 0.02680 1.93926 A4 1.91138 0.00021 0.00626 -0.00679 0.00428 1.91567 A5 1.91386 -0.00009 0.00612 -0.00728 0.00332 1.91719 A6 1.96053 -0.00052 -0.04307 -0.00814 -0.07646 1.88407 A7 1.92113 0.00020 0.01732 -0.00246 0.02015 1.94128 A8 1.91371 0.00017 0.00263 -0.00318 0.00146 1.91517 A9 1.93603 -0.00009 -0.03017 -0.00325 -0.04614 1.88989 A10 1.85412 0.00008 -0.00336 0.01294 0.00740 1.86153 A11 1.92200 -0.00005 0.01081 -0.00068 0.01613 1.93813 A12 1.91513 -0.00030 0.00419 -0.00276 0.00281 1.91793 A13 1.91792 0.00014 -0.00616 0.00226 -0.00245 1.91547 A14 1.91943 -0.00011 0.00745 -0.00809 0.00112 1.92055 A15 1.94385 0.00025 0.00076 0.00944 0.00434 1.94819 A16 1.84938 0.00011 0.00087 0.00079 0.00091 1.85029 A17 1.90315 -0.00027 -0.00715 -0.00106 -0.00776 1.89539 A18 1.92772 -0.00012 0.00407 -0.00372 0.00348 1.93120 A19 2.01571 -0.00049 -0.00462 -0.00417 -0.00504 2.01066 A20 2.13958 0.00063 0.00637 0.00675 0.00530 2.14487 A21 2.12790 -0.00015 -0.00165 -0.00258 -0.00043 2.12747 A22 2.12151 -0.00025 0.00001 -0.00158 0.00649 2.12800 A23 2.16307 0.00025 -0.00030 0.00148 -0.01581 2.14726 A24 1.99857 -0.00001 0.00050 0.00015 0.00848 2.00706 A25 1.99314 -0.00050 -0.02714 -0.01355 -0.06714 1.92600 A26 1.91936 0.00005 0.00950 -0.01020 0.00358 1.92293 A27 1.90188 0.00009 0.00258 0.00900 0.02144 1.92332 A28 1.90016 0.00013 -0.00097 -0.00890 -0.00397 1.89619 A29 1.89933 0.00024 0.01515 0.01683 0.04188 1.94121 A30 1.84399 0.00002 0.00338 0.00888 0.00873 1.85272 D1 -1.04302 -0.00014 0.18693 0.02995 0.21408 -0.82894 D2 0.99061 0.00018 0.19435 0.04235 0.23602 1.22663 D3 3.10857 -0.00014 0.18151 0.03466 0.21146 -2.96316 D4 0.97928 0.00016 0.20504 0.04259 0.24912 1.22840 D5 3.01291 0.00048 0.21246 0.05499 0.27107 -2.99921 D6 -1.15232 0.00016 0.19962 0.04730 0.24651 -0.90581 D7 3.11030 -0.00016 0.18782 0.02301 0.20739 -2.96549 D8 -1.13925 0.00016 0.19525 0.03541 0.22933 -0.90992 D9 0.97870 -0.00016 0.18240 0.02772 0.20478 1.18348 D10 -2.70077 -0.00018 -0.27920 -0.09956 -0.37446 -3.07523 D11 -0.55883 -0.00033 -0.29280 -0.12883 -0.42251 -0.98134 D12 1.45477 -0.00022 -0.28212 -0.11874 -0.39742 1.05734 D13 1.55861 -0.00016 -0.29436 -0.10898 -0.40307 1.15554 D14 -2.58264 -0.00031 -0.30796 -0.13825 -0.45111 -3.03375 D15 -0.56905 -0.00019 -0.29727 -0.12815 -0.42603 -0.99507 D16 -0.57100 -0.00001 -0.27714 -0.08964 -0.36178 -0.93279 D17 1.57094 -0.00016 -0.29074 -0.11891 -0.40983 1.16110 D18 -2.69866 -0.00005 -0.28006 -0.10881 -0.38475 -3.08340 D19 1.23496 0.00001 -0.01247 0.04197 0.03129 1.26625 D20 -3.01887 0.00015 -0.01064 0.03953 0.03162 -2.98725 D21 -0.87589 0.00010 0.00022 0.03559 0.03986 -0.83603 D22 -0.89613 -0.00014 -0.02160 0.04772 0.02624 -0.86989 D23 1.13322 0.00000 -0.01978 0.04528 0.02657 1.15979 D24 -3.00698 -0.00006 -0.00892 0.04134 0.03481 -2.97217 D25 -2.93110 -0.00004 -0.02624 0.03402 0.00583 -2.92527 D26 -0.90175 0.00011 -0.02442 0.03158 0.00616 -0.89558 D27 1.24124 0.00005 -0.01355 0.02764 0.01440 1.25564 D28 -2.74493 0.00005 -0.06170 -0.06904 -0.13224 -2.87717 D29 0.39707 0.00003 -0.08013 -0.03281 -0.11288 0.28419 D30 1.41878 -0.00009 -0.04964 -0.07723 -0.12677 1.29201 D31 -1.72240 -0.00011 -0.06807 -0.04101 -0.10741 -1.82981 D32 -0.60672 0.00000 -0.04884 -0.07545 -0.12529 -0.73201 D33 2.53529 -0.00002 -0.06727 -0.03923 -0.10594 2.42935 D34 -3.12180 0.00004 0.01901 -0.04111 -0.02506 3.13633 D35 0.01065 -0.00002 -0.02679 -0.03358 -0.06297 -0.05232 D36 0.02024 0.00002 -0.00058 -0.00259 -0.00443 0.01581 D37 -3.13050 -0.00004 -0.04637 0.00495 -0.04234 3.11035 D38 0.07594 0.00035 0.21347 0.09745 0.30726 0.38320 D39 -2.07641 0.00054 0.22115 0.12707 0.34968 -1.72673 D40 2.20499 0.00031 0.20966 0.11233 0.31837 2.52337 D41 -3.07422 0.00029 0.17059 0.10450 0.27176 -2.80246 D42 1.05662 0.00048 0.17827 0.13411 0.31418 1.37080 D43 -0.94516 0.00025 0.16678 0.11938 0.28287 -0.66229 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.676270 0.001800 NO RMS Displacement 0.173961 0.001200 NO Predicted change in Energy=-6.511514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711920 -1.186363 0.313181 2 1 0 -1.278680 -2.108458 0.098831 3 1 0 -0.564335 -1.155473 1.410961 4 6 0 0.648699 -1.181371 -0.393004 5 1 0 1.178883 -2.137951 -0.245626 6 1 0 0.502977 -1.064065 -1.484605 7 6 0 1.472503 -0.002903 0.154757 8 1 0 1.807953 -0.228321 1.190366 9 1 0 2.395904 0.126008 -0.444504 10 6 0 0.672177 1.270126 0.176246 11 1 0 1.254736 2.182487 0.303350 12 6 0 -0.661748 1.291789 0.071433 13 1 0 -1.226936 2.224240 0.093745 14 6 0 -1.485560 0.055912 -0.143102 15 1 0 -1.733206 -0.022323 -1.221118 16 1 0 -2.452058 0.121315 0.390691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103368 0.000000 3 H 1.108087 1.772048 0.000000 4 C 1.532973 2.194580 2.174032 0.000000 5 H 2.189274 2.481761 2.597760 1.103567 0.000000 6 H 2.173238 2.602369 3.087363 1.107514 1.773457 7 C 2.489453 3.464895 2.656158 1.538662 2.192019 8 H 2.834970 3.775402 2.556565 2.181567 2.470726 9 H 3.457596 4.334814 3.721284 2.182800 2.578022 10 C 2.822909 3.902136 2.989484 2.516831 3.471270 11 H 3.900895 4.987207 3.959520 3.488228 4.355837 12 C 2.490420 3.455869 2.791580 2.837163 3.905325 13 H 3.456241 4.333009 3.687351 3.918306 4.993180 14 C 1.532958 2.187653 2.175138 2.479594 3.452941 15 H 2.179928 2.510142 3.094855 2.775362 3.729306 16 H 2.178097 2.536510 2.496925 3.453385 4.323530 6 7 8 9 10 6 H 0.000000 7 C 2.180264 0.000000 8 H 3.091424 1.111677 0.000000 9 H 2.466020 1.108332 1.773143 0.000000 10 C 2.869757 1.503858 2.136298 2.159993 0.000000 11 H 3.781802 2.201235 2.627707 2.467926 1.089923 12 C 3.054158 2.497638 3.108402 3.312773 1.338211 13 H 4.036922 3.500123 4.053169 4.221049 2.126915 14 C 2.647311 2.973603 3.564569 3.893779 2.496423 15 H 2.480960 3.488549 4.289230 4.204126 3.067396 16 H 3.695144 3.933608 4.348496 4.919380 3.335655 11 12 13 14 15 11 H 0.000000 12 C 2.126038 0.000000 13 H 2.490857 1.090596 0.000000 14 C 3.497265 1.500694 2.196503 0.000000 15 H 4.014098 2.132041 2.651833 1.108858 0.000000 16 H 4.242214 2.162671 2.451814 1.106043 1.770680 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 -0.670388 -1.166178 0.377249 2 1 0 -1.219065 -2.112750 0.234504 3 1 0 -0.508987 -1.057187 1.468087 4 6 0 0.680288 -1.180157 -0.347655 5 1 0 1.233755 -2.112796 -0.143401 6 1 0 0.517498 -1.140871 -1.442435 7 6 0 1.484579 0.050443 0.106460 8 1 0 1.838719 -0.096417 1.149937 9 1 0 2.396817 0.157959 -0.513750 10 6 0 0.656187 1.304441 0.053131 11 1 0 1.219718 2.235684 0.109270 12 6 0 -0.679161 1.290170 -0.033204 13 1 0 -1.264826 2.209582 -0.066021 14 6 0 -1.477749 0.025075 -0.150997 15 1 0 -1.737851 -0.131944 -1.217420 16 1 0 -2.438308 0.105974 0.391325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7633251 4.5763962 2.6039027 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 146.9065832429 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999348 0.009747 -0.003570 -0.034594 Ang= 4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.483883244334E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9998 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 -0.001690717 -0.003881672 -0.001457734 2 1 0.000421555 0.000267051 -0.000703139 3 1 -0.001081040 -0.001118895 -0.000115546 4 6 0.002679498 -0.001191831 0.002155769 5 1 0.000205558 0.000684077 0.000362082 6 1 0.001219077 -0.000954924 0.000124653 7 6 0.001991372 0.000659935 -0.001496544 8 1 0.000329375 0.000252518 -0.000788228 9 1 -0.000942033 0.000452005 0.000293296 10 6 0.000513797 0.000185757 0.000450837 11 1 -0.000624067 -0.001080445 0.000105239 12 6 -0.000493768 0.004518037 -0.002413115 13 1 0.001001129 -0.000870103 0.000642370 14 6 -0.002387431 0.001321022 0.003181364 15 1 -0.001123897 -0.000155374 -0.000639224 16 1 -0.000018407 0.000912841 0.000297919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518037 RMS 0.001436490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004297370 RMS 0.000930863 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 13 14 DE= 7.80D-04 DEPred=-6.51D-04 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.62D+00 DXMaxT set to 1.16D+00 ITU= -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00784 0.01222 0.01655 0.01847 Eigenvalues --- 0.02976 0.03391 0.04265 0.04535 0.04843 Eigenvalues --- 0.05222 0.05638 0.05861 0.07115 0.07543 Eigenvalues --- 0.07949 0.09005 0.09112 0.09352 0.11571 Eigenvalues --- 0.11849 0.15962 0.16011 0.17990 0.18399 Eigenvalues --- 0.21788 0.24727 0.26351 0.27025 0.27744 Eigenvalues --- 0.27908 0.28298 0.30424 0.30999 0.31424 Eigenvalues --- 0.31756 0.32798 0.34764 0.35433 0.37348 Eigenvalues --- 0.42268 0.64415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.15983230D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.35308 -0.13316 0.78008 Iteration 1 RMS(Cart)= 0.11531831 RMS(Int)= 0.06995849 Iteration 2 RMS(Cart)= 0.06442240 RMS(Int)= 0.00440663 Iteration 3 RMS(Cart)= 0.00370349 RMS(Int)= 0.00234740 Iteration 4 RMS(Cart)= 0.00001428 RMS(Int)= 0.00234734 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00234734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08506 -0.00030 0.00237 0.00163 0.00401 2.08907 R2 2.09398 -0.00029 -0.00386 0.00213 -0.00173 2.09226 R3 2.89690 0.00331 0.00043 0.00515 0.00620 2.90310 R4 2.89687 0.00430 0.00891 0.00349 0.01469 2.91157 R5 2.08544 -0.00045 0.00019 0.00222 0.00241 2.08785 R6 2.09290 -0.00038 -0.00130 0.00050 -0.00080 2.09210 R7 2.90765 0.00076 -0.00009 -0.00396 -0.00513 2.90252 R8 2.10077 -0.00069 -0.00173 -0.00148 -0.00321 2.09756 R9 2.09444 -0.00089 -0.00176 0.00007 -0.00169 2.09276 R10 2.84188 0.00088 -0.00147 -0.00599 -0.00974 2.83214 R11 2.05966 -0.00123 -0.00347 -0.00067 -0.00414 2.05551 R12 2.52885 0.00113 -0.00083 -0.00269 -0.00446 2.52440 R13 2.06093 -0.00125 -0.00170 -0.00085 -0.00255 2.05838 R14 2.83590 0.00270 -0.00107 0.00078 0.00093 2.83683 R15 2.09544 0.00088 -0.00028 0.00149 0.00121 2.09665 R16 2.09012 0.00021 0.00759 -0.00151 0.00608 2.09619 A1 1.85894 -0.00012 -0.00784 -0.00008 -0.00621 1.85273 A2 1.94888 0.00019 -0.03276 0.00276 -0.03356 1.91532 A3 1.93926 0.00057 -0.02364 0.00287 -0.02478 1.91448 A4 1.91567 -0.00037 -0.00600 -0.00230 -0.01030 1.90537 A5 1.91719 -0.00082 -0.00531 -0.00449 -0.01162 1.90556 A6 1.88407 0.00050 0.07170 0.00101 0.08276 1.96683 A7 1.94128 0.00032 -0.02198 0.00362 -0.02038 1.92091 A8 1.91517 0.00009 -0.00230 -0.00045 -0.00350 1.91167 A9 1.88989 0.00054 0.04543 0.00388 0.05439 1.94428 A10 1.86153 -0.00016 -0.00306 -0.00111 -0.00335 1.85818 A11 1.93813 0.00017 -0.01602 0.00024 -0.01811 1.92002 A12 1.91793 -0.00099 -0.00398 -0.00645 -0.01119 1.90675 A13 1.91547 0.00015 0.00477 -0.00095 0.00356 1.91904 A14 1.92055 0.00013 -0.00458 -0.00031 -0.00577 1.91478 A15 1.94819 0.00029 -0.00320 0.00406 0.00296 1.95115 A16 1.85029 -0.00006 -0.00104 0.00124 0.00046 1.85075 A17 1.89539 -0.00048 0.00871 -0.00398 0.00446 1.89985 A18 1.93120 -0.00005 -0.00435 -0.00028 -0.00563 1.92557 A19 2.01066 -0.00085 0.00565 -0.00257 0.00133 2.01199 A20 2.14487 0.00156 -0.00672 0.00307 -0.00018 2.14470 A21 2.12747 -0.00071 0.00113 -0.00039 -0.00102 2.12645 A22 2.12800 -0.00014 -0.00421 -0.00085 -0.00832 2.11968 A23 2.14726 -0.00069 0.01039 -0.00084 0.01683 2.16409 A24 2.00706 0.00084 -0.00575 0.00133 -0.00767 1.99939 A25 1.92600 0.00003 0.05745 -0.00145 0.06712 1.99312 A26 1.92293 0.00002 -0.00722 -0.00203 -0.01134 1.91159 A27 1.92332 0.00058 -0.01520 0.00318 -0.01585 1.90747 A28 1.89619 -0.00058 0.00307 -0.00203 -0.00170 1.89450 A29 1.94121 0.00015 -0.03492 0.00193 -0.03692 1.90429 A30 1.85272 -0.00023 -0.00739 0.00035 -0.00552 1.84720 D1 -0.82894 -0.00004 -0.23502 0.00028 -0.23352 -1.06246 D2 1.22663 0.00001 -0.25305 0.00084 -0.25187 0.97476 D3 -2.96316 -0.00081 -0.23053 -0.00491 -0.23382 3.08621 D4 1.22840 -0.00031 -0.26705 0.00041 -0.26705 0.96135 D5 -2.99921 -0.00026 -0.28508 0.00097 -0.28541 2.99857 D6 -0.90581 -0.00108 -0.26256 -0.00478 -0.26736 -1.17317 D7 -2.96549 -0.00121 -0.23116 -0.00575 -0.23591 3.08178 D8 -0.90992 -0.00117 -0.24919 -0.00519 -0.25426 -1.16418 D9 1.18348 -0.00199 -0.22667 -0.01094 -0.23621 0.94727 D10 -3.07523 0.00089 0.38644 -0.00737 0.37793 -2.69730 D11 -0.98134 0.00021 0.42454 -0.01212 0.41268 -0.56866 D12 1.05734 0.00028 0.40280 -0.01101 0.39027 1.44761 D13 1.15554 0.00120 0.41277 -0.00622 0.40688 1.56243 D14 -3.03375 0.00052 0.45087 -0.01097 0.44163 -2.59212 D15 -0.99507 0.00059 0.42913 -0.00986 0.41923 -0.57584 D16 -0.93279 0.00182 0.37717 -0.00145 0.37489 -0.55789 D17 1.16110 0.00114 0.41528 -0.00620 0.40964 1.57075 D18 -3.08340 0.00121 0.39353 -0.00508 0.38724 -2.69616 D19 1.26625 0.00069 -0.01380 0.01028 -0.00391 1.26234 D20 -2.98725 0.00078 -0.01496 0.01104 -0.00463 -2.99188 D21 -0.83603 0.00101 -0.02590 0.01328 -0.01388 -0.84991 D22 -0.86989 -0.00017 -0.00582 0.00304 -0.00280 -0.87268 D23 1.15979 -0.00008 -0.00698 0.00380 -0.00352 1.15627 D24 -2.97217 0.00015 -0.01792 0.00605 -0.01277 -2.98494 D25 -2.92527 0.00055 0.00978 0.00829 0.01875 -2.90652 D26 -0.89558 0.00064 0.00862 0.00905 0.01802 -0.87756 D27 1.25564 0.00087 -0.00232 0.01130 0.00877 1.26441 D28 -2.87717 -0.00028 0.11741 0.00144 0.11976 -2.75741 D29 0.28419 0.00005 0.11440 -0.00446 0.11050 0.39470 D30 1.29201 -0.00032 0.10765 0.00271 0.11040 1.40241 D31 -1.82981 0.00000 0.10464 -0.00319 0.10115 -1.72866 D32 -0.73201 0.00005 0.10628 0.00370 0.11041 -0.62160 D33 2.42935 0.00038 0.10327 -0.00220 0.10115 2.53051 D34 3.13633 -0.00058 0.00640 0.00082 0.00814 -3.13872 D35 -0.05232 -0.00020 0.05457 -0.00879 0.04692 -0.00540 D36 0.01581 -0.00024 0.00316 -0.00544 -0.00174 0.01407 D37 3.11035 0.00015 0.05134 -0.01505 0.03704 -3.13580 D38 0.38320 -0.00065 -0.30902 0.01248 -0.29602 0.08718 D39 -1.72673 -0.00033 -0.34042 0.01716 -0.32409 -2.05082 D40 2.52337 0.00021 -0.31424 0.01685 -0.29619 2.22718 D41 -2.80246 -0.00031 -0.26391 0.00343 -0.25972 -3.06218 D42 1.37080 0.00001 -0.29531 0.00812 -0.28779 1.08301 D43 -0.66229 0.00055 -0.26913 0.00781 -0.25989 -0.92218 Item Value Threshold Converged? Maximum Force 0.004297 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.681740 0.001800 NO RMS Displacement 0.173966 0.001200 NO Predicted change in Energy=-1.478222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731933 -1.231939 0.200362 2 1 0 -1.281635 -2.072307 -0.261930 3 1 0 -0.693850 -1.448563 1.285469 4 6 0 0.699754 -1.180717 -0.354366 5 1 0 1.232808 -2.118314 -0.114686 6 1 0 0.666500 -1.112189 -1.458833 7 6 0 1.474595 0.021965 0.204481 8 1 0 1.726094 -0.152133 1.271482 9 1 0 2.441823 0.122043 -0.325496 10 6 0 0.686395 1.291838 0.093659 11 1 0 1.274664 2.206616 0.110394 12 6 0 -0.645542 1.312318 -0.006478 13 1 0 -1.194936 2.249276 -0.088530 14 6 0 -1.504714 0.081477 -0.026816 15 1 0 -2.033986 0.036601 -1.000905 16 1 0 -2.296649 0.178674 0.743797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105488 0.000000 3 H 1.107174 1.768895 0.000000 4 C 1.536253 2.174713 2.168624 0.000000 5 H 2.178331 2.519170 2.474068 1.104844 0.000000 6 H 2.173220 2.479846 3.081379 1.107091 1.771927 7 C 2.537924 3.492895 2.834281 1.535947 2.177412 8 H 2.890532 3.883922 2.745370 2.180537 2.455741 9 H 3.490347 4.322424 3.859335 2.175506 2.554479 10 C 2.896979 3.913701 3.291700 2.512854 3.459929 11 H 3.982234 4.998247 4.314648 3.467067 4.330986 12 C 2.554112 3.453340 3.048595 2.854132 3.912690 13 H 3.523732 4.325929 3.976553 3.927514 4.997046 14 C 1.540734 2.178033 2.172698 2.561269 3.512952 15 H 2.178893 2.357882 3.037957 3.061569 4.012603 16 H 2.175658 2.666206 2.347397 3.468766 4.297699 6 7 8 9 10 6 H 0.000000 7 C 2.169317 0.000000 8 H 3.082056 1.109979 0.000000 9 H 2.441220 1.107439 1.771378 0.000000 10 C 2.861813 1.498705 2.133844 2.150730 0.000000 11 H 3.721130 2.195797 2.667510 2.428519 1.087732 12 C 3.115931 2.490883 3.066342 3.324207 1.335853 13 H 4.079476 3.489006 4.018558 4.219868 2.118794 14 C 2.861763 2.988867 3.489738 3.958031 2.506082 15 H 2.970192 3.709893 4.397449 4.527289 3.189697 16 H 3.911287 3.812834 4.070669 4.857954 3.249672 11 12 13 14 15 11 H 0.000000 12 C 2.121466 0.000000 13 H 2.477966 1.089246 0.000000 14 C 3.501427 1.501186 2.190690 0.000000 15 H 4.109881 2.131693 2.536211 1.109501 0.000000 16 H 4.155482 2.138742 2.488761 1.109258 1.770075 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 -0.773895 -1.184608 0.239064 2 1 0 -1.361892 -2.019985 -0.183438 3 1 0 -0.735080 -1.357079 1.332033 4 6 0 0.653672 -1.216187 -0.327620 5 1 0 1.149730 -2.164296 -0.052490 6 1 0 0.613403 -1.192565 -1.433727 7 6 0 1.482412 -0.024450 0.174461 8 1 0 1.736044 -0.164098 1.246012 9 1 0 2.448169 0.013087 -0.366211 10 6 0 0.746288 1.271351 0.015906 11 1 0 1.371905 2.160780 -0.010155 12 6 0 -0.584513 1.342985 -0.075416 13 1 0 -1.095515 2.297724 -0.192918 14 6 0 -1.493857 0.149155 -0.037687 15 1 0 -2.033214 0.085642 -1.005185 16 1 0 -2.274192 0.311321 0.733827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6902880 4.5299621 2.5260101 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 146.2846304780 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 -0.009129 0.004630 0.030994 Ang= -3.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.562471350585E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.000864752 0.001425901 0.001416576 2 1 -0.000049816 0.000131769 0.000150287 3 1 0.000162457 0.000152830 0.000086194 4 6 -0.001718199 0.000414331 -0.000717851 5 1 -0.000191443 -0.000144586 -0.000113050 6 1 -0.000176024 -0.000087329 -0.000151303 7 6 0.000302899 -0.000708249 0.000110487 8 1 0.000105461 -0.000002397 0.000212177 9 1 0.000142377 -0.000008476 0.000055267 10 6 0.000329800 0.000255046 0.000155084 11 1 0.000078255 0.000204573 -0.000080987 12 6 -0.001192050 -0.000627561 0.000630488 13 1 -0.000178638 -0.000068324 0.000180649 14 6 0.001548017 -0.000716574 -0.001319510 15 1 0.000081898 0.000033178 -0.000453312 16 1 -0.000109745 -0.000254132 -0.000161197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718199 RMS 0.000592386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546051 RMS 0.000338754 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 DE= -7.86D-04 DEPred=-1.48D-03 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 1.62D+00 DXNew= 1.9438D+00 4.8629D+00 Trust test= 5.32D-01 RLast= 1.62D+00 DXMaxT set to 1.94D+00 ITU= 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00601 0.01207 0.01584 0.01814 Eigenvalues --- 0.02890 0.03217 0.04126 0.04497 0.04754 Eigenvalues --- 0.05070 0.05525 0.05791 0.07568 0.08201 Eigenvalues --- 0.08528 0.09276 0.09526 0.09780 0.11825 Eigenvalues --- 0.12342 0.15999 0.16009 0.19021 0.19426 Eigenvalues --- 0.21715 0.24940 0.26791 0.27550 0.27762 Eigenvalues --- 0.27972 0.28432 0.30877 0.31370 0.31493 Eigenvalues --- 0.32256 0.32736 0.34845 0.35426 0.40011 Eigenvalues --- 0.43281 0.67582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.13643287D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73932 0.31379 -0.45311 0.40000 Iteration 1 RMS(Cart)= 0.02451267 RMS(Int)= 0.00172441 Iteration 2 RMS(Cart)= 0.00040745 RMS(Int)= 0.00169305 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00169305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08907 -0.00014 -0.00168 0.00076 -0.00092 2.08815 R2 2.09226 0.00006 0.00025 0.00106 0.00131 2.09357 R3 2.90310 -0.00137 -0.00053 -0.00109 -0.00087 2.90222 R4 2.91157 -0.00155 -0.00296 -0.00016 -0.00141 2.91015 R5 2.08785 0.00001 -0.00119 0.00133 0.00014 2.08799 R6 2.09210 0.00015 -0.00025 0.00111 0.00086 2.09296 R7 2.90252 0.00011 0.00200 -0.00043 0.00092 2.90344 R8 2.09756 0.00023 0.00026 0.00009 0.00035 2.09791 R9 2.09276 0.00010 0.00024 0.00008 0.00031 2.09307 R10 2.83214 0.00042 0.00208 0.00034 0.00071 2.83285 R11 2.05551 0.00021 0.00068 -0.00018 0.00049 2.05601 R12 2.52440 0.00056 0.00106 0.00010 0.00025 2.52464 R13 2.05838 0.00002 0.00053 -0.00086 -0.00033 2.05805 R14 2.83683 -0.00099 -0.00026 -0.00141 -0.00097 2.83586 R15 2.09665 0.00036 -0.00035 0.00166 0.00131 2.09796 R16 2.09619 -0.00006 -0.00142 -0.00050 -0.00192 2.09428 A1 1.85273 0.00004 0.00102 -0.00029 0.00210 1.85483 A2 1.91532 -0.00021 0.00604 -0.00132 0.00210 1.91742 A3 1.91448 -0.00030 0.00465 -0.00041 0.00133 1.91581 A4 1.90537 0.00021 0.00125 0.00119 0.00071 1.90608 A5 1.90556 0.00021 0.00159 0.00032 0.00034 1.90591 A6 1.96683 0.00005 -0.01423 0.00048 -0.00612 1.96071 A7 1.92091 -0.00016 0.00179 0.00010 0.00028 1.92119 A8 1.91167 -0.00010 0.00029 0.00037 0.00005 1.91171 A9 1.94428 0.00003 -0.00864 0.00206 -0.00272 1.94156 A10 1.85818 -0.00003 0.00216 -0.00239 0.00045 1.85863 A11 1.92002 -0.00008 0.00272 0.00024 0.00133 1.92135 A12 1.90675 0.00034 0.00196 -0.00058 0.00076 1.90751 A13 1.91904 0.00001 0.00057 -0.00118 -0.00094 1.91809 A14 1.91478 0.00022 -0.00041 0.00146 0.00054 1.91532 A15 1.95115 -0.00031 -0.00074 0.00181 0.00261 1.95376 A16 1.85075 -0.00010 -0.00030 -0.00042 -0.00053 1.85022 A17 1.89985 0.00012 0.00032 -0.00224 -0.00200 1.89784 A18 1.92557 0.00007 0.00057 0.00041 0.00012 1.92568 A19 2.01199 0.00025 0.00061 -0.00113 -0.00162 2.01037 A20 2.14470 -0.00040 -0.00136 0.00199 0.00283 2.14753 A21 2.12645 0.00015 0.00068 -0.00080 -0.00123 2.12522 A22 2.11968 0.00026 0.00251 0.00071 0.00100 2.12069 A23 2.16409 -0.00015 -0.00515 -0.00140 -0.00180 2.16229 A24 1.99939 -0.00011 0.00232 0.00067 0.00078 2.00016 A25 1.99312 0.00037 -0.01388 0.00051 -0.00560 1.98753 A26 1.91159 0.00002 0.00063 0.00141 0.00051 1.91210 A27 1.90747 -0.00036 0.00459 -0.00050 0.00137 1.90883 A28 1.89450 0.00005 0.00049 -0.00009 -0.00161 1.89288 A29 1.90429 -0.00017 0.00784 -0.00095 0.00418 1.90848 A30 1.84720 0.00008 0.00101 -0.00045 0.00167 1.84887 D1 -1.06246 0.00001 0.02274 -0.00264 0.02099 -1.04148 D2 0.97476 -0.00017 0.02673 -0.00526 0.02172 0.99648 D3 3.08621 0.00021 0.02412 -0.00441 0.02095 3.10716 D4 0.96135 0.00007 0.02855 -0.00305 0.02511 0.98646 D5 2.99857 -0.00011 0.03253 -0.00568 0.02584 3.02441 D6 -1.17317 0.00027 0.02993 -0.00482 0.02507 -1.14810 D7 3.08178 0.00052 0.02277 -0.00149 0.02199 3.10378 D8 -1.16418 0.00034 0.02676 -0.00411 0.02273 -1.14146 D9 0.94727 0.00072 0.02415 -0.00326 0.02196 0.96922 D10 -2.69730 -0.00034 -0.04447 -0.00494 -0.05035 -2.74765 D11 -0.56866 0.00000 -0.05248 -0.00364 -0.05595 -0.62461 D12 1.44761 -0.00010 -0.04814 -0.00368 -0.05290 1.39472 D13 1.56243 -0.00034 -0.04952 -0.00455 -0.05382 1.50861 D14 -2.59212 -0.00001 -0.05753 -0.00325 -0.05942 -2.65154 D15 -0.57584 -0.00010 -0.05319 -0.00328 -0.05636 -0.63221 D16 -0.55789 -0.00079 -0.04355 -0.00661 -0.05092 -0.60881 D17 1.57075 -0.00046 -0.05156 -0.00531 -0.05652 1.51423 D18 -2.69616 -0.00055 -0.04722 -0.00534 -0.05346 -2.74963 D19 1.26234 -0.00018 0.00598 0.00820 0.01370 1.27604 D20 -2.99188 -0.00017 0.00571 0.00785 0.01283 -2.97906 D21 -0.84991 -0.00013 0.00568 0.01064 0.01515 -0.83477 D22 -0.87268 0.00006 0.00784 0.00650 0.01427 -0.85842 D23 1.15627 0.00007 0.00757 0.00616 0.01340 1.16967 D24 -2.98494 0.00011 0.00754 0.00895 0.01571 -2.96923 D25 -2.90652 -0.00006 0.00237 0.00960 0.01252 -2.89400 D26 -0.87756 -0.00004 0.00209 0.00926 0.01165 -0.86591 D27 1.26441 0.00000 0.00207 0.01205 0.01397 1.27838 D28 -2.75741 -0.00012 -0.02190 -0.00200 -0.02343 -2.78084 D29 0.39470 -0.00024 -0.01358 -0.00822 -0.02168 0.37301 D30 1.40241 0.00000 -0.02237 -0.00016 -0.02257 1.37985 D31 -1.72866 -0.00013 -0.01405 -0.00638 -0.02082 -1.74948 D32 -0.62160 0.00000 -0.02250 0.00141 -0.02084 -0.64244 D33 2.53051 -0.00013 -0.01418 -0.00480 -0.01909 2.51141 D34 -3.13872 0.00005 -0.00848 0.00048 -0.00732 3.13715 D35 -0.00540 -0.00003 -0.00848 -0.00228 -0.01004 -0.01544 D36 0.01407 -0.00008 0.00037 -0.00614 -0.00547 0.00860 D37 -3.13580 -0.00016 0.00037 -0.00890 -0.00819 3.13920 D38 0.08718 0.00040 0.03696 0.00985 0.04737 0.13454 D39 -2.05082 0.00009 0.04449 0.00774 0.05170 -1.99911 D40 2.22718 0.00006 0.03860 0.00882 0.04838 2.27555 D41 -3.06218 0.00033 0.03696 0.00726 0.04482 -3.01736 D42 1.08301 0.00002 0.04450 0.00516 0.04915 1.13217 D43 -0.92218 -0.00002 0.03860 0.00624 0.04583 -0.87635 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.092251 0.001800 NO RMS Displacement 0.024565 0.001200 NO Predicted change in Energy=-1.769312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731082 -1.227124 0.213533 2 1 0 -1.283112 -2.079478 -0.222103 3 1 0 -0.682805 -1.413520 1.304540 4 6 0 0.694833 -1.183522 -0.355255 5 1 0 1.227114 -2.121980 -0.116901 6 1 0 0.651006 -1.118811 -1.460042 7 6 0 1.476368 0.020261 0.193138 8 1 0 1.748285 -0.157607 1.254688 9 1 0 2.433680 0.125433 -0.353929 10 6 0 0.683956 1.289743 0.105194 11 1 0 1.271023 2.205180 0.137712 12 6 0 -0.648327 1.311669 0.008260 13 1 0 -1.199376 2.249229 -0.050076 14 6 0 -1.503950 0.079894 -0.043253 15 1 0 -1.992880 0.033007 -1.038883 16 1 0 -2.325342 0.172271 0.694980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105000 0.000000 3 H 1.107867 1.770454 0.000000 4 C 1.535791 2.175485 2.169264 0.000000 5 H 2.178184 2.512789 2.483989 1.104916 0.000000 6 H 2.173189 2.489214 3.083637 1.107547 1.772646 7 C 2.535590 3.492285 2.820101 1.536432 2.178863 8 H 2.893981 3.881220 2.736786 2.180408 2.451864 9 H 3.488143 4.323604 3.851152 2.176454 2.561805 10 C 2.889410 3.915116 3.257928 2.515784 3.461821 11 H 3.974278 5.001137 4.274801 3.472508 4.334867 12 C 2.548422 3.457730 3.017977 2.856956 3.914446 13 H 3.517644 4.332933 3.939233 3.932548 4.999978 14 C 1.539987 2.177991 2.172811 2.555036 3.508901 15 H 2.179131 2.373499 3.049651 3.028381 3.982761 16 H 2.175261 2.645309 2.363096 3.473128 4.306121 6 7 8 9 10 6 H 0.000000 7 C 2.170647 0.000000 8 H 3.081833 1.110164 0.000000 9 H 2.439171 1.107606 1.771307 0.000000 10 C 2.872661 1.499079 2.132828 2.151267 0.000000 11 H 3.739807 2.195248 2.656723 2.432865 1.087993 12 C 3.122724 2.493239 3.075077 3.322214 1.335984 13 H 4.093361 3.490996 4.022930 4.219233 2.119353 14 C 2.843944 2.990273 3.509714 3.950130 2.504537 15 H 2.914480 3.681538 4.392393 4.480195 3.170765 16 H 3.894824 3.837701 4.125109 4.873468 3.263811 11 12 13 14 15 11 H 0.000000 12 C 2.121090 0.000000 13 H 2.477917 1.089071 0.000000 14 C 3.500010 1.500672 2.190623 0.000000 15 H 4.093382 2.130565 2.553239 1.110194 0.000000 16 H 4.168586 2.140605 2.477229 1.108244 1.770934 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 -0.750256 -1.191841 0.255694 2 1 0 -1.325397 -2.050155 -0.136140 3 1 0 -0.697052 -1.329080 1.353740 4 6 0 0.671423 -1.207680 -0.325022 5 1 0 1.183988 -2.146392 -0.047648 6 1 0 0.619754 -1.192700 -1.431262 7 6 0 1.485032 0.001409 0.161568 8 1 0 1.761756 -0.133886 1.228144 9 1 0 2.439849 0.058997 -0.396822 10 6 0 0.721295 1.283679 0.021120 11 1 0 1.329504 2.185686 0.007110 12 6 0 -0.610903 1.332240 -0.066872 13 1 0 -1.140729 2.278750 -0.164243 14 6 0 -1.495020 0.119714 -0.055285 15 1 0 -1.993301 0.038644 -1.044059 16 1 0 -2.307799 0.265007 0.683962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6949077 4.5327311 2.5294096 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 146.3177525331 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001362 -0.000342 -0.009029 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.583973486104E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-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 0.000732880 0.001293500 0.001586304 2 1 -0.000118234 -0.000012912 0.000137902 3 1 0.000061829 0.000082187 -0.000251674 4 6 -0.001362569 0.000520979 -0.000809928 5 1 -0.000112074 0.000014227 -0.000138897 6 1 -0.000085849 -0.000129824 0.000114090 7 6 0.000183800 -0.000785183 0.000045407 8 1 0.000138103 -0.000020183 0.000162794 9 1 -0.000011295 0.000001659 0.000032120 10 6 0.000467443 0.000351257 0.000093820 11 1 0.000064593 0.000150364 0.000027854 12 6 -0.000870678 -0.000390023 0.000583795 13 1 -0.000108318 0.000006422 0.000050489 14 6 0.001324519 -0.000875919 -0.001478926 15 1 0.000055804 -0.000005886 -0.000186663 16 1 -0.000359955 -0.000200664 0.000031512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586304 RMS 0.000558042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259301 RMS 0.000269508 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 15 16 DE= -2.15D-04 DEPred=-1.77D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 3.2691D+00 6.7165D-01 Trust test= 1.22D+00 RLast= 2.24D-01 DXMaxT set to 1.94D+00 ITU= 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00537 0.01223 0.01550 0.01832 Eigenvalues --- 0.02898 0.03230 0.04128 0.04404 0.04760 Eigenvalues --- 0.05113 0.05590 0.05842 0.07544 0.08157 Eigenvalues --- 0.08483 0.09300 0.09490 0.09731 0.11853 Eigenvalues --- 0.12306 0.15998 0.16011 0.18950 0.19347 Eigenvalues --- 0.21683 0.24897 0.26643 0.27534 0.27778 Eigenvalues --- 0.28269 0.28433 0.30959 0.31407 0.32092 Eigenvalues --- 0.32214 0.32719 0.34822 0.35441 0.40616 Eigenvalues --- 0.42709 0.68623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.12994257D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.247D+01 DidBck=T Rises=F En-DIIS coefs: 0.47497 0.00000 0.33643 0.03381 0.15478 Iteration 1 RMS(Cart)= 0.01300938 RMS(Int)= 0.00139459 Iteration 2 RMS(Cart)= 0.00011883 RMS(Int)= 0.00139111 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00139111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08815 0.00001 -0.00086 0.00037 -0.00049 2.08766 R2 2.09357 -0.00026 -0.00083 0.00115 0.00032 2.09389 R3 2.90222 -0.00097 -0.00285 0.00234 0.00016 2.90238 R4 2.91015 -0.00126 -0.00463 0.00285 -0.00039 2.90976 R5 2.08799 -0.00010 -0.00120 0.00098 -0.00022 2.08777 R6 2.09296 -0.00012 -0.00032 0.00040 0.00008 2.09304 R7 2.90344 -0.00009 0.00208 -0.00121 0.00040 2.90383 R8 2.09791 0.00019 0.00111 -0.00092 0.00019 2.09810 R9 2.09307 -0.00003 0.00026 -0.00009 0.00017 2.09324 R10 2.83285 0.00030 0.00440 -0.00289 0.00011 2.83296 R11 2.05601 0.00016 0.00101 -0.00066 0.00035 2.05636 R12 2.52464 0.00054 0.00199 -0.00117 0.00001 2.52466 R13 2.05805 0.00006 0.00106 -0.00088 0.00018 2.05822 R14 2.83586 -0.00042 -0.00027 0.00000 0.00023 2.83608 R15 2.09796 0.00014 -0.00140 0.00132 -0.00008 2.09789 R16 2.09428 0.00027 -0.00010 -0.00071 -0.00080 2.09348 A1 1.85483 -0.00003 0.00007 -0.00024 0.00099 1.85583 A2 1.91742 -0.00013 0.00781 -0.00337 0.00228 1.91970 A3 1.91581 -0.00023 0.00601 -0.00205 0.00154 1.91735 A4 1.90608 0.00022 0.00358 -0.00208 0.00006 1.90614 A5 1.90591 0.00024 0.00467 -0.00329 0.00008 1.90599 A6 1.96071 -0.00005 -0.02141 0.01041 -0.00466 1.95606 A7 1.92119 -0.00010 0.00497 -0.00252 0.00107 1.92226 A8 1.91171 -0.00008 0.00127 -0.00081 -0.00006 1.91165 A9 1.94156 0.00011 -0.01534 0.00897 -0.00310 1.93847 A10 1.85863 -0.00003 0.00047 -0.00020 0.00087 1.85949 A11 1.92135 -0.00019 0.00466 -0.00231 0.00098 1.92232 A12 1.90751 0.00028 0.00451 -0.00357 0.00042 1.90794 A13 1.91809 -0.00004 -0.00028 0.00031 -0.00029 1.91780 A14 1.91532 0.00017 0.00177 -0.00144 -0.00010 1.91522 A15 1.95376 -0.00018 -0.00382 0.00293 0.00048 1.95424 A16 1.85022 -0.00006 -0.00022 0.00012 0.00007 1.85030 A17 1.89784 0.00013 0.00091 -0.00123 -0.00038 1.89746 A18 1.92568 -0.00001 0.00182 -0.00085 0.00019 1.92588 A19 2.01037 0.00024 0.00158 -0.00107 -0.00037 2.00999 A20 2.14753 -0.00042 -0.00305 0.00183 0.00057 2.14810 A21 2.12522 0.00019 0.00143 -0.00077 -0.00022 2.12499 A22 2.12069 0.00014 0.00261 -0.00060 0.00024 2.12093 A23 2.16229 -0.00010 -0.00488 0.00052 -0.00059 2.16170 A24 2.00016 -0.00004 0.00197 0.00012 0.00033 2.00049 A25 1.98753 0.00022 -0.01686 0.00652 -0.00405 1.98347 A26 1.91210 0.00003 0.00404 -0.00276 0.00008 1.91218 A27 1.90883 -0.00028 0.00330 0.00006 0.00112 1.90996 A28 1.89288 0.00011 0.00259 -0.00156 -0.00058 1.89230 A29 1.90848 -0.00010 0.00774 -0.00271 0.00284 1.91132 A30 1.84887 0.00001 0.00003 -0.00001 0.00092 1.84979 D1 -1.04148 0.00000 0.05206 -0.03659 0.01620 -1.02527 D2 0.99648 -0.00014 0.05641 -0.03878 0.01784 1.01432 D3 3.10716 0.00023 0.05328 -0.03800 0.01633 3.12349 D4 0.98646 0.00002 0.05904 -0.03998 0.01873 1.00518 D5 3.02441 -0.00013 0.06339 -0.04217 0.02036 3.04477 D6 -1.14810 0.00024 0.06026 -0.04139 0.01885 -1.12924 D7 3.10378 0.00043 0.05395 -0.03873 0.01582 3.11960 D8 -1.14146 0.00029 0.05830 -0.04092 0.01745 -1.12400 D9 0.96922 0.00066 0.05518 -0.04013 0.01594 0.98517 D10 -2.74765 -0.00030 -0.07276 0.04511 -0.02845 -2.77610 D11 -0.62461 0.00002 -0.07760 0.04554 -0.03193 -0.65654 D12 1.39472 -0.00010 -0.07327 0.04401 -0.03014 1.36457 D13 1.50861 -0.00027 -0.07919 0.04843 -0.03056 1.47805 D14 -2.65154 0.00006 -0.08404 0.04887 -0.03404 -2.68558 D15 -0.63221 -0.00007 -0.07971 0.04733 -0.03225 -0.66446 D16 -0.60881 -0.00067 -0.07347 0.04649 -0.02764 -0.63645 D17 1.51423 -0.00035 -0.07832 0.04692 -0.03112 1.48311 D18 -2.74963 -0.00048 -0.07398 0.04539 -0.02933 -2.77896 D19 1.27604 -0.00015 -0.00976 0.01235 0.00215 1.27819 D20 -2.97906 -0.00014 -0.00918 0.01184 0.00201 -2.97704 D21 -0.83477 -0.00017 -0.00820 0.01174 0.00252 -0.83225 D22 -0.85842 0.00003 -0.00876 0.01106 0.00222 -0.85619 D23 1.16967 0.00003 -0.00817 0.01055 0.00209 1.17175 D24 -2.96923 0.00001 -0.00720 0.01046 0.00259 -2.96663 D25 -2.89400 0.00001 -0.01483 0.01472 0.00036 -2.89363 D26 -0.86591 0.00002 -0.01424 0.01421 0.00023 -0.86569 D27 1.27838 -0.00001 -0.01327 0.01412 0.00073 1.27911 D28 -2.78084 -0.00011 -0.01931 0.00835 -0.01059 -2.79143 D29 0.37301 -0.00024 -0.01713 0.00870 -0.00838 0.36463 D30 1.37985 -0.00004 -0.01712 0.00690 -0.01027 1.36958 D31 -1.74948 -0.00017 -0.01494 0.00725 -0.00806 -1.75754 D32 -0.64244 -0.00003 -0.01839 0.00794 -0.01025 -0.65269 D33 2.51141 -0.00016 -0.01621 0.00829 -0.00803 2.50338 D34 3.13715 0.00013 0.00235 -0.00556 -0.00262 3.13452 D35 -0.01544 0.00003 -0.00474 -0.00052 -0.00467 -0.02011 D36 0.00860 -0.00001 0.00468 -0.00519 -0.00027 0.00834 D37 3.13920 -0.00011 -0.00241 -0.00015 -0.00231 3.13689 D38 0.13454 0.00036 0.05073 -0.02799 0.02327 0.15781 D39 -1.99911 0.00009 0.05440 -0.02768 0.02631 -1.97280 D40 2.27555 0.00007 0.04858 -0.02538 0.02401 2.29957 D41 -3.01736 0.00027 0.04410 -0.02327 0.02135 -2.99601 D42 1.13217 0.00000 0.04777 -0.02296 0.02439 1.15656 D43 -0.87635 -0.00002 0.04195 -0.02066 0.02209 -0.85426 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.048953 0.001800 NO RMS Displacement 0.013035 0.001200 NO Predicted change in Energy=-9.941227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730147 -1.224632 0.221419 2 1 0 -1.283835 -2.084295 -0.196746 3 1 0 -0.673847 -1.392558 1.315211 4 6 0 0.691832 -1.184103 -0.357583 5 1 0 1.224429 -2.123505 -0.124246 6 1 0 0.640163 -1.116850 -1.461919 7 6 0 1.476578 0.018792 0.188756 8 1 0 1.756049 -0.162244 1.247910 9 1 0 2.430014 0.126012 -0.364826 10 6 0 0.683058 1.288307 0.110861 11 1 0 1.269648 2.203908 0.152373 12 6 0 -0.649276 1.310643 0.014618 13 1 0 -1.201029 2.248457 -0.033864 14 6 0 -1.503540 0.078493 -0.051812 15 1 0 -1.970850 0.029422 -1.057622 16 1 0 -2.339859 0.168799 0.669076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104741 0.000000 3 H 1.108039 1.771045 0.000000 4 C 1.535875 2.177034 2.169510 0.000000 5 H 2.178951 2.509618 2.491941 1.104800 0.000000 6 H 2.173245 2.497675 3.084654 1.107588 1.773159 7 C 2.533141 3.491628 2.808049 1.536641 2.179675 8 H 2.891976 3.875849 2.724444 2.180450 2.451933 9 H 3.486336 4.325087 3.842204 2.176632 2.563521 10 C 2.885175 3.916342 3.237080 2.516412 3.462488 11 H 3.969740 5.003084 4.250169 3.474557 4.336481 12 C 2.544980 3.460194 2.999907 2.856722 3.914514 13 H 3.514149 4.336604 3.918535 3.933216 5.000507 14 C 1.539781 2.178745 2.172817 2.550942 3.506545 15 H 2.178977 2.383464 3.055255 3.008750 3.964353 16 H 2.175596 2.634629 2.372957 3.474985 4.311400 6 7 8 9 10 6 H 0.000000 7 C 2.171175 0.000000 8 H 3.082150 1.110264 0.000000 9 H 2.439649 1.107695 1.771507 0.000000 10 C 2.874067 1.499137 2.132672 2.151526 0.000000 11 H 3.745614 2.195195 2.652445 2.435487 1.088181 12 C 3.120182 2.493683 3.078310 3.321047 1.335991 13 H 4.093241 3.491497 4.024765 4.218861 2.119579 14 C 2.830673 2.990408 3.517407 3.946274 2.504260 15 H 2.880067 3.665833 4.386569 4.456108 3.161229 16 H 3.882597 3.849467 4.149831 4.880827 3.271532 11 12 13 14 15 11 H 0.000000 12 C 2.121124 0.000000 13 H 2.478087 1.089164 0.000000 14 C 3.499950 1.500791 2.191022 0.000000 15 H 4.085744 2.130207 2.562191 1.110153 0.000000 16 H 4.175786 2.142474 2.473062 1.107820 1.771180 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 -0.742414 -1.192167 0.265307 2 1 0 -1.314744 -2.060667 -0.106981 3 1 0 -0.679748 -1.308718 1.365416 4 6 0 0.675064 -1.204968 -0.325883 5 1 0 1.192964 -2.141628 -0.051969 6 1 0 0.615161 -1.189546 -1.431742 7 6 0 1.485563 0.008261 0.156231 8 1 0 1.770829 -0.127062 1.220654 9 1 0 2.435982 0.071732 -0.409158 10 6 0 0.713946 1.286728 0.023789 11 1 0 1.316944 2.192533 0.016937 12 6 0 -0.618558 1.328485 -0.063170 13 1 0 -1.154061 2.272723 -0.152222 14 6 0 -1.494981 0.110185 -0.064005 15 1 0 -1.971657 0.021635 -1.062693 16 1 0 -2.323389 0.249851 0.658144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6988752 4.5345274 2.5329949 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 146.3474213880 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000618 -0.000241 -0.002604 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.593937097017E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 0.000739160 0.001265261 0.001564804 2 1 -0.000093204 -0.000008593 0.000084014 3 1 -0.000022156 -0.000016462 -0.000333059 4 6 -0.001399339 0.000538815 -0.000668326 5 1 -0.000102275 0.000057541 -0.000136524 6 1 -0.000012725 -0.000210291 0.000158007 7 6 0.000330072 -0.000875571 -0.000092897 8 1 0.000158903 -0.000008140 0.000111011 9 1 -0.000058714 0.000032203 0.000056841 10 6 0.000541306 0.000435966 0.000233809 11 1 0.000029504 0.000082971 0.000011838 12 6 -0.001063442 -0.000190823 0.000491267 13 1 -0.000054859 -0.000042313 0.000030655 14 6 0.001449806 -0.000908258 -0.001408001 15 1 -0.000058340 -0.000010792 -0.000195841 16 1 -0.000383699 -0.000141516 0.000092401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564804 RMS 0.000568933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141261 RMS 0.000260788 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 17 DE= -9.96D-05 DEPred=-9.94D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 3.2691D+00 3.7049D-01 Trust test= 1.00D+00 RLast= 1.23D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00484 0.01204 0.01554 0.01829 Eigenvalues --- 0.02901 0.03235 0.04057 0.04328 0.04753 Eigenvalues --- 0.05026 0.05501 0.05770 0.07506 0.08124 Eigenvalues --- 0.08444 0.09284 0.09469 0.09675 0.11812 Eigenvalues --- 0.12251 0.16001 0.16011 0.18854 0.19287 Eigenvalues --- 0.21599 0.24927 0.26629 0.27529 0.27761 Eigenvalues --- 0.28128 0.28429 0.30749 0.31375 0.31781 Eigenvalues --- 0.32090 0.32915 0.34739 0.35419 0.39325 Eigenvalues --- 0.42497 0.65730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.99742139D-05. DidBck=T Rises=F RFO-DIIS coefs: -5.12147 6.93868 -0.88476 0.38534 -0.31779 Iteration 1 RMS(Cart)= 0.01056497 RMS(Int)= 0.00107064 Iteration 2 RMS(Cart)= 0.00007085 RMS(Int)= 0.00106922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08766 0.00002 0.00044 -0.00023 0.00021 2.08787 R2 2.09389 -0.00033 0.00067 -0.00108 -0.00042 2.09347 R3 2.90238 -0.00092 -0.00139 -0.00004 -0.00075 2.90164 R4 2.90976 -0.00114 -0.00281 0.00007 -0.00163 2.90813 R5 2.08777 -0.00013 0.00075 -0.00070 0.00005 2.08782 R6 2.09304 -0.00017 0.00046 -0.00061 -0.00014 2.09290 R7 2.90383 -0.00009 -0.00073 0.00056 -0.00051 2.90332 R8 2.09810 0.00015 -0.00039 0.00088 0.00049 2.09858 R9 2.09324 -0.00008 -0.00009 -0.00028 -0.00037 2.09287 R10 2.83296 0.00040 0.00081 0.00135 0.00102 2.83398 R11 2.05636 0.00009 -0.00035 0.00052 0.00018 2.05654 R12 2.52466 0.00067 0.00069 0.00076 0.00070 2.52535 R13 2.05822 -0.00001 -0.00056 0.00002 -0.00054 2.05768 R14 2.83608 -0.00034 -0.00179 0.00154 0.00006 2.83615 R15 2.09789 0.00020 0.00155 -0.00036 0.00119 2.09907 R16 2.09348 0.00034 -0.00014 0.00053 0.00039 2.09387 A1 1.85583 -0.00005 -0.00113 -0.00043 -0.00057 1.85526 A2 1.91970 -0.00013 0.00168 -0.00011 -0.00021 1.91949 A3 1.91735 -0.00021 0.00188 -0.00042 -0.00046 1.91689 A4 1.90614 0.00023 0.00227 0.00025 0.00136 1.90750 A5 1.90599 0.00023 0.00163 0.00023 0.00076 1.90675 A6 1.95606 -0.00006 -0.00639 0.00045 -0.00086 1.95520 A7 1.92226 -0.00009 0.00148 -0.00063 -0.00032 1.92193 A8 1.91165 -0.00008 0.00113 0.00020 0.00098 1.91263 A9 1.93847 0.00016 -0.00159 0.00079 0.00181 1.94027 A10 1.85949 -0.00005 -0.00236 -0.00052 -0.00238 1.85711 A11 1.92232 -0.00020 0.00145 -0.00104 -0.00065 1.92168 A12 1.90794 0.00024 -0.00033 0.00116 0.00040 1.90834 A13 1.91780 -0.00003 0.00002 -0.00005 -0.00031 1.91749 A14 1.91522 0.00020 0.00179 -0.00103 0.00053 1.91576 A15 1.95424 -0.00018 0.00039 0.00099 0.00231 1.95654 A16 1.85030 -0.00007 -0.00062 -0.00026 -0.00077 1.84953 A17 1.89746 0.00011 -0.00208 0.00114 -0.00087 1.89659 A18 1.92588 -0.00002 0.00039 -0.00083 -0.00108 1.92480 A19 2.00999 0.00021 -0.00072 0.00011 -0.00117 2.00883 A20 2.14810 -0.00038 0.00050 0.00015 0.00176 2.14986 A21 2.12499 0.00017 0.00030 -0.00033 -0.00059 2.12441 A22 2.12093 0.00015 0.00197 -0.00020 0.00054 2.12147 A23 2.16170 -0.00016 -0.00405 -0.00016 -0.00158 2.16012 A24 2.00049 0.00001 0.00186 0.00040 0.00104 2.00152 A25 1.98347 0.00025 -0.00562 -0.00067 -0.00161 1.98186 A26 1.91218 0.00004 0.00185 -0.00008 0.00084 1.91302 A27 1.90996 -0.00027 0.00212 -0.00039 0.00004 1.91000 A28 1.89230 0.00010 0.00109 -0.00015 -0.00027 1.89203 A29 1.91132 -0.00013 0.00181 0.00179 0.00194 1.91326 A30 1.84979 -0.00001 -0.00115 -0.00048 -0.00090 1.84889 D1 -1.02527 0.00000 0.00177 -0.00211 0.00026 -1.02501 D2 1.01432 -0.00016 0.00058 -0.00299 -0.00224 1.01208 D3 3.12349 0.00020 0.00017 -0.00089 0.00008 3.12357 D4 1.00518 -0.00001 0.00308 -0.00255 0.00025 1.00543 D5 3.04477 -0.00017 0.00189 -0.00343 -0.00225 3.04253 D6 -1.12924 0.00020 0.00148 -0.00133 0.00007 -1.12917 D7 3.11960 0.00040 0.00297 -0.00180 0.00158 3.12118 D8 -1.12400 0.00025 0.00178 -0.00268 -0.00091 -1.12491 D9 0.98517 0.00061 0.00137 -0.00059 0.00140 0.98657 D10 -2.77610 -0.00026 -0.01152 -0.00384 -0.01606 -2.79216 D11 -0.65654 0.00006 -0.01241 -0.00455 -0.01690 -0.67344 D12 1.36457 -0.00007 -0.01137 -0.00540 -0.01748 1.34710 D13 1.47805 -0.00022 -0.01248 -0.00322 -0.01555 1.46249 D14 -2.68558 0.00011 -0.01337 -0.00393 -0.01640 -2.70197 D15 -0.66446 -0.00003 -0.01233 -0.00477 -0.01698 -0.68144 D16 -0.63645 -0.00063 -0.01269 -0.00397 -0.01724 -0.65369 D17 1.48311 -0.00030 -0.01358 -0.00469 -0.01808 1.46503 D18 -2.77896 -0.00043 -0.01255 -0.00553 -0.01866 -2.79762 D19 1.27819 -0.00012 0.00823 0.00669 0.01450 1.29270 D20 -2.97704 -0.00011 0.00852 0.00575 0.01370 -2.96334 D21 -0.83225 -0.00012 0.01056 0.00463 0.01429 -0.81795 D22 -0.85619 0.00001 0.00657 0.00767 0.01413 -0.84206 D23 1.17175 0.00002 0.00686 0.00673 0.01333 1.18509 D24 -2.96663 0.00001 0.00890 0.00561 0.01392 -2.95271 D25 -2.89363 0.00005 0.00859 0.00822 0.01715 -2.87648 D26 -0.86569 0.00006 0.00888 0.00728 0.01635 -0.84934 D27 1.27911 0.00005 0.01092 0.00616 0.01694 1.29605 D28 -2.79143 -0.00012 -0.00441 -0.00920 -0.01342 -2.80486 D29 0.36463 -0.00027 -0.00976 -0.00383 -0.01369 0.35094 D30 1.36958 -0.00004 -0.00331 -0.01055 -0.01392 1.35566 D31 -1.75754 -0.00019 -0.00866 -0.00518 -0.01419 -1.77173 D32 -0.65269 -0.00001 -0.00157 -0.01043 -0.01190 -0.66459 D33 2.50338 -0.00016 -0.00692 -0.00506 -0.01217 2.49121 D34 3.13452 0.00014 0.00156 -0.00504 -0.00304 3.13148 D35 -0.02011 0.00004 -0.00280 -0.00124 -0.00365 -0.02376 D36 0.00834 -0.00002 -0.00412 0.00067 -0.00333 0.00501 D37 3.13689 -0.00012 -0.00849 0.00447 -0.00394 3.13295 D38 0.15781 0.00035 0.01393 0.00512 0.01948 0.17729 D39 -1.97280 0.00006 0.01421 0.00578 0.01968 -1.95312 D40 2.29957 0.00009 0.01373 0.00548 0.01985 2.31942 D41 -2.99601 0.00025 0.00986 0.00868 0.01891 -2.97710 D42 1.15656 -0.00004 0.01014 0.00934 0.01911 1.17567 D43 -0.85426 -0.00001 0.00966 0.00903 0.01928 -0.83497 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.036511 0.001800 NO RMS Displacement 0.010570 0.001200 NO Predicted change in Energy=-4.386656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731002 -1.222220 0.225068 2 1 0 -1.285138 -2.084452 -0.187469 3 1 0 -0.675738 -1.383105 1.319749 4 6 0 0.690336 -1.186018 -0.354748 5 1 0 1.222285 -2.124385 -0.115722 6 1 0 0.639232 -1.128143 -1.459567 7 6 0 1.477973 0.018967 0.181976 8 1 0 1.771561 -0.162013 1.237585 9 1 0 2.424205 0.129532 -0.382803 10 6 0 0.681839 1.288160 0.116044 11 1 0 1.268037 2.203797 0.164265 12 6 0 -0.651004 1.311331 0.021973 13 1 0 -1.203376 2.248980 -0.014805 14 6 0 -1.503135 0.078482 -0.058208 15 1 0 -1.955648 0.030203 -1.071489 16 1 0 -2.351037 0.165530 0.649755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104851 0.000000 3 H 1.107819 1.770582 0.000000 4 C 1.535480 2.176617 2.170010 0.000000 5 H 2.178387 2.508766 2.492501 1.104824 0.000000 6 H 2.173565 2.497190 3.085246 1.107513 1.771544 7 C 2.534161 3.492226 2.810481 1.536370 2.178981 8 H 2.900354 3.882005 2.736255 2.180175 2.446232 9 H 3.485982 4.324245 3.846608 2.176639 2.568284 10 C 2.882710 3.916073 3.229176 2.518586 3.462841 11 H 3.967045 5.003148 4.240197 3.477636 4.337470 12 C 2.542937 3.460828 2.990789 2.859696 3.915650 13 H 3.511397 4.337641 3.905314 3.937120 5.002033 14 C 1.538916 2.177731 2.172461 2.549159 3.504832 15 H 2.179308 2.388062 3.058370 2.999023 3.956639 16 H 2.175022 2.626690 2.377770 3.476443 4.312574 6 7 8 9 10 6 H 0.000000 7 C 2.171177 0.000000 8 H 3.080618 1.110522 0.000000 9 H 2.434603 1.107499 1.771045 0.000000 10 C 2.884941 1.499676 2.132686 2.151071 0.000000 11 H 3.759528 2.194965 2.646244 2.436921 1.088275 12 C 3.132204 2.495666 3.085008 3.319247 1.336360 13 H 4.109440 3.493038 4.028848 4.217443 2.119984 14 C 2.830104 2.991361 3.529951 3.941062 2.503557 15 H 2.868060 3.655278 4.388720 4.434779 3.154208 16 H 3.881306 3.860262 4.177158 4.885735 3.277726 11 12 13 14 15 11 H 0.000000 12 C 2.121193 0.000000 13 H 2.478303 1.088877 0.000000 14 C 3.499407 1.500824 2.191530 0.000000 15 H 4.079674 2.130503 2.570110 1.110783 0.000000 16 H 4.181857 2.144081 2.469723 1.108028 1.771250 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 -0.733348 -1.195127 0.270310 2 1 0 -1.299063 -2.071158 -0.094700 3 1 0 -0.670958 -1.302005 1.371195 4 6 0 0.683628 -1.202069 -0.321155 5 1 0 1.208345 -2.132718 -0.039725 6 1 0 0.624321 -1.198614 -1.427073 7 6 0 1.487132 0.020090 0.149102 8 1 0 1.787322 -0.111196 1.210190 9 1 0 2.429878 0.092944 -0.427506 10 6 0 0.702828 1.292394 0.026062 11 1 0 1.298229 2.203348 0.024322 12 6 0 -0.630433 1.324280 -0.059120 13 1 0 -1.173974 2.264459 -0.138370 14 6 0 -1.495073 0.097611 -0.071544 15 1 0 -1.956058 0.003634 -1.077774 16 1 0 -2.336447 0.228236 0.637506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6992240 4.5338969 2.5320763 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 146.3415112295 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000701 0.000018 -0.003945 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.599171634590E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.000636372 0.000932693 0.001375152 2 1 -0.000081249 -0.000070538 0.000087821 3 1 0.000064403 0.000026193 -0.000226791 4 6 -0.001079308 0.000351984 -0.000814425 5 1 -0.000061073 -0.000013393 -0.000054465 6 1 -0.000145066 -0.000075093 0.000119736 7 6 0.000027397 -0.000453222 0.000205382 8 1 0.000083248 0.000016683 0.000036421 9 1 0.000016857 0.000001357 -0.000045856 10 6 0.000278464 0.000281963 0.000120956 11 1 0.000005617 0.000058380 0.000087253 12 6 -0.000512275 -0.000473448 0.000511960 13 1 -0.000070814 0.000017026 -0.000040120 14 6 0.000998760 -0.000531967 -0.001429456 15 1 0.000089101 -0.000007193 0.000032907 16 1 -0.000250434 -0.000061426 0.000033524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429456 RMS 0.000452760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814734 RMS 0.000206225 Search for a local minimum. Step number 18 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 13 15 16 17 18 DE= -5.23D-05 DEPred=-4.39D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 3.2691D+00 2.6936D-01 Trust test= 1.19D+00 RLast= 8.98D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00355 0.01253 0.01542 0.01874 Eigenvalues --- 0.02913 0.03211 0.03787 0.04331 0.04722 Eigenvalues --- 0.04920 0.05432 0.05752 0.07539 0.08131 Eigenvalues --- 0.08511 0.09264 0.09495 0.09641 0.11896 Eigenvalues --- 0.12214 0.15999 0.16014 0.18854 0.19311 Eigenvalues --- 0.21562 0.24979 0.26635 0.27703 0.27759 Eigenvalues --- 0.28011 0.28555 0.30399 0.31409 0.31632 Eigenvalues --- 0.32504 0.32943 0.34649 0.35423 0.39078 Eigenvalues --- 0.42888 0.64141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.38022681D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54964 -2.17661 0.75773 -0.31826 0.18751 Iteration 1 RMS(Cart)= 0.04584412 RMS(Int)= 0.00110922 Iteration 2 RMS(Cart)= 0.00139462 RMS(Int)= 0.00017542 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00017542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08787 0.00006 -0.00024 0.00021 -0.00003 2.08783 R2 2.09347 -0.00022 -0.00035 -0.00018 -0.00054 2.09294 R3 2.90164 -0.00079 -0.00253 0.00032 -0.00192 2.89972 R4 2.90813 -0.00081 -0.00523 0.00200 -0.00303 2.90510 R5 2.08782 -0.00003 -0.00022 0.00032 0.00009 2.08791 R6 2.09290 -0.00012 -0.00001 -0.00040 -0.00040 2.09249 R7 2.90332 0.00001 0.00004 0.00078 0.00077 2.90409 R8 2.09858 0.00005 0.00128 -0.00060 0.00069 2.09927 R9 2.09287 0.00004 -0.00032 0.00058 0.00025 2.09312 R10 2.83398 0.00007 0.00343 -0.00148 0.00171 2.83568 R11 2.05654 0.00006 0.00090 -0.00018 0.00072 2.05726 R12 2.52535 0.00017 0.00194 -0.00099 0.00072 2.52607 R13 2.05768 0.00005 -0.00051 -0.00005 -0.00057 2.05711 R14 2.83615 -0.00043 -0.00034 0.00013 -0.00021 2.83594 R15 2.09907 -0.00007 0.00184 -0.00079 0.00104 2.10012 R16 2.09387 0.00021 -0.00028 -0.00040 -0.00068 2.09319 A1 1.85526 -0.00005 -0.00006 0.00020 0.00034 1.85560 A2 1.91949 -0.00010 0.00482 -0.00057 0.00383 1.92332 A3 1.91689 -0.00011 0.00315 0.00082 0.00367 1.92056 A4 1.90750 0.00020 0.00410 -0.00015 0.00388 1.91138 A5 1.90675 0.00024 0.00336 0.00079 0.00392 1.91066 A6 1.95520 -0.00017 -0.01473 -0.00102 -0.01482 1.94038 A7 1.92193 -0.00008 0.00269 -0.00052 0.00187 1.92380 A8 1.91263 -0.00008 0.00222 -0.00152 0.00072 1.91335 A9 1.94027 0.00004 -0.00581 0.00130 -0.00400 1.93627 A10 1.85711 0.00000 -0.00354 0.00144 -0.00198 1.85513 A11 1.92168 -0.00015 0.00195 -0.00100 0.00083 1.92251 A12 1.90834 0.00026 0.00255 0.00028 0.00269 1.91103 A13 1.91749 -0.00005 -0.00109 0.00046 -0.00063 1.91686 A14 1.91576 0.00012 0.00204 -0.00173 0.00041 1.91616 A15 1.95654 -0.00009 0.00306 0.00247 0.00537 1.96191 A16 1.84953 -0.00003 -0.00139 0.00041 -0.00101 1.84852 A17 1.89659 0.00011 -0.00221 -0.00044 -0.00248 1.89411 A18 1.92480 -0.00005 -0.00072 -0.00128 -0.00208 1.92273 A19 2.00883 0.00019 -0.00204 -0.00042 -0.00235 2.00647 A20 2.14986 -0.00034 0.00277 0.00074 0.00330 2.15317 A21 2.12441 0.00015 -0.00074 -0.00034 -0.00097 2.12344 A22 2.12147 0.00005 0.00238 -0.00061 0.00177 2.12324 A23 2.16012 0.00000 -0.00547 0.00028 -0.00514 2.15498 A24 2.00152 -0.00006 0.00294 0.00035 0.00330 2.00482 A25 1.98186 0.00016 -0.01328 -0.00089 -0.01371 1.96815 A26 1.91302 0.00002 0.00345 -0.00032 0.00304 1.91606 A27 1.91000 -0.00015 0.00251 0.00164 0.00399 1.91399 A28 1.89203 0.00013 0.00005 0.00042 0.00047 1.89250 A29 1.91326 -0.00018 0.00870 -0.00098 0.00748 1.92075 A30 1.84889 0.00000 -0.00071 0.00018 -0.00044 1.84846 D1 -1.02501 -0.00001 0.03678 -0.00243 0.03445 -0.99056 D2 1.01208 -0.00011 0.03542 -0.00188 0.03357 1.04565 D3 3.12357 0.00019 0.03647 -0.00169 0.03483 -3.12479 D4 1.00543 -0.00001 0.04200 -0.00261 0.03934 1.04477 D5 3.04253 -0.00011 0.04064 -0.00205 0.03845 3.08097 D6 -1.12917 0.00019 0.04170 -0.00187 0.03971 -1.08946 D7 3.12118 0.00032 0.03965 -0.00238 0.03723 -3.12477 D8 -1.12491 0.00023 0.03829 -0.00183 0.03634 -1.08857 D9 0.98657 0.00052 0.03934 -0.00164 0.03760 1.02418 D10 -2.79216 -0.00026 -0.08449 -0.00550 -0.09021 -2.88237 D11 -0.67344 0.00004 -0.09086 -0.00580 -0.09672 -0.77015 D12 1.34710 -0.00003 -0.08828 -0.00483 -0.09324 1.25386 D13 1.46249 -0.00027 -0.08827 -0.00665 -0.09499 1.36750 D14 -2.70197 0.00003 -0.09464 -0.00695 -0.10150 -2.80347 D15 -0.68144 -0.00004 -0.09206 -0.00598 -0.09802 -0.77946 D16 -0.65369 -0.00058 -0.08633 -0.00634 -0.09287 -0.74656 D17 1.46503 -0.00028 -0.09270 -0.00664 -0.09937 1.36566 D18 -2.79762 -0.00035 -0.09012 -0.00567 -0.09590 -2.89352 D19 1.29270 -0.00013 0.02365 0.01041 0.03392 1.32661 D20 -2.96334 -0.00012 0.02252 0.01017 0.03257 -2.93077 D21 -0.81795 -0.00017 0.02515 0.00901 0.03393 -0.78403 D22 -0.84206 0.00003 0.02289 0.01088 0.03369 -0.80837 D23 1.18509 0.00004 0.02176 0.01064 0.03234 1.21743 D24 -2.95271 -0.00001 0.02440 0.00948 0.03369 -2.91901 D25 -2.87648 -0.00003 0.02447 0.00954 0.03403 -2.84246 D26 -0.84934 -0.00002 0.02334 0.00930 0.03268 -0.81666 D27 1.29605 -0.00007 0.02598 0.00814 0.03403 1.33009 D28 -2.80486 -0.00009 -0.03968 -0.01191 -0.05160 -2.85646 D29 0.35094 -0.00023 -0.03952 -0.01034 -0.04995 0.30099 D30 1.35566 -0.00005 -0.03879 -0.01379 -0.05258 1.30308 D31 -1.77173 -0.00018 -0.03863 -0.01222 -0.05093 -1.82266 D32 -0.66459 -0.00005 -0.03544 -0.01332 -0.04882 -0.71340 D33 2.49121 -0.00018 -0.03529 -0.01175 -0.04717 2.44404 D34 3.13148 0.00018 -0.00556 0.00039 -0.00512 3.12635 D35 -0.02376 0.00008 -0.01284 0.00244 -0.01035 -0.03411 D36 0.00501 0.00003 -0.00538 0.00206 -0.00336 0.00165 D37 3.13295 -0.00006 -0.01266 0.00411 -0.00858 3.12437 D38 0.17729 0.00029 0.07730 0.00645 0.08378 0.26107 D39 -1.95312 0.00005 0.08153 0.00715 0.08861 -1.86452 D40 2.31942 0.00007 0.07757 0.00722 0.08484 2.40426 D41 -2.97710 0.00020 0.07048 0.00836 0.07887 -2.89823 D42 1.17567 -0.00003 0.07471 0.00906 0.08370 1.25937 D43 -0.83497 -0.00001 0.07075 0.00914 0.07993 -0.75504 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.180198 0.001800 NO RMS Displacement 0.046006 0.001200 NO Predicted change in Energy=-1.894626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730463 -1.211814 0.249851 2 1 0 -1.288248 -2.093329 -0.114109 3 1 0 -0.660184 -1.320409 1.349806 4 6 0 0.679911 -1.190793 -0.354286 5 1 0 1.211823 -2.129266 -0.115368 6 1 0 0.610899 -1.145321 -1.458497 7 6 0 1.479645 0.016645 0.159723 8 1 0 1.818240 -0.171279 1.200927 9 1 0 2.401502 0.139437 -0.441902 10 6 0 0.676992 1.284373 0.140897 11 1 0 1.261092 2.199259 0.224465 12 6 0 -0.656304 1.309084 0.048264 13 1 0 -1.211877 2.245208 0.051122 14 6 0 -1.499380 0.075286 -0.089963 15 1 0 -1.877404 0.023129 -1.133725 16 1 0 -2.396856 0.154436 0.554398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104834 0.000000 3 H 1.107535 1.770569 0.000000 4 C 1.534463 2.178510 2.171770 0.000000 5 H 2.178894 2.500329 2.511055 1.104872 0.000000 6 H 2.173046 2.512540 3.087536 1.107300 1.770099 7 C 2.530180 3.491161 2.789782 1.536779 2.179986 8 H 2.912584 3.882507 2.735919 2.180342 2.435999 9 H 3.480460 4.325153 3.836051 2.177399 2.582436 10 C 2.867708 3.916129 3.167711 2.524215 3.464772 11 H 3.949981 5.004006 4.164824 3.487861 4.342124 12 C 2.530032 3.464409 2.933984 2.863023 3.916494 13 H 3.496034 4.342354 3.834654 3.943263 5.003805 14 C 1.537314 2.179002 2.173741 2.534193 3.494469 15 H 2.180559 2.422006 3.074841 2.936152 3.900407 16 H 2.176294 2.593908 2.413270 3.478771 4.322782 6 7 8 9 10 6 H 0.000000 7 C 2.173367 0.000000 8 H 3.078794 1.110886 0.000000 9 H 2.427000 1.107633 1.770769 0.000000 10 C 2.909613 1.500580 2.131908 2.150458 0.000000 11 H 3.800175 2.194484 2.623612 2.446926 1.088656 12 C 3.146464 2.499020 3.105394 3.310365 1.336739 13 H 4.134871 3.496081 4.042657 4.211159 2.121106 14 C 2.795719 2.990046 3.568444 3.917251 2.500356 15 H 2.768104 3.597614 4.375635 4.336033 3.120951 16 H 3.845479 3.898976 4.276813 4.900722 3.300952 11 12 13 14 15 11 H 0.000000 12 C 2.121289 0.000000 13 H 2.479463 1.088577 0.000000 14 C 3.497188 1.500713 2.193427 0.000000 15 H 4.053440 2.131165 2.604693 1.111334 0.000000 16 H 4.203658 2.149164 2.455359 1.107668 1.771111 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 -0.705268 -1.196023 0.301981 2 1 0 -1.255428 -2.103285 -0.006013 3 1 0 -0.625406 -1.240199 1.405749 4 6 0 0.700154 -1.194008 -0.313944 5 1 0 1.244811 -2.111092 -0.025764 6 1 0 0.622265 -1.213078 -1.418336 7 6 0 1.489557 0.049991 0.123087 8 1 0 1.838194 -0.073745 1.170564 9 1 0 2.405337 0.148248 -0.492172 10 6 0 0.671993 1.305408 0.037893 11 1 0 1.245954 2.230107 0.063831 12 6 0 -0.662163 1.309726 -0.045041 13 1 0 -1.228624 2.238144 -0.091524 14 6 0 -1.491753 0.060599 -0.105051 15 1 0 -1.877023 -0.055924 -1.140933 16 1 0 -2.385196 0.166674 0.541043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7085623 4.5407130 2.5416587 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 146.4199202754 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.002854 -0.000600 -0.010489 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.617075774636E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-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 -0.000000202 0.000100673 0.000560245 2 1 -0.000037893 0.000010066 0.000028879 3 1 -0.000025646 0.000030245 -0.000162490 4 6 -0.000080849 -0.000006334 -0.000454669 5 1 0.000026634 0.000080799 0.000040845 6 1 -0.000061346 0.000025045 0.000073476 7 6 0.000040293 -0.000072985 0.000275750 8 1 0.000016820 -0.000029189 -0.000110296 9 1 -0.000045619 -0.000016808 -0.000096848 10 6 0.000262458 0.000219811 0.000015090 11 1 -0.000053041 -0.000072322 0.000172861 12 6 -0.000198914 -0.000101639 0.000068020 13 1 0.000004181 0.000024052 -0.000090919 14 6 0.000119279 -0.000143249 -0.000694535 15 1 0.000088468 -0.000076401 0.000284186 16 1 -0.000054624 0.000028236 0.000090405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694535 RMS 0.000178922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293414 RMS 0.000076737 Search for a local minimum. Step number 19 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 17 18 19 DE= -1.79D-04 DEPred=-1.89D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 3.2691D+00 1.2107D+00 Trust test= 9.45D-01 RLast= 4.04D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00356 0.01247 0.01548 0.01871 Eigenvalues --- 0.02929 0.03248 0.03798 0.04433 0.04705 Eigenvalues --- 0.04958 0.05444 0.05734 0.07489 0.08039 Eigenvalues --- 0.08428 0.09305 0.09428 0.09543 0.11870 Eigenvalues --- 0.12142 0.16000 0.16013 0.18682 0.19165 Eigenvalues --- 0.21524 0.25005 0.26493 0.27719 0.27771 Eigenvalues --- 0.28012 0.28540 0.30438 0.31415 0.31619 Eigenvalues --- 0.32435 0.32948 0.34652 0.35422 0.39232 Eigenvalues --- 0.42996 0.64145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.39587950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53501 -0.91442 0.37048 -0.54721 0.55614 Iteration 1 RMS(Cart)= 0.00824326 RMS(Int)= 0.00019955 Iteration 2 RMS(Cart)= 0.00004288 RMS(Int)= 0.00019683 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08783 0.00000 0.00042 -0.00053 -0.00011 2.08773 R2 2.09294 -0.00017 -0.00086 0.00014 -0.00072 2.09222 R3 2.89972 0.00005 -0.00026 0.00071 0.00044 2.90016 R4 2.90510 -0.00016 -0.00021 -0.00061 -0.00064 2.90446 R5 2.08791 -0.00005 -0.00004 -0.00010 -0.00014 2.08777 R6 2.09249 -0.00007 -0.00064 0.00036 -0.00029 2.09221 R7 2.90409 0.00003 0.00009 0.00019 0.00022 2.90431 R8 2.09927 -0.00009 -0.00001 -0.00035 -0.00036 2.09891 R9 2.09312 0.00001 0.00010 0.00012 0.00022 2.09334 R10 2.83568 0.00001 0.00013 0.00043 0.00041 2.83609 R11 2.05726 -0.00008 0.00004 -0.00022 -0.00018 2.05708 R12 2.52607 0.00015 -0.00002 0.00056 0.00049 2.52656 R13 2.05711 0.00002 0.00008 -0.00011 -0.00003 2.05708 R14 2.83594 -0.00001 0.00040 -0.00021 0.00028 2.83622 R15 2.10012 -0.00029 -0.00062 -0.00056 -0.00118 2.09894 R16 2.09319 0.00010 0.00056 -0.00047 0.00009 2.09328 A1 1.85560 -0.00002 -0.00078 0.00085 0.00019 1.85579 A2 1.92332 0.00003 0.00094 0.00030 0.00103 1.92435 A3 1.92056 -0.00004 0.00138 -0.00068 0.00038 1.92094 A4 1.91138 0.00008 0.00116 0.00042 0.00136 1.91274 A5 1.91066 0.00007 0.00161 -0.00070 0.00080 1.91146 A6 1.94038 -0.00012 -0.00416 -0.00015 -0.00356 1.93681 A7 1.92380 0.00002 0.00096 -0.00009 0.00076 1.92456 A8 1.91335 -0.00003 -0.00001 -0.00001 -0.00012 1.91323 A9 1.93627 0.00000 -0.00129 -0.00017 -0.00112 1.93515 A10 1.85513 0.00003 -0.00041 0.00100 0.00064 1.85578 A11 1.92251 -0.00011 -0.00005 -0.00063 -0.00088 1.92163 A12 1.91103 0.00009 0.00086 -0.00005 0.00080 1.91183 A13 1.91686 -0.00008 0.00031 -0.00045 -0.00021 1.91665 A14 1.91616 0.00000 -0.00028 -0.00060 -0.00099 1.91517 A15 1.96191 0.00002 0.00054 0.00001 0.00086 1.96277 A16 1.84852 0.00002 0.00004 0.00026 0.00035 1.84887 A17 1.89411 0.00008 0.00012 0.00086 0.00089 1.89500 A18 1.92273 -0.00005 -0.00077 -0.00005 -0.00091 1.92181 A19 2.00647 0.00006 0.00009 -0.00011 -0.00020 2.00627 A20 2.15317 -0.00013 -0.00048 0.00019 0.00009 2.15325 A21 2.12344 0.00007 0.00039 -0.00009 0.00012 2.12355 A22 2.12324 -0.00002 0.00018 0.00020 0.00006 2.12330 A23 2.15498 0.00003 -0.00114 -0.00012 -0.00063 2.15435 A24 2.00482 -0.00001 0.00094 -0.00003 0.00060 2.00542 A25 1.96815 0.00004 -0.00357 -0.00003 -0.00267 1.96548 A26 1.91606 -0.00006 0.00103 -0.00057 0.00031 1.91637 A27 1.91399 -0.00002 0.00135 -0.00062 0.00037 1.91436 A28 1.89250 0.00011 0.00126 0.00103 0.00201 1.89451 A29 1.92075 -0.00009 0.00091 -0.00069 -0.00006 1.92068 A30 1.84846 0.00002 -0.00083 0.00096 0.00025 1.84870 D1 -0.99056 -0.00006 0.00652 -0.00083 0.00577 -0.98479 D2 1.04565 -0.00002 0.00657 0.00033 0.00693 1.05257 D3 -3.12479 0.00007 0.00680 0.00015 0.00713 -3.11766 D4 1.04477 -0.00002 0.00682 0.00062 0.00740 1.05217 D5 3.08097 0.00001 0.00687 0.00178 0.00856 3.08953 D6 -1.08946 0.00010 0.00711 0.00159 0.00876 -1.08070 D7 -3.12477 0.00005 0.00694 -0.00008 0.00699 -3.11778 D8 -1.08857 0.00008 0.00699 0.00108 0.00815 -1.08042 D9 1.02418 0.00018 0.00723 0.00090 0.00835 1.03253 D10 -2.88237 -0.00009 -0.01391 -0.00078 -0.01475 -2.89712 D11 -0.77015 0.00004 -0.01393 0.00011 -0.01377 -0.78392 D12 1.25386 0.00001 -0.01357 0.00058 -0.01308 1.24078 D13 1.36750 -0.00009 -0.01472 -0.00100 -0.01566 1.35184 D14 -2.80347 0.00004 -0.01473 -0.00011 -0.01468 -2.81815 D15 -0.77946 0.00002 -0.01437 0.00036 -0.01399 -0.79345 D16 -0.74656 -0.00016 -0.01458 -0.00096 -0.01559 -0.76214 D17 1.36566 -0.00003 -0.01460 -0.00007 -0.01460 1.35105 D18 -2.89352 -0.00005 -0.01423 0.00040 -0.01391 -2.90743 D19 1.32661 -0.00001 0.00501 0.00221 0.00720 1.33382 D20 -2.93077 -0.00003 0.00508 0.00192 0.00694 -2.92383 D21 -0.78403 -0.00008 0.00428 0.00143 0.00564 -0.77839 D22 -0.80837 0.00003 0.00471 0.00287 0.00760 -0.80077 D23 1.21743 0.00002 0.00478 0.00258 0.00734 1.22476 D24 -2.91901 -0.00003 0.00398 0.00209 0.00604 -2.91297 D25 -2.84246 0.00001 0.00473 0.00206 0.00686 -2.83559 D26 -0.81666 -0.00001 0.00480 0.00177 0.00660 -0.81006 D27 1.33009 -0.00006 0.00401 0.00127 0.00530 1.33539 D28 -2.85646 -0.00006 -0.00939 -0.00380 -0.01313 -2.86959 D29 0.30099 -0.00009 -0.00940 -0.00370 -0.01307 0.28792 D30 1.30308 -0.00003 -0.01021 -0.00383 -0.01404 1.28903 D31 -1.82266 -0.00007 -0.01021 -0.00373 -0.01398 -1.83665 D32 -0.71340 -0.00008 -0.00992 -0.00461 -0.01447 -0.72787 D33 2.44404 -0.00012 -0.00992 -0.00450 -0.01441 2.42964 D34 3.12635 0.00012 0.00251 0.00068 0.00330 3.12965 D35 -0.03411 0.00011 0.00148 0.00396 0.00552 -0.02859 D36 0.00165 0.00008 0.00251 0.00079 0.00336 0.00501 D37 3.12437 0.00007 0.00148 0.00406 0.00558 3.12995 D38 0.26107 0.00005 0.01088 -0.00138 0.00963 0.27070 D39 -1.86452 0.00002 0.01095 -0.00136 0.00958 -1.85494 D40 2.40426 -0.00001 0.01074 -0.00271 0.00819 2.41244 D41 -2.89823 0.00005 0.00991 0.00170 0.01171 -2.88652 D42 1.25937 0.00002 0.00998 0.00172 0.01166 1.27103 D43 -0.75504 -0.00002 0.00976 0.00037 0.01027 -0.74477 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.032226 0.001800 NO RMS Displacement 0.008250 0.001200 NO Predicted change in Energy=-1.026210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730433 -1.209825 0.254584 2 1 0 -1.289050 -2.094469 -0.100220 3 1 0 -0.657620 -1.308383 1.354936 4 6 0 0.677998 -1.191225 -0.354740 5 1 0 1.210647 -2.129280 -0.116171 6 1 0 0.604949 -1.146846 -1.458585 7 6 0 1.479907 0.016176 0.156309 8 1 0 1.827691 -0.174641 1.193747 9 1 0 2.396244 0.141676 -0.453351 10 6 0 0.676274 1.283642 0.146998 11 1 0 1.259537 2.197883 0.241518 12 6 0 -0.656967 1.308434 0.049977 13 1 0 -1.212983 2.244256 0.056950 14 6 0 -1.498572 0.074372 -0.096256 15 1 0 -1.865677 0.019090 -1.143086 16 1 0 -2.402553 0.153786 0.538997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104778 0.000000 3 H 1.107154 1.770343 0.000000 4 C 1.534699 2.179428 2.172693 0.000000 5 H 2.179599 2.499991 2.515641 1.104798 0.000000 6 H 2.173053 2.516024 3.088054 1.107149 1.770346 7 C 2.529494 3.491096 2.785711 1.536895 2.179387 8 H 2.915070 3.882547 2.736444 2.180149 2.432538 9 H 3.479056 4.325094 3.833883 2.176860 2.583906 10 C 2.864922 3.916025 3.155469 2.525215 3.464513 11 H 3.946216 5.003635 4.148384 3.489952 4.342197 12 C 2.527625 3.464367 2.924149 2.862555 3.915797 13 H 3.493221 4.342237 3.822884 3.943074 5.003177 14 C 1.536974 2.178942 2.173746 2.531009 3.492327 15 H 2.180021 2.426355 3.075987 2.925172 3.890221 16 H 2.176306 2.589042 2.418363 3.478162 4.323985 6 7 8 9 10 6 H 0.000000 7 C 2.173948 0.000000 8 H 3.078173 1.110695 0.000000 9 H 2.424772 1.107749 1.770943 0.000000 10 C 2.913804 1.500794 2.132613 2.150070 0.000000 11 H 3.808680 2.194463 2.618857 2.450088 1.088561 12 C 3.145885 2.499493 3.111471 3.307077 1.336996 13 H 4.135371 3.496551 4.048342 4.208060 2.121363 14 C 2.787851 2.989734 3.576331 3.911731 2.500292 15 H 2.750079 3.589062 4.374848 4.319112 3.118481 16 H 3.837583 3.903700 4.293195 4.900341 3.302940 11 12 13 14 15 11 H 0.000000 12 C 2.121508 0.000000 13 H 2.479833 1.088562 0.000000 14 C 3.497221 1.500864 2.193953 0.000000 15 H 4.053546 2.132320 2.611027 1.110709 0.000000 16 H 4.204489 2.149284 2.453061 1.107715 1.770814 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 -0.704257 -1.193536 0.308431 2 1 0 -1.254978 -2.104032 0.011382 3 1 0 -0.621144 -1.226139 1.411980 4 6 0 0.698751 -1.194490 -0.313555 5 1 0 1.244741 -2.110554 -0.024938 6 1 0 0.616033 -1.216176 -1.417396 7 6 0 1.490100 0.050237 0.118265 8 1 0 1.848758 -0.074962 1.161977 9 1 0 2.399763 0.150228 -0.505933 10 6 0 0.671043 1.305482 0.041530 11 1 0 1.243892 2.230450 0.076793 12 6 0 -0.663158 1.308948 -0.044805 13 1 0 -1.230453 2.236999 -0.087974 14 6 0 -1.490855 0.058672 -0.110530 15 1 0 -1.865911 -0.062564 -1.148947 16 1 0 -2.390446 0.164877 0.527035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7107601 4.5411734 2.5440063 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 146.4368409100 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 -0.000262 -0.000181 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618291326077E-02 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 0.000093072 -0.000073419 0.000148602 2 1 0.000012884 -0.000019948 0.000008742 3 1 0.000024928 -0.000003661 -0.000033281 4 6 -0.000099462 -0.000090431 -0.000108311 5 1 -0.000022270 0.000016088 0.000005428 6 1 -0.000022209 0.000010623 0.000045306 7 6 0.000035797 0.000032890 0.000122113 8 1 0.000013038 0.000013618 -0.000060829 9 1 -0.000018342 0.000027014 -0.000038172 10 6 -0.000024695 0.000048709 -0.000027582 11 1 -0.000033498 -0.000044136 0.000065294 12 6 0.000029163 -0.000029790 0.000117541 13 1 0.000016608 -0.000006805 -0.000071117 14 6 0.000040502 0.000085015 -0.000288678 15 1 0.000012918 -0.000001697 0.000049699 16 1 -0.000058434 0.000035930 0.000065246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288678 RMS 0.000069437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125102 RMS 0.000032495 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -1.22D-05 DEPred=-1.03D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 3.2691D+00 2.0591D-01 Trust test= 1.18D+00 RLast= 6.86D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00428 0.00934 0.01533 0.01757 Eigenvalues --- 0.02921 0.03254 0.03790 0.04453 0.04727 Eigenvalues --- 0.04978 0.05454 0.05749 0.07446 0.08035 Eigenvalues --- 0.08429 0.09333 0.09367 0.09532 0.11485 Eigenvalues --- 0.12129 0.15997 0.16012 0.18600 0.19120 Eigenvalues --- 0.21499 0.24707 0.27131 0.27741 0.27843 Eigenvalues --- 0.27937 0.28541 0.30422 0.31094 0.31563 Eigenvalues --- 0.32009 0.32931 0.34654 0.35390 0.39192 Eigenvalues --- 0.43200 0.64278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.93610436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23190 0.02180 -0.63838 -0.19081 0.57549 Iteration 1 RMS(Cart)= 0.00343077 RMS(Int)= 0.00010038 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00010019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08773 0.00001 0.00017 -0.00016 0.00001 2.08774 R2 2.09222 -0.00003 -0.00033 0.00006 -0.00027 2.09195 R3 2.90016 -0.00007 -0.00019 0.00003 -0.00015 2.90001 R4 2.90446 0.00013 -0.00006 0.00046 0.00049 2.90495 R5 2.08777 -0.00002 0.00010 -0.00016 -0.00006 2.08770 R6 2.09221 -0.00004 -0.00016 -0.00005 -0.00021 2.09200 R7 2.90431 0.00009 0.00022 0.00023 0.00040 2.90471 R8 2.09891 -0.00006 -0.00020 -0.00007 -0.00027 2.09864 R9 2.09334 0.00001 0.00016 -0.00002 0.00014 2.09348 R10 2.83609 -0.00002 0.00007 0.00003 0.00002 2.83611 R11 2.05708 -0.00005 -0.00013 -0.00004 -0.00017 2.05691 R12 2.52656 -0.00008 0.00002 -0.00006 -0.00007 2.52648 R13 2.05708 -0.00001 -0.00004 -0.00006 -0.00011 2.05698 R14 2.83622 -0.00003 -0.00014 0.00009 0.00000 2.83622 R15 2.09894 -0.00005 -0.00042 0.00003 -0.00039 2.09854 R16 2.09328 0.00009 0.00016 0.00013 0.00029 2.09357 A1 1.85579 -0.00001 -0.00022 0.00025 0.00009 1.85588 A2 1.92435 -0.00001 -0.00002 0.00017 0.00003 1.92438 A3 1.92094 0.00002 0.00031 0.00020 0.00035 1.92129 A4 1.91274 0.00001 0.00074 -0.00048 0.00015 1.91289 A5 1.91146 0.00004 0.00084 -0.00038 0.00039 1.91185 A6 1.93681 -0.00006 -0.00158 0.00023 -0.00095 1.93586 A7 1.92456 0.00000 0.00016 -0.00008 0.00002 1.92458 A8 1.91323 -0.00001 -0.00018 -0.00009 -0.00031 1.91292 A9 1.93515 -0.00001 -0.00019 0.00019 0.00018 1.93532 A10 1.85578 0.00001 0.00006 0.00016 0.00026 1.85603 A11 1.92163 0.00000 -0.00031 0.00016 -0.00024 1.92139 A12 1.91183 0.00002 0.00047 -0.00036 0.00010 1.91193 A13 1.91665 -0.00001 0.00008 0.00011 0.00016 1.91681 A14 1.91517 0.00002 -0.00027 -0.00020 -0.00052 1.91466 A15 1.96277 0.00000 0.00040 0.00020 0.00073 1.96350 A16 1.84887 0.00000 0.00008 0.00004 0.00014 1.84901 A17 1.89500 0.00002 0.00013 0.00034 0.00044 1.89544 A18 1.92181 -0.00004 -0.00044 -0.00049 -0.00097 1.92084 A19 2.00627 0.00000 0.00002 -0.00017 -0.00023 2.00603 A20 2.15325 0.00000 -0.00015 0.00030 0.00033 2.15358 A21 2.12355 0.00000 0.00014 -0.00014 -0.00009 2.12346 A22 2.12330 -0.00001 0.00012 0.00001 -0.00003 2.12327 A23 2.15435 0.00002 -0.00050 -0.00006 -0.00024 2.15411 A24 2.00542 -0.00001 0.00039 0.00004 0.00027 2.00569 A25 1.96548 0.00000 -0.00114 -0.00024 -0.00091 1.96458 A26 1.91637 0.00000 0.00048 -0.00012 0.00028 1.91665 A27 1.91436 0.00002 0.00044 -0.00008 0.00018 1.91454 A28 1.89451 0.00003 0.00102 -0.00005 0.00084 1.89535 A29 1.92068 -0.00005 -0.00050 0.00017 -0.00048 1.92020 A30 1.84870 0.00000 -0.00024 0.00034 0.00016 1.84887 D1 -0.98479 0.00000 0.00065 0.00018 0.00088 -0.98391 D2 1.05257 0.00000 0.00072 0.00028 0.00102 1.05359 D3 -3.11766 0.00001 0.00106 -0.00010 0.00105 -3.11662 D4 1.05217 -0.00001 0.00082 0.00030 0.00110 1.05327 D5 3.08953 0.00000 0.00089 0.00040 0.00123 3.09077 D6 -1.08070 0.00001 0.00123 0.00002 0.00127 -1.07944 D7 -3.11778 0.00002 0.00135 -0.00035 0.00106 -3.11672 D8 -1.08042 0.00002 0.00142 -0.00024 0.00120 -1.07922 D9 1.03253 0.00003 0.00176 -0.00063 0.00123 1.03376 D10 -2.89712 -0.00003 -0.00376 -0.00105 -0.00485 -2.90197 D11 -0.78392 0.00001 -0.00285 -0.00136 -0.00419 -0.78811 D12 1.24078 0.00002 -0.00262 -0.00106 -0.00373 1.23705 D13 1.35184 -0.00005 -0.00416 -0.00125 -0.00539 1.34645 D14 -2.81815 -0.00001 -0.00326 -0.00156 -0.00473 -2.82288 D15 -0.79345 0.00000 -0.00302 -0.00126 -0.00427 -0.79772 D16 -0.76214 -0.00006 -0.00464 -0.00054 -0.00521 -0.76736 D17 1.35105 -0.00002 -0.00373 -0.00085 -0.00456 1.34650 D18 -2.90743 -0.00001 -0.00350 -0.00055 -0.00409 -2.91153 D19 1.33382 0.00000 0.00346 0.00206 0.00550 1.33932 D20 -2.92383 0.00001 0.00344 0.00206 0.00546 -2.91837 D21 -0.77839 -0.00002 0.00297 0.00142 0.00434 -0.77404 D22 -0.80077 0.00001 0.00359 0.00192 0.00553 -0.79524 D23 1.22476 0.00002 0.00358 0.00192 0.00549 1.23025 D24 -2.91297 -0.00001 0.00310 0.00129 0.00436 -2.90861 D25 -2.83559 -0.00001 0.00342 0.00184 0.00529 -2.83030 D26 -0.81006 0.00000 0.00340 0.00184 0.00525 -0.80481 D27 1.33539 -0.00003 0.00292 0.00120 0.00413 1.33952 D28 -2.86959 -0.00003 -0.00488 -0.00177 -0.00662 -2.87621 D29 0.28792 -0.00004 -0.00561 -0.00101 -0.00662 0.28130 D30 1.28903 -0.00003 -0.00533 -0.00227 -0.00760 1.28143 D31 -1.83665 -0.00004 -0.00607 -0.00151 -0.00760 -1.84425 D32 -0.72787 -0.00002 -0.00526 -0.00225 -0.00748 -0.73536 D33 2.42964 -0.00004 -0.00600 -0.00148 -0.00748 2.42215 D34 3.12965 0.00005 0.00215 0.00054 0.00274 3.13239 D35 -0.02859 0.00002 0.00275 -0.00023 0.00256 -0.02603 D36 0.00501 0.00004 0.00136 0.00135 0.00274 0.00775 D37 3.12995 0.00001 0.00196 0.00058 0.00256 3.13252 D38 0.27070 0.00002 0.00260 0.00095 0.00361 0.27431 D39 -1.85494 0.00000 0.00199 0.00129 0.00326 -1.85167 D40 2.41244 0.00001 0.00197 0.00081 0.00286 2.41530 D41 -2.88652 0.00000 0.00317 0.00023 0.00344 -2.88308 D42 1.27103 -0.00002 0.00255 0.00057 0.00309 1.27412 D43 -0.74477 -0.00002 0.00253 0.00009 0.00269 -0.74209 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014675 0.001800 NO RMS Displacement 0.003431 0.001200 NO Predicted change in Energy=-1.674940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730662 -1.209341 0.255919 2 1 0 -1.289248 -2.094999 -0.096410 3 1 0 -0.657459 -1.304918 1.356365 4 6 0 0.677398 -1.191883 -0.354098 5 1 0 1.210082 -2.129553 -0.114245 6 1 0 0.603472 -1.149196 -1.457840 7 6 0 1.480070 0.016254 0.154650 8 1 0 1.833277 -0.175190 1.189984 9 1 0 2.393136 0.143484 -0.459672 10 6 0 0.675805 1.283354 0.149835 11 1 0 1.258632 2.197242 0.249284 12 6 0 -0.657262 1.308345 0.051021 13 1 0 -1.213214 2.244133 0.058874 14 6 0 -1.498368 0.074370 -0.098757 15 1 0 -1.861581 0.018430 -1.146689 16 1 0 -2.404687 0.154115 0.533384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104783 0.000000 3 H 1.107012 1.770294 0.000000 4 C 1.534620 2.179385 2.172626 0.000000 5 H 2.179518 2.499633 2.516034 1.104766 0.000000 6 H 2.172671 2.516033 3.087709 1.107038 1.770401 7 C 2.529758 3.491353 2.785435 1.537109 2.179378 8 H 2.918172 3.884667 2.740025 2.180346 2.430828 9 H 3.478551 4.324664 3.834318 2.176719 2.585659 10 C 2.864076 3.916037 3.151581 2.526014 3.464553 11 H 3.944888 5.003452 4.142724 3.491141 4.342311 12 C 2.527076 3.464664 2.921142 2.862966 3.915792 13 H 3.492587 4.342575 3.819438 3.943496 5.003145 14 C 1.537232 2.179426 2.174154 2.530327 3.491879 15 H 2.180300 2.428422 3.076758 2.922237 3.887786 16 H 2.176778 2.588312 2.420513 3.478302 4.324479 6 7 8 9 10 6 H 0.000000 7 C 2.174126 0.000000 8 H 3.077674 1.110550 0.000000 9 H 2.422861 1.107821 1.770977 0.000000 10 C 2.916702 1.500803 2.132839 2.149426 0.000000 11 H 3.813417 2.194242 2.616021 2.451049 1.088471 12 C 3.147319 2.499685 3.114626 3.304941 1.336957 13 H 4.137082 3.496626 4.051374 4.205636 2.121264 14 C 2.786028 2.989764 3.580920 3.908816 2.500094 15 H 2.745296 3.586101 4.376014 4.311641 3.117585 16 H 3.835702 3.905610 4.301152 4.899529 3.303289 11 12 13 14 15 11 H 0.000000 12 C 2.121343 0.000000 13 H 2.479612 1.088505 0.000000 14 C 3.496966 1.500862 2.194090 0.000000 15 H 4.053602 2.132785 2.612951 1.110501 0.000000 16 H 4.204163 2.149050 2.452130 1.107870 1.770881 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 -0.702684 -1.193666 0.310516 2 1 0 -1.252260 -2.105919 0.016742 3 1 0 -0.618782 -1.222513 1.413967 4 6 0 0.699738 -1.194350 -0.312595 5 1 0 1.247064 -2.109070 -0.022371 6 1 0 0.615798 -1.218500 -1.416182 7 6 0 1.490355 0.052271 0.115847 8 1 0 1.854963 -0.072517 1.157389 9 1 0 2.396329 0.154479 -0.513466 10 6 0 0.669047 1.306297 0.043173 11 1 0 1.240316 2.231967 0.082620 12 6 0 -0.665032 1.308068 -0.044487 13 1 0 -1.233477 2.235373 -0.087126 14 6 0 -1.490656 0.056558 -0.112714 15 1 0 -1.862038 -0.066458 -1.152020 16 1 0 -2.392525 0.162089 0.522007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7104873 4.5413123 2.5442392 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 146.4377275368 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 -0.000113 -0.000636 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618475529964E-02 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 -0.000005500 0.000034543 0.000018714 2 1 -0.000003187 0.000012197 0.000009074 3 1 0.000000786 0.000013933 0.000018093 4 6 -0.000027070 -0.000006779 -0.000012051 5 1 -0.000009783 0.000003212 -0.000006659 6 1 0.000009051 0.000010224 -0.000006879 7 6 0.000009892 -0.000011104 0.000030065 8 1 -0.000000894 0.000003578 -0.000022209 9 1 0.000009713 0.000008410 -0.000012505 10 6 -0.000020038 -0.000016708 -0.000012478 11 1 0.000006896 0.000006634 0.000015820 12 6 0.000003675 -0.000039870 0.000036601 13 1 -0.000010383 0.000004530 -0.000015819 14 6 0.000035852 -0.000010393 -0.000049906 15 1 0.000010152 0.000000595 -0.000002802 16 1 -0.000009164 -0.000013002 0.000012939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049906 RMS 0.000017389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051224 RMS 0.000010446 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -1.84D-06 DEPred=-1.67D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 3.2691D+00 8.7065D-02 Trust test= 1.10D+00 RLast= 2.90D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00112 0.00386 0.00762 0.01530 0.01710 Eigenvalues --- 0.02929 0.03275 0.03803 0.04534 0.04717 Eigenvalues --- 0.04972 0.05456 0.05740 0.07491 0.08030 Eigenvalues --- 0.08516 0.09360 0.09405 0.09538 0.11458 Eigenvalues --- 0.12123 0.15993 0.16018 0.18650 0.19169 Eigenvalues --- 0.21505 0.24424 0.27103 0.27745 0.27926 Eigenvalues --- 0.28116 0.28728 0.30323 0.30966 0.31528 Eigenvalues --- 0.32010 0.32954 0.34691 0.35391 0.39184 Eigenvalues --- 0.42473 0.64332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.81017710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09785 -0.03270 -0.02562 -0.02701 -0.01252 Iteration 1 RMS(Cart)= 0.00291938 RMS(Int)= 0.00002259 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00002220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08774 -0.00001 0.00000 -0.00007 -0.00007 2.08766 R2 2.09195 0.00002 -0.00010 0.00011 0.00001 2.09196 R3 2.90001 0.00000 -0.00007 0.00009 0.00002 2.90003 R4 2.90495 -0.00005 -0.00013 -0.00008 -0.00023 2.90472 R5 2.08770 -0.00001 -0.00001 -0.00003 -0.00004 2.08766 R6 2.09200 0.00001 -0.00006 0.00006 0.00000 2.09200 R7 2.90471 0.00000 0.00008 0.00002 0.00010 2.90481 R8 2.09864 -0.00002 -0.00002 -0.00007 -0.00008 2.09855 R9 2.09348 0.00002 0.00003 0.00006 0.00010 2.09358 R10 2.83611 -0.00001 0.00011 -0.00003 0.00009 2.83620 R11 2.05691 0.00001 0.00000 0.00004 0.00005 2.05696 R12 2.52648 -0.00001 0.00006 -0.00004 0.00003 2.52651 R13 2.05698 0.00001 -0.00004 0.00003 -0.00001 2.05696 R14 2.83622 -0.00003 0.00001 -0.00007 -0.00007 2.83615 R15 2.09854 0.00000 -0.00006 0.00001 -0.00005 2.09849 R16 2.09357 0.00001 0.00001 -0.00001 0.00000 2.09357 A1 1.85588 0.00000 0.00003 0.00007 0.00009 1.85597 A2 1.92438 0.00000 0.00022 0.00008 0.00033 1.92470 A3 1.92129 -0.00001 0.00020 -0.00002 0.00022 1.92151 A4 1.91289 0.00001 0.00027 -0.00005 0.00024 1.91313 A5 1.91185 0.00000 0.00025 -0.00019 0.00008 1.91192 A6 1.93586 0.00000 -0.00092 0.00010 -0.00090 1.93496 A7 1.92458 0.00000 0.00012 -0.00003 0.00011 1.92469 A8 1.91292 0.00000 0.00000 0.00007 0.00008 1.91300 A9 1.93532 0.00000 -0.00019 0.00004 -0.00020 1.93512 A10 1.85603 0.00000 -0.00004 0.00003 -0.00002 1.85601 A11 1.92139 0.00000 -0.00006 0.00009 0.00006 1.92145 A12 1.91193 0.00000 0.00017 -0.00019 -0.00001 1.91192 A13 1.91681 0.00000 -0.00003 0.00002 0.00001 1.91682 A14 1.91466 0.00001 -0.00009 0.00001 -0.00006 1.91459 A15 1.96350 -0.00002 0.00037 -0.00003 0.00029 1.96379 A16 1.84901 0.00000 -0.00001 0.00002 0.00000 1.84901 A17 1.89544 0.00001 -0.00001 0.00004 0.00004 1.89548 A18 1.92084 0.00000 -0.00025 -0.00006 -0.00029 1.92055 A19 2.00603 0.00000 -0.00014 -0.00007 -0.00019 2.00584 A20 2.15358 0.00000 0.00019 0.00010 0.00024 2.15382 A21 2.12346 0.00000 -0.00005 -0.00003 -0.00005 2.12341 A22 2.12327 0.00000 0.00008 0.00003 0.00014 2.12341 A23 2.15411 0.00001 -0.00029 0.00003 -0.00033 2.15378 A24 2.00569 -0.00001 0.00021 -0.00006 0.00018 2.00587 A25 1.96458 0.00000 -0.00082 -0.00009 -0.00102 1.96356 A26 1.91665 0.00000 0.00018 0.00000 0.00020 1.91685 A27 1.91454 -0.00001 0.00020 -0.00008 0.00015 1.91469 A28 1.89535 0.00000 0.00023 -0.00004 0.00022 1.89557 A29 1.92020 0.00000 0.00027 0.00010 0.00040 1.92060 A30 1.84887 0.00001 0.00000 0.00013 0.00012 1.84898 D1 -0.98391 0.00000 0.00183 0.00010 0.00192 -0.98199 D2 1.05359 0.00000 0.00185 0.00016 0.00200 1.05560 D3 -3.11662 0.00000 0.00194 -0.00001 0.00191 -3.11471 D4 1.05327 0.00001 0.00215 0.00021 0.00236 1.05563 D5 3.09077 0.00001 0.00217 0.00026 0.00244 3.09321 D6 -1.07944 0.00001 0.00226 0.00009 0.00235 -1.07709 D7 -3.11672 0.00002 0.00205 -0.00001 0.00203 -3.11469 D8 -1.07922 0.00002 0.00207 0.00005 0.00212 -1.07710 D9 1.03376 0.00002 0.00217 -0.00012 0.00202 1.03578 D10 -2.90197 -0.00001 -0.00520 -0.00025 -0.00545 -2.90741 D11 -0.78811 0.00000 -0.00534 -0.00036 -0.00571 -0.79382 D12 1.23705 0.00000 -0.00512 -0.00025 -0.00536 1.23169 D13 1.34645 -0.00001 -0.00550 -0.00022 -0.00572 1.34073 D14 -2.82288 0.00000 -0.00564 -0.00033 -0.00598 -2.82886 D15 -0.79772 0.00000 -0.00542 -0.00022 -0.00564 -0.80336 D16 -0.76736 -0.00002 -0.00541 -0.00009 -0.00549 -0.77285 D17 1.34650 -0.00001 -0.00555 -0.00020 -0.00576 1.34074 D18 -2.91153 -0.00001 -0.00533 -0.00009 -0.00541 -2.91694 D19 1.33932 0.00000 0.00253 0.00038 0.00291 1.34224 D20 -2.91837 0.00000 0.00245 0.00042 0.00287 -2.91550 D21 -0.77404 0.00000 0.00231 0.00034 0.00266 -0.77138 D22 -0.79524 0.00000 0.00254 0.00033 0.00288 -0.79237 D23 1.23025 0.00000 0.00246 0.00037 0.00284 1.23309 D24 -2.90861 0.00000 0.00233 0.00029 0.00262 -2.90599 D25 -2.83030 0.00000 0.00252 0.00036 0.00288 -2.82742 D26 -0.80481 0.00001 0.00244 0.00040 0.00284 -0.80197 D27 1.33952 0.00001 0.00231 0.00032 0.00262 1.34214 D28 -2.87621 -0.00001 -0.00371 -0.00035 -0.00407 -2.88028 D29 0.28130 -0.00001 -0.00364 -0.00020 -0.00385 0.27745 D30 1.28143 0.00000 -0.00391 -0.00039 -0.00430 1.27713 D31 -1.84425 0.00000 -0.00385 -0.00024 -0.00408 -1.84832 D32 -0.73536 0.00000 -0.00375 -0.00040 -0.00416 -0.73951 D33 2.42215 0.00000 -0.00369 -0.00024 -0.00394 2.41822 D34 3.13239 0.00001 0.00024 0.00018 0.00042 3.13280 D35 -0.02603 0.00000 0.00016 -0.00005 0.00009 -0.02594 D36 0.00775 0.00001 0.00031 0.00035 0.00066 0.00841 D37 3.13252 0.00000 0.00023 0.00011 0.00033 3.13285 D38 0.27431 0.00001 0.00454 0.00019 0.00471 0.27902 D39 -1.85167 0.00001 0.00469 0.00027 0.00497 -1.84671 D40 2.41530 0.00000 0.00441 0.00008 0.00448 2.41978 D41 -2.88308 0.00001 0.00445 -0.00004 0.00441 -2.87867 D42 1.27412 0.00000 0.00461 0.00005 0.00467 1.27879 D43 -0.74209 -0.00001 0.00433 -0.00014 0.00418 -0.73790 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011005 0.001800 NO RMS Displacement 0.002920 0.001200 NO Predicted change in Energy=-2.917409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730733 -1.208608 0.257361 2 1 0 -1.289577 -2.095251 -0.091947 3 1 0 -0.656783 -1.300815 1.358052 4 6 0 0.676791 -1.192246 -0.353948 5 1 0 1.209396 -2.129869 -0.113836 6 1 0 0.601977 -1.150388 -1.457662 7 6 0 1.480193 0.016139 0.153217 8 1 0 1.836715 -0.175788 1.187276 9 1 0 2.391313 0.144393 -0.463868 10 6 0 0.675439 1.282996 0.151629 11 1 0 1.258072 2.196714 0.253996 12 6 0 -0.657616 1.308097 0.052486 13 1 0 -1.213782 2.243729 0.062360 14 6 0 -1.498111 0.074181 -0.100818 15 1 0 -1.856819 0.017908 -1.150254 16 1 0 -2.407085 0.153457 0.527560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104744 0.000000 3 H 1.107019 1.770326 0.000000 4 C 1.534630 2.179602 2.172821 0.000000 5 H 2.179589 2.499309 2.517223 1.104744 0.000000 6 H 2.172742 2.517126 3.087936 1.107038 1.770370 7 C 2.529633 3.491375 2.784360 1.537162 2.179449 8 H 2.919460 3.885158 2.740873 2.180364 2.429991 9 H 3.478211 4.324729 3.833915 2.176757 2.586835 10 C 2.862969 3.915759 3.147435 2.526348 3.464568 11 H 3.943548 5.003115 4.137428 3.491781 4.342463 12 C 2.526089 3.464536 2.917348 2.863135 3.915738 13 H 3.491417 4.342384 3.814820 3.943793 5.003119 14 C 1.537111 2.179450 2.174108 2.529448 3.491218 15 H 2.180319 2.430477 3.077452 2.918519 3.884429 16 H 2.176784 2.586368 2.422433 3.478256 4.324801 6 7 8 9 10 6 H 0.000000 7 C 2.174162 0.000000 8 H 3.077357 1.110506 0.000000 9 H 2.421943 1.107873 1.770980 0.000000 10 C 2.918316 1.500852 2.132881 2.149297 0.000000 11 H 3.816192 2.194174 2.614308 2.451853 1.088495 12 C 3.148216 2.499905 3.116304 3.304057 1.336972 13 H 4.138536 3.496843 4.052781 4.204859 2.121352 14 C 2.784055 2.989681 3.583676 3.906962 2.499856 15 H 2.739543 3.582553 4.375358 4.305084 3.115714 16 H 3.833480 3.907674 4.307374 4.899758 3.304411 11 12 13 14 15 11 H 0.000000 12 C 2.121345 0.000000 13 H 2.479718 1.088497 0.000000 14 C 3.496796 1.500827 2.194176 0.000000 15 H 4.052365 2.132899 2.614996 1.110475 0.000000 16 H 4.205129 2.149309 2.451452 1.107871 1.770939 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 -0.700933 -1.193620 0.312464 2 1 0 -1.249466 -2.107610 0.022305 3 1 0 -0.616192 -1.218368 1.415957 4 6 0 0.700902 -1.193841 -0.311993 5 1 0 1.249467 -2.107570 -0.021071 6 1 0 0.616022 -1.219538 -1.415473 7 6 0 1.490511 0.054287 0.114107 8 1 0 1.858699 -0.069939 1.154410 9 1 0 2.394298 0.158263 -0.518142 10 6 0 0.666972 1.307059 0.044076 11 1 0 1.236771 2.233558 0.085901 12 6 0 -0.667109 1.306991 -0.043799 13 1 0 -1.237061 2.233434 -0.084854 14 6 0 -1.490394 0.054138 -0.114809 15 1 0 -1.857199 -0.070317 -1.155539 16 1 0 -2.395033 0.158004 0.516235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113459 4.5414895 2.5449353 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 146.4431603788 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 -0.000040 -0.000692 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618505829010E-02 A.U. after 9 cycles NFock= 8 Conv=0.49D-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 0.000004108 -0.000027304 -0.000027557 2 1 0.000004593 0.000000971 -0.000001024 3 1 0.000004204 0.000000321 0.000010906 4 6 0.000003992 -0.000011069 0.000023949 5 1 -0.000003808 0.000002525 -0.000002232 6 1 0.000004639 0.000001274 -0.000002018 7 6 0.000004787 0.000004054 0.000002977 8 1 -0.000001910 0.000001289 -0.000009115 9 1 0.000000049 0.000002783 -0.000000622 10 6 -0.000009455 -0.000011717 0.000003139 11 1 0.000003689 0.000002912 0.000000454 12 6 0.000013609 0.000015357 -0.000009304 13 1 -0.000000805 0.000003207 -0.000002187 14 6 -0.000024446 0.000013801 0.000015668 15 1 -0.000003895 0.000002688 -0.000006456 16 1 0.000000649 -0.000001092 0.000003423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027557 RMS 0.000009666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029721 RMS 0.000004915 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -3.03D-07 DEPred=-2.92D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.50D-02 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00121 0.00322 0.00731 0.01530 0.01713 Eigenvalues --- 0.02925 0.03279 0.03809 0.04489 0.04717 Eigenvalues --- 0.04978 0.05451 0.05737 0.07467 0.08037 Eigenvalues --- 0.08511 0.09373 0.09398 0.09542 0.11455 Eigenvalues --- 0.12120 0.15996 0.16018 0.18632 0.19152 Eigenvalues --- 0.21504 0.24363 0.27370 0.27746 0.27920 Eigenvalues --- 0.28220 0.28926 0.30292 0.30984 0.31538 Eigenvalues --- 0.32013 0.32981 0.34710 0.35392 0.39187 Eigenvalues --- 0.42394 0.64437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.80882720D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01597 0.02942 -0.07143 0.01041 0.01562 Iteration 1 RMS(Cart)= 0.00073914 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08766 0.00000 0.00000 -0.00001 0.00000 2.08766 R2 2.09196 0.00001 0.00002 0.00003 0.00005 2.09201 R3 2.90003 0.00000 0.00001 -0.00003 -0.00002 2.90001 R4 2.90472 0.00003 0.00008 0.00002 0.00011 2.90483 R5 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R6 2.09200 0.00000 0.00000 0.00001 0.00002 2.09201 R7 2.90481 0.00000 0.00000 -0.00002 -0.00002 2.90480 R8 2.09855 -0.00001 -0.00002 -0.00002 -0.00004 2.09852 R9 2.09358 0.00000 0.00000 0.00000 0.00000 2.09357 R10 2.83620 0.00000 -0.00004 0.00001 -0.00003 2.83617 R11 2.05696 0.00000 -0.00001 0.00002 0.00001 2.05696 R12 2.52651 0.00000 -0.00003 0.00001 -0.00002 2.52649 R13 2.05696 0.00000 0.00000 0.00001 0.00002 2.05698 R14 2.83615 0.00001 -0.00001 0.00003 0.00003 2.83618 R15 2.09849 0.00001 0.00000 0.00002 0.00001 2.09851 R16 2.09357 0.00000 0.00002 0.00000 0.00002 2.09360 A1 1.85597 0.00000 0.00000 0.00001 0.00001 1.85599 A2 1.92470 0.00000 -0.00008 0.00000 -0.00009 1.92462 A3 1.92151 0.00000 -0.00005 0.00001 -0.00005 1.92146 A4 1.91313 -0.00001 -0.00009 -0.00003 -0.00012 1.91301 A5 1.91192 0.00000 -0.00006 -0.00001 -0.00008 1.91184 A6 1.93496 0.00000 0.00027 0.00002 0.00031 1.93527 A7 1.92469 0.00000 -0.00005 0.00000 -0.00006 1.92463 A8 1.91300 0.00000 -0.00002 0.00003 0.00001 1.91301 A9 1.93512 0.00000 0.00010 0.00000 0.00012 1.93524 A10 1.85601 0.00000 0.00003 -0.00002 0.00000 1.85602 A11 1.92145 0.00000 0.00000 0.00001 0.00001 1.92145 A12 1.91192 -0.00001 -0.00006 -0.00002 -0.00008 1.91184 A13 1.91682 0.00000 0.00002 0.00000 0.00002 1.91683 A14 1.91459 0.00000 -0.00001 0.00001 0.00000 1.91460 A15 1.96379 0.00000 -0.00007 -0.00001 -0.00006 1.96373 A16 1.84901 0.00000 0.00001 0.00000 0.00001 1.84902 A17 1.89548 0.00000 0.00004 0.00001 0.00004 1.89553 A18 1.92055 0.00000 0.00001 -0.00001 -0.00001 1.92054 A19 2.00584 -0.00001 0.00003 -0.00002 0.00000 2.00584 A20 2.15382 0.00001 -0.00004 0.00002 0.00000 2.15382 A21 2.12341 0.00000 0.00001 0.00000 0.00000 2.12341 A22 2.12341 0.00000 -0.00003 0.00001 -0.00003 2.12338 A23 2.15378 0.00000 0.00008 -0.00001 0.00009 2.15387 A24 2.00587 0.00000 -0.00005 0.00001 -0.00006 2.00581 A25 1.96356 0.00000 0.00023 -0.00002 0.00024 1.96380 A26 1.91685 0.00000 -0.00004 0.00002 -0.00003 1.91682 A27 1.91469 0.00000 -0.00006 -0.00003 -0.00010 1.91459 A28 1.89557 0.00000 -0.00002 -0.00001 -0.00004 1.89553 A29 1.92060 0.00000 -0.00013 0.00004 -0.00010 1.92049 A30 1.84898 0.00000 0.00001 0.00000 0.00002 1.84900 D1 -0.98199 0.00000 -0.00062 0.00006 -0.00055 -0.98254 D2 1.05560 0.00000 -0.00063 0.00005 -0.00058 1.05502 D3 -3.11471 0.00000 -0.00065 0.00005 -0.00060 -3.11530 D4 1.05563 0.00000 -0.00072 0.00007 -0.00066 1.05497 D5 3.09321 0.00000 -0.00073 0.00005 -0.00068 3.09253 D6 -1.07709 0.00000 -0.00075 0.00005 -0.00070 -1.07779 D7 -3.11469 0.00000 -0.00068 0.00004 -0.00064 -3.11532 D8 -1.07710 0.00000 -0.00069 0.00003 -0.00066 -1.07776 D9 1.03578 -0.00001 -0.00072 0.00002 -0.00068 1.03510 D10 -2.90741 0.00000 0.00149 -0.00001 0.00148 -2.90594 D11 -0.79382 0.00000 0.00159 -0.00002 0.00157 -0.79225 D12 1.23169 0.00000 0.00154 -0.00002 0.00152 1.23320 D13 1.34073 0.00000 0.00156 -0.00002 0.00154 1.34227 D14 -2.82886 0.00000 0.00166 -0.00003 0.00163 -2.82723 D15 -0.80336 0.00000 0.00161 -0.00004 0.00158 -0.80178 D16 -0.77285 0.00001 0.00153 0.00001 0.00154 -0.77131 D17 1.34074 0.00000 0.00163 0.00000 0.00163 1.34238 D18 -2.91694 0.00000 0.00159 0.00000 0.00158 -2.91536 D19 1.34224 0.00000 -0.00042 0.00003 -0.00039 1.34184 D20 -2.91550 0.00000 -0.00040 0.00003 -0.00037 -2.91586 D21 -0.77138 0.00000 -0.00044 0.00002 -0.00042 -0.77180 D22 -0.79237 0.00000 -0.00043 0.00002 -0.00040 -0.79277 D23 1.23309 0.00000 -0.00040 0.00002 -0.00038 1.23271 D24 -2.90599 0.00000 -0.00044 0.00002 -0.00043 -2.90642 D25 -2.82742 0.00000 -0.00042 0.00006 -0.00036 -2.82779 D26 -0.80197 0.00000 -0.00040 0.00006 -0.00034 -0.80231 D27 1.34214 0.00000 -0.00044 0.00005 -0.00039 1.34175 D28 -2.88028 0.00000 0.00078 0.00000 0.00079 -2.87949 D29 0.27745 0.00000 0.00076 -0.00010 0.00066 0.27812 D30 1.27713 0.00000 0.00077 0.00000 0.00078 1.27791 D31 -1.84832 0.00000 0.00075 -0.00009 0.00065 -1.84767 D32 -0.73951 0.00000 0.00073 0.00001 0.00074 -0.73877 D33 2.41822 0.00000 0.00071 -0.00009 0.00062 2.41884 D34 3.13280 0.00000 0.00013 0.00003 0.00016 3.13296 D35 -0.02594 0.00000 0.00014 0.00013 0.00027 -0.02567 D36 0.00841 0.00000 0.00010 -0.00007 0.00003 0.00844 D37 3.13285 0.00000 0.00011 0.00003 0.00014 3.13299 D38 0.27902 -0.00001 -0.00132 -0.00009 -0.00141 0.27761 D39 -1.84671 0.00000 -0.00141 -0.00010 -0.00151 -1.84821 D40 2.41978 0.00000 -0.00134 -0.00011 -0.00144 2.41834 D41 -2.87867 0.00000 -0.00131 0.00000 -0.00130 -2.87997 D42 1.27879 0.00000 -0.00140 0.00000 -0.00140 1.27739 D43 -0.73790 0.00000 -0.00133 -0.00002 -0.00134 -0.73925 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-2.317217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730746 -1.208801 0.256928 2 1 0 -1.289500 -2.095174 -0.093200 3 1 0 -0.657031 -1.301859 1.357588 4 6 0 0.676969 -1.192195 -0.353907 5 1 0 1.209540 -2.129814 -0.113736 6 1 0 0.602523 -1.150197 -1.457649 7 6 0 1.480189 0.016173 0.153562 8 1 0 1.836099 -0.175635 1.187834 9 1 0 2.391665 0.144277 -0.463027 10 6 0 0.675506 1.283053 0.151280 11 1 0 1.258191 2.196805 0.253083 12 6 0 -0.657534 1.308169 0.052061 13 1 0 -1.213620 2.243867 0.061282 14 6 0 -1.498229 0.074256 -0.100313 15 1 0 -1.858178 0.018092 -1.149338 16 1 0 -2.406453 0.153629 0.529156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104741 0.000000 3 H 1.107044 1.770354 0.000000 4 C 1.534620 2.179528 2.172740 0.000000 5 H 2.179534 2.499364 2.516822 1.104737 0.000000 6 H 2.172744 2.516834 3.087886 1.107046 1.770373 7 C 2.529720 3.491398 2.784708 1.537153 2.179440 8 H 2.919368 3.885235 2.740966 2.180353 2.430119 9 H 3.478306 4.324684 3.834123 2.176751 2.586681 10 C 2.863222 3.915793 3.148429 2.526275 3.464547 11 H 3.943861 5.003172 4.138679 3.491644 4.342414 12 C 2.526355 3.464567 2.918330 2.863133 3.915761 13 H 3.491756 4.342453 3.816068 3.943759 5.003141 14 C 1.537168 2.179460 2.174117 2.529762 3.491435 15 H 2.180356 2.429962 3.077289 2.919671 3.885469 16 H 2.176768 2.586896 2.421823 3.478296 4.324677 6 7 8 9 10 6 H 0.000000 7 C 2.174101 0.000000 8 H 3.077346 1.110487 0.000000 9 H 2.421975 1.107872 1.770971 0.000000 10 C 2.917993 1.500835 2.132882 2.149276 0.000000 11 H 3.815616 2.194161 2.614614 2.451621 1.088499 12 C 3.148100 2.499883 3.116064 3.304175 1.336963 13 H 4.138260 3.496819 4.052640 4.204909 2.121335 14 C 2.784745 2.989782 3.583226 3.907395 2.499922 15 H 2.741351 3.583608 4.375795 4.306752 3.116294 16 H 3.834227 3.907167 4.305986 4.899638 3.304067 11 12 13 14 15 11 H 0.000000 12 C 2.121341 0.000000 13 H 2.479688 1.088507 0.000000 14 C 3.496849 1.500842 2.194157 0.000000 15 H 4.052818 2.132887 2.614408 1.110482 0.000000 16 H 4.204807 2.149256 2.451703 1.107883 1.770966 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 -0.701146 -1.193782 0.311926 2 1 0 -1.249736 -2.107432 0.020814 3 1 0 -0.616628 -1.219542 1.415438 4 6 0 0.700881 -1.193858 -0.312078 5 1 0 1.249274 -2.107700 -0.021216 6 1 0 0.616359 -1.219257 -1.415601 7 6 0 1.490498 0.054095 0.114488 8 1 0 1.858057 -0.070198 1.154984 9 1 0 2.394661 0.157903 -0.517249 10 6 0 0.667210 1.306981 0.043926 11 1 0 1.237195 2.233390 0.085304 12 6 0 -0.666857 1.307136 -0.044022 13 1 0 -1.236596 2.233697 -0.085614 14 6 0 -1.490521 0.054471 -0.114263 15 1 0 -1.858586 -0.069679 -1.154593 16 1 0 -2.394386 0.158564 0.517873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111329 4.5413039 2.5446866 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 146.4411017402 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000005 0.000072 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618508306130E-02 A.U. after 8 cycles NFock= 7 Conv=0.58D-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 0.000000808 0.000005327 -0.000000896 2 1 -0.000000346 0.000001359 0.000001029 3 1 0.000000070 0.000001941 0.000001772 4 6 -0.000005528 0.000001530 0.000000745 5 1 -0.000000362 -0.000001559 -0.000001866 6 1 0.000000420 0.000000039 -0.000001055 7 6 0.000000308 -0.000001178 0.000002912 8 1 0.000000745 0.000000520 -0.000000403 9 1 0.000001820 0.000000526 -0.000000708 10 6 -0.000006771 -0.000004167 -0.000002503 11 1 0.000001935 0.000003073 0.000000643 12 6 0.000001988 -0.000004003 0.000004394 13 1 -0.000001218 0.000000319 -0.000000970 14 6 0.000003748 -0.000002921 -0.000000809 15 1 0.000000634 0.000000603 -0.000001174 16 1 0.000001749 -0.000001408 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007827 RMS 0.000001437 Search for a local minimum. Step number 23 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 17 18 19 20 21 22 23 DE= -2.48D-08 DEPred=-2.32D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.50D-03 DXMaxT set to 1.94D+00 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00121 0.00313 0.00715 0.01524 0.01716 Eigenvalues --- 0.02911 0.03284 0.03810 0.04400 0.04724 Eigenvalues --- 0.04947 0.05420 0.05740 0.07446 0.08042 Eigenvalues --- 0.08537 0.09319 0.09394 0.09547 0.11417 Eigenvalues --- 0.12121 0.15997 0.16013 0.18602 0.19117 Eigenvalues --- 0.21459 0.24351 0.26980 0.27747 0.27905 Eigenvalues --- 0.28300 0.29192 0.30327 0.31025 0.31573 Eigenvalues --- 0.31957 0.33032 0.34693 0.35397 0.39172 Eigenvalues --- 0.42444 0.64579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.74236424D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97297 0.10952 -0.09026 0.00256 0.00520 Iteration 1 RMS(Cart)= 0.00018257 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08766 0.00000 -0.00001 0.00000 -0.00001 2.08765 R2 2.09201 0.00000 0.00001 0.00000 0.00001 2.09202 R3 2.90001 0.00000 0.00000 -0.00001 -0.00001 2.90000 R4 2.90483 -0.00001 -0.00002 0.00000 -0.00002 2.90481 R5 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R6 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 R7 2.90480 0.00000 0.00000 0.00001 0.00001 2.90481 R8 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 R9 2.09357 0.00000 0.00001 0.00000 0.00001 2.09358 R10 2.83617 0.00000 0.00001 0.00000 0.00001 2.83618 R11 2.05696 0.00000 0.00001 0.00001 0.00001 2.05698 R12 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R13 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R14 2.83618 0.00000 -0.00001 0.00000 -0.00001 2.83617 R15 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R16 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 A1 1.85599 0.00000 0.00001 0.00000 0.00001 1.85599 A2 1.92462 0.00000 0.00002 0.00001 0.00003 1.92464 A3 1.92146 0.00000 0.00001 0.00000 0.00002 1.92148 A4 1.91301 0.00000 0.00002 0.00000 0.00001 1.91302 A5 1.91184 0.00000 0.00000 -0.00001 0.00000 1.91184 A6 1.93527 0.00000 -0.00006 0.00000 -0.00006 1.93521 A7 1.92463 0.00000 0.00001 0.00001 0.00001 1.92464 A8 1.91301 0.00000 0.00001 0.00000 0.00001 1.91302 A9 1.93524 0.00000 -0.00002 -0.00001 -0.00002 1.93521 A10 1.85602 0.00000 -0.00001 -0.00001 -0.00002 1.85600 A11 1.92145 0.00000 0.00001 0.00001 0.00002 1.92147 A12 1.91184 0.00000 0.00000 0.00000 0.00000 1.91183 A13 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A14 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A15 1.96373 0.00000 0.00002 -0.00001 0.00000 1.96374 A16 1.84902 0.00000 0.00000 0.00000 -0.00001 1.84901 A17 1.89553 0.00000 -0.00001 0.00001 0.00000 1.89553 A18 1.92054 0.00000 -0.00001 0.00000 -0.00001 1.92053 A19 2.00584 0.00000 -0.00001 0.00000 -0.00001 2.00583 A20 2.15382 0.00000 0.00002 0.00000 0.00002 2.15384 A21 2.12341 0.00000 0.00000 0.00000 -0.00001 2.12340 A22 2.12338 0.00000 0.00001 0.00000 0.00001 2.12340 A23 2.15387 0.00000 -0.00002 0.00000 -0.00002 2.15385 A24 2.00581 0.00000 0.00001 0.00000 0.00001 2.00583 A25 1.96380 0.00000 -0.00007 0.00000 -0.00007 1.96374 A26 1.91682 0.00000 0.00001 0.00001 0.00002 1.91684 A27 1.91459 0.00000 0.00001 0.00000 0.00001 1.91460 A28 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A29 1.92049 0.00000 0.00004 -0.00001 0.00003 1.92053 A30 1.84900 0.00000 0.00001 0.00000 0.00001 1.84901 D1 -0.98254 0.00000 0.00014 0.00004 0.00018 -0.98236 D2 1.05502 0.00000 0.00014 0.00004 0.00017 1.05519 D3 -3.11530 0.00000 0.00013 0.00003 0.00016 -3.11514 D4 1.05497 0.00000 0.00017 0.00005 0.00021 1.05519 D5 3.09253 0.00000 0.00017 0.00004 0.00021 3.09274 D6 -1.07779 0.00000 0.00016 0.00003 0.00019 -1.07760 D7 -3.11532 0.00000 0.00014 0.00004 0.00018 -3.11514 D8 -1.07776 0.00000 0.00014 0.00003 0.00017 -1.07759 D9 1.03510 0.00000 0.00013 0.00002 0.00016 1.03526 D10 -2.90594 0.00000 -0.00037 0.00000 -0.00037 -2.90631 D11 -0.79225 0.00000 -0.00041 0.00001 -0.00040 -0.79265 D12 1.23320 0.00000 -0.00039 0.00001 -0.00038 1.23283 D13 1.34227 0.00000 -0.00039 0.00000 -0.00039 1.34187 D14 -2.82723 0.00000 -0.00042 0.00001 -0.00042 -2.82765 D15 -0.80178 0.00000 -0.00040 0.00001 -0.00039 -0.80218 D16 -0.77131 0.00000 -0.00037 0.00001 -0.00036 -0.77168 D17 1.34238 0.00000 -0.00041 0.00002 -0.00039 1.34198 D18 -2.91536 0.00000 -0.00039 0.00002 -0.00037 -2.91573 D19 1.34184 0.00000 0.00017 -0.00003 0.00014 1.34198 D20 -2.91586 0.00000 0.00017 -0.00003 0.00014 -2.91573 D21 -0.77180 0.00000 0.00017 -0.00004 0.00013 -0.77167 D22 -0.79277 0.00000 0.00017 -0.00005 0.00012 -0.79265 D23 1.23271 0.00000 0.00016 -0.00004 0.00012 1.23283 D24 -2.90642 0.00000 0.00016 -0.00005 0.00011 -2.90631 D25 -2.82779 0.00000 0.00017 -0.00004 0.00013 -2.82766 D26 -0.80231 0.00000 0.00017 -0.00004 0.00013 -0.80218 D27 1.34175 0.00000 0.00017 -0.00005 0.00012 1.34187 D28 -2.87949 0.00000 -0.00024 0.00003 -0.00021 -2.87970 D29 0.27812 0.00000 -0.00022 0.00003 -0.00019 0.27793 D30 1.27791 0.00000 -0.00024 0.00002 -0.00022 1.27769 D31 -1.84767 0.00000 -0.00022 0.00002 -0.00020 -1.84787 D32 -0.73877 0.00000 -0.00023 0.00002 -0.00021 -0.73898 D33 2.41884 0.00000 -0.00021 0.00002 -0.00019 2.41865 D34 3.13296 0.00000 -0.00001 0.00001 0.00000 3.13297 D35 -0.02567 0.00000 -0.00005 0.00001 -0.00004 -0.02571 D36 0.00844 0.00000 0.00001 0.00001 0.00002 0.00846 D37 3.13299 0.00000 -0.00003 0.00000 -0.00002 3.13297 D38 0.27761 0.00000 0.00035 -0.00003 0.00032 0.27793 D39 -1.84821 0.00000 0.00038 -0.00004 0.00034 -1.84787 D40 2.41834 0.00000 0.00034 -0.00003 0.00031 2.41865 D41 -2.87997 0.00000 0.00031 -0.00003 0.00028 -2.87970 D42 1.27739 0.00000 0.00034 -0.00004 0.00030 1.27768 D43 -0.73925 0.00000 0.00031 -0.00004 0.00027 -0.73898 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-2.492963D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 -DE/DX = 0.0 ! ! R2 R(1,3) 1.107 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3401 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2724 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6072 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5405 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8829 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2732 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6074 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8809 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3419 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0911 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5401 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.8263 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.6982 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.5136 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9408 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6056 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.039 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9262 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4051 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6622 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6609 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.4078 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9247 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5177 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8258 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.6978 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6057 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0363 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9399 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.2953 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4482 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -178.4937 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4455 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.189 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.7529 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.4948 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7513 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 59.3068 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -166.4979 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -45.3924 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 70.6573 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 76.9061 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -161.9884 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -45.9387 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.193 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 76.9125 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -167.0378 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 76.882 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -167.0667 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -44.221 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -45.4224 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 70.6289 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -166.5254 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -162.0202 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -45.9689 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 76.8768 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -164.9828 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 15.9349 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 73.2186 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -105.8637 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -42.3285 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 138.5892 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.5056 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -1.4707 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.4834 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.5071 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 15.9059 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -105.8948 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 138.5606 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -165.0104 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 73.1889 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -42.3557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730746 -1.208801 0.256928 2 1 0 -1.289500 -2.095174 -0.093200 3 1 0 -0.657031 -1.301859 1.357588 4 6 0 0.676969 -1.192195 -0.353907 5 1 0 1.209540 -2.129814 -0.113736 6 1 0 0.602523 -1.150197 -1.457649 7 6 0 1.480189 0.016173 0.153562 8 1 0 1.836099 -0.175635 1.187834 9 1 0 2.391665 0.144277 -0.463027 10 6 0 0.675506 1.283053 0.151280 11 1 0 1.258191 2.196805 0.253083 12 6 0 -0.657534 1.308169 0.052061 13 1 0 -1.213620 2.243867 0.061282 14 6 0 -1.498229 0.074256 -0.100313 15 1 0 -1.858178 0.018092 -1.149338 16 1 0 -2.406453 0.153629 0.529156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104741 0.000000 3 H 1.107044 1.770354 0.000000 4 C 1.534620 2.179528 2.172740 0.000000 5 H 2.179534 2.499364 2.516822 1.104737 0.000000 6 H 2.172744 2.516834 3.087886 1.107046 1.770373 7 C 2.529720 3.491398 2.784708 1.537153 2.179440 8 H 2.919368 3.885235 2.740966 2.180353 2.430119 9 H 3.478306 4.324684 3.834123 2.176751 2.586681 10 C 2.863222 3.915793 3.148429 2.526275 3.464547 11 H 3.943861 5.003172 4.138679 3.491644 4.342414 12 C 2.526355 3.464567 2.918330 2.863133 3.915761 13 H 3.491756 4.342453 3.816068 3.943759 5.003141 14 C 1.537168 2.179460 2.174117 2.529762 3.491435 15 H 2.180356 2.429962 3.077289 2.919671 3.885469 16 H 2.176768 2.586896 2.421823 3.478296 4.324677 6 7 8 9 10 6 H 0.000000 7 C 2.174101 0.000000 8 H 3.077346 1.110487 0.000000 9 H 2.421975 1.107872 1.770971 0.000000 10 C 2.917993 1.500835 2.132882 2.149276 0.000000 11 H 3.815616 2.194161 2.614614 2.451621 1.088499 12 C 3.148100 2.499883 3.116064 3.304175 1.336963 13 H 4.138260 3.496819 4.052640 4.204909 2.121335 14 C 2.784745 2.989782 3.583226 3.907395 2.499922 15 H 2.741351 3.583608 4.375795 4.306752 3.116294 16 H 3.834227 3.907167 4.305986 4.899638 3.304067 11 12 13 14 15 11 H 0.000000 12 C 2.121341 0.000000 13 H 2.479688 1.088507 0.000000 14 C 3.496849 1.500842 2.194157 0.000000 15 H 4.052818 2.132887 2.614408 1.110482 0.000000 16 H 4.204807 2.149256 2.451703 1.107883 1.770966 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 -0.701146 -1.193782 0.311926 2 1 0 -1.249736 -2.107432 0.020814 3 1 0 -0.616628 -1.219542 1.415438 4 6 0 0.700881 -1.193858 -0.312078 5 1 0 1.249274 -2.107700 -0.021216 6 1 0 0.616359 -1.219257 -1.415601 7 6 0 1.490498 0.054095 0.114488 8 1 0 1.858057 -0.070198 1.154984 9 1 0 2.394661 0.157903 -0.517249 10 6 0 0.667210 1.306981 0.043926 11 1 0 1.237195 2.233390 0.085304 12 6 0 -0.666857 1.307136 -0.044022 13 1 0 -1.236596 2.233697 -0.085614 14 6 0 -1.490521 0.054471 -0.114263 15 1 0 -1.858586 -0.069679 -1.154593 16 1 0 -2.394386 0.158564 0.517873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111329 4.5413039 2.5446866 ********************************************************************** 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 -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.37250 0.22647 -0.36346 -0.20707 0.36621 2 1PX 0.04602 -0.15029 -0.06394 -0.15558 -0.16482 3 1PY 0.07605 0.07422 0.06412 0.15984 -0.05113 4 1PZ -0.04218 -0.00835 0.02666 -0.00492 0.11790 5 2 H 1S 0.13758 0.11152 -0.18051 -0.12501 0.22125 6 3 H 1S 0.15402 0.08948 -0.15306 -0.10278 0.22760 7 4 C 1S 0.37252 -0.22641 -0.36347 -0.20708 -0.36621 8 1PX -0.04599 -0.15031 0.06394 0.15562 -0.16481 9 1PY 0.07606 -0.07419 0.06411 0.15980 0.05114 10 1PZ 0.04220 -0.00837 -0.02667 0.00500 0.11790 11 5 H 1S 0.13759 -0.11149 -0.18052 -0.12500 -0.22125 12 6 H 1S 0.15403 -0.08946 -0.15305 -0.10280 -0.22758 13 7 C 1S 0.35177 -0.47037 0.01434 0.37329 0.06234 14 1PX -0.09827 -0.01246 -0.01791 0.14533 0.01424 15 1PY -0.01018 -0.00211 0.18625 0.02900 0.26156 16 1PZ -0.01706 0.01386 0.01430 0.02722 0.08790 17 8 H 1S 0.13934 -0.20669 -0.00151 0.20596 0.06218 18 9 H 1S 0.12828 -0.22265 0.00405 0.22803 0.01977 19 10 C 1S 0.33878 -0.20507 0.45366 -0.18040 0.25647 20 1PX -0.06330 -0.16362 -0.13820 0.22761 0.18872 21 1PY -0.09560 0.08124 0.05785 -0.17472 0.01224 22 1PZ -0.00419 -0.00985 -0.00669 0.01887 0.04220 23 11 H 1S 0.10639 -0.10336 0.19805 -0.09725 0.18345 24 12 C 1S 0.33877 0.20505 0.45368 -0.18041 -0.25645 25 1PX 0.06328 -0.16366 0.13820 -0.22765 0.18874 26 1PY -0.09561 -0.08121 0.05781 -0.17466 -0.01226 27 1PZ 0.00421 -0.00983 0.00669 -0.01881 0.04219 28 13 H 1S 0.10638 0.10336 0.19806 -0.09726 -0.18344 29 14 C 1S 0.35174 0.47040 0.01438 0.37327 -0.06236 30 1PX 0.09826 -0.01246 0.01796 -0.14533 0.01419 31 1PY -0.01020 0.00210 0.18625 0.02904 -0.26158 32 1PZ 0.01703 0.01384 -0.01430 -0.02715 0.08788 33 15 H 1S 0.13931 0.20672 -0.00149 0.20596 -0.06218 34 16 H 1S 0.12827 0.22266 0.00407 0.22802 -0.01978 6 7 8 9 10 O O O O O Eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 1 1 C 1S 0.13326 0.01384 -0.12672 -0.00858 -0.04562 2 1PX 0.06075 -0.12894 0.14897 0.20591 -0.30956 3 1PY -0.05477 -0.26607 0.16444 -0.14190 -0.02817 4 1PZ 0.29148 0.03625 0.23911 -0.26217 -0.05547 5 2 H 1S 0.02317 0.19008 -0.25648 0.05746 0.11949 6 3 H 1S 0.25368 0.03057 0.11177 -0.17185 -0.07835 7 4 C 1S -0.13327 0.01383 0.12673 -0.00846 -0.04560 8 1PX 0.06071 0.12891 0.14901 -0.20588 0.30956 9 1PY 0.05468 -0.26609 -0.16446 -0.14206 -0.02829 10 1PZ 0.29153 -0.03625 0.23888 0.26221 0.05547 11 5 H 1S -0.02319 0.19010 0.25643 0.05763 0.11952 12 6 H 1S -0.25371 0.03051 -0.11165 -0.17186 -0.07834 13 7 C 1S 0.16409 0.00408 -0.11729 0.00852 0.02498 14 1PX 0.11773 0.31393 -0.20614 -0.04382 0.11086 15 1PY -0.16419 -0.00027 -0.06490 0.06027 -0.30172 16 1PZ 0.19089 0.01226 0.25299 0.44375 0.10589 17 8 H 1S 0.22968 0.08176 0.06678 0.28341 0.13602 18 9 H 1S 0.05866 0.16970 -0.28150 -0.20109 0.01248 19 10 C 1S -0.25451 0.01572 0.14196 0.00076 -0.00381 20 1PX -0.17418 0.18385 0.06962 0.06682 -0.46460 21 1PY -0.09998 0.36178 0.11031 -0.01711 0.04204 22 1PZ 0.06531 0.01099 0.15672 0.08711 -0.01314 23 11 H 1S -0.23658 0.27344 0.17102 0.01776 -0.16171 24 12 C 1S 0.25452 0.01574 -0.14197 0.00062 -0.00383 25 1PX -0.17409 -0.18376 0.06967 -0.06676 0.46462 26 1PY 0.10003 0.36183 -0.11023 -0.01722 0.04193 27 1PZ 0.06528 -0.01106 0.15683 -0.08694 0.01309 28 13 H 1S 0.23655 0.27345 -0.17102 0.01760 -0.16171 29 14 C 1S -0.16411 0.00406 0.11727 0.00861 0.02499 30 1PX 0.11785 -0.31389 -0.20613 0.04353 -0.11100 31 1PY 0.16413 -0.00015 0.06491 0.06029 -0.30171 32 1PZ 0.19078 -0.01225 0.25341 -0.44356 -0.10590 33 15 H 1S -0.22965 0.08182 -0.06696 0.28335 0.13607 34 16 H 1S -0.05868 0.16961 0.28169 -0.20089 0.01245 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 1 1 C 1S 0.06609 -0.01042 0.04030 -0.03223 -0.00505 2 1PX 0.09585 -0.15572 -0.00816 -0.27677 0.36212 3 1PY 0.39104 0.03191 0.28866 0.04209 -0.00622 4 1PZ -0.08555 -0.31735 -0.03417 0.38978 0.24511 5 2 H 1S -0.23258 0.09832 -0.15571 -0.01631 -0.20824 6 3 H 1S -0.02916 -0.24705 -0.01033 0.29054 0.23083 7 4 C 1S 0.06608 0.01050 -0.04029 -0.03223 -0.00505 8 1PX -0.09559 -0.15585 -0.00827 0.27678 -0.36210 9 1PY 0.39105 -0.03137 -0.28864 0.04186 -0.00611 10 1PZ 0.08601 -0.31734 -0.03413 -0.38975 -0.24509 11 5 H 1S -0.23246 -0.09859 0.15572 -0.01611 -0.20820 12 6 H 1S -0.02942 0.24707 0.01024 0.29052 0.23081 13 7 C 1S 0.01579 0.01641 -0.09651 -0.01735 -0.03028 14 1PX -0.04421 0.01570 0.45968 -0.16647 0.29119 15 1PY -0.32310 0.09570 0.00633 -0.00870 0.07671 16 1PZ 0.03153 0.35516 0.04791 0.24055 0.11498 17 8 H 1S 0.04728 0.25460 0.09857 0.13994 0.15138 18 9 H 1S -0.05379 -0.12885 0.21936 -0.23904 0.13727 19 10 C 1S -0.07101 -0.03484 -0.04214 0.00512 -0.02503 20 1PX 0.04384 -0.03537 -0.00529 0.11850 -0.23162 21 1PY 0.33653 -0.07339 0.28149 -0.00767 0.03076 22 1PZ 0.00820 0.26868 0.01348 0.06572 0.00284 23 11 H 1S 0.19572 -0.07637 0.16568 0.05361 -0.10151 24 12 C 1S -0.07106 0.03473 0.04216 0.00513 -0.02503 25 1PX -0.04370 -0.03532 -0.00534 -0.11850 0.23163 26 1PY 0.33646 0.07394 -0.28150 -0.00756 0.03069 27 1PZ -0.00867 0.26866 0.01354 -0.06575 -0.00294 28 13 H 1S 0.19564 0.07661 -0.16569 0.05369 -0.10151 29 14 C 1S 0.01581 -0.01639 0.09652 -0.01732 -0.03027 30 1PX 0.04408 0.01570 0.45970 0.16647 -0.29116 31 1PY -0.32300 -0.09610 -0.00648 -0.00894 0.07677 32 1PZ -0.03196 0.35515 0.04783 -0.24055 -0.11498 33 15 H 1S 0.04756 -0.25453 -0.09866 0.13988 0.15148 34 16 H 1S -0.05394 0.12891 -0.21930 -0.23909 0.13717 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01655 -0.00366 -0.02053 0.11122 0.05655 2 1PX -0.00496 0.04033 0.01797 -0.13087 0.54887 3 1PY 0.33761 -0.03782 -0.03029 0.30821 -0.19281 4 1PZ 0.04182 0.04006 0.01116 -0.08395 -0.09605 5 2 H 1S -0.24246 0.00101 -0.00176 0.14614 0.07992 6 3 H 1S 0.03851 0.04046 0.00443 0.00870 0.00176 7 4 C 1S -0.01653 0.00370 -0.02056 0.11111 -0.05669 8 1PX -0.00518 0.04034 -0.01802 0.13144 0.54876 9 1PY -0.33764 0.03788 -0.03034 0.30827 0.19238 10 1PZ 0.04195 0.04005 -0.01119 0.08389 -0.09609 11 5 H 1S 0.24248 -0.00106 -0.00174 0.14609 -0.08004 12 6 H 1S -0.03869 -0.04044 0.00443 0.00866 -0.00177 13 7 C 1S 0.00211 0.00038 0.00801 -0.01875 -0.11411 14 1PX -0.00706 0.01552 -0.00964 0.01703 0.23298 15 1PY 0.38143 0.00595 -0.01534 0.47168 0.17641 16 1PZ -0.03451 -0.21401 0.01014 0.06428 0.06428 17 8 H 1S -0.06515 -0.18922 0.11216 0.00748 -0.03370 18 9 H 1S 0.04343 0.13317 -0.08197 -0.01081 -0.13892 19 10 C 1S 0.00561 -0.00022 0.00088 -0.09777 0.01328 20 1PX 0.02664 -0.03993 0.04914 -0.10117 0.11274 21 1PY -0.33269 -0.00749 -0.00024 0.27046 -0.02613 22 1PZ -0.03182 0.62642 -0.68991 -0.03735 -0.00042 23 11 H 1S -0.24169 -0.00386 0.00200 -0.15886 -0.07870 24 12 C 1S -0.00560 0.00022 0.00088 -0.09780 -0.01326 25 1PX 0.02674 -0.03991 -0.04914 0.10131 0.11271 26 1PY 0.33265 0.00765 -0.00007 0.27048 0.02596 27 1PZ -0.03189 0.62641 0.68991 0.03727 -0.00042 28 13 H 1S 0.24168 0.00385 0.00200 -0.15881 0.07883 29 14 C 1S -0.00210 -0.00039 0.00800 -0.01868 0.11420 30 1PX -0.00723 0.01548 0.00962 -0.01674 0.23309 31 1PY -0.38139 -0.00598 -0.01533 0.47159 -0.17687 32 1PZ -0.03438 -0.21403 -0.01015 -0.06424 0.06430 33 15 H 1S 0.06505 0.18921 0.11214 0.00749 0.03377 34 16 H 1S -0.04333 -0.13323 -0.08202 -0.01068 0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.20439 0.12863 -0.19090 -0.10850 -0.02811 2 1PX -0.07813 -0.12088 -0.18690 -0.21444 -0.07793 3 1PY -0.25409 0.23928 -0.08555 -0.21052 -0.07324 4 1PZ 0.23633 -0.11064 0.29492 -0.10295 -0.15197 5 2 H 1S -0.03362 0.01097 0.09416 -0.23197 -0.12317 6 3 H 1S -0.11204 0.03991 -0.18305 0.22336 0.18725 7 4 C 1S 0.20445 0.12851 0.19089 0.10852 -0.02827 8 1PX -0.07803 0.12115 -0.18687 -0.21419 0.07823 9 1PY 0.25417 0.23918 0.08556 0.21042 -0.07353 10 1PZ 0.23644 0.11061 0.29495 -0.10254 0.15210 11 5 H 1S 0.03366 0.01092 -0.09412 0.23160 -0.12344 12 6 H 1S 0.11203 0.03991 0.18307 -0.22300 0.18756 13 7 C 1S -0.01160 -0.25470 -0.14201 -0.01930 0.01418 14 1PX -0.04318 0.40705 0.26193 0.17425 -0.15935 15 1PY 0.43487 -0.04402 -0.12543 0.04994 -0.01454 16 1PZ 0.08183 0.14263 0.14932 -0.26732 0.38594 17 8 H 1S -0.00865 -0.10253 -0.16310 0.22838 -0.33470 18 9 H 1S 0.07345 -0.06491 0.00762 -0.28993 0.34335 19 10 C 1S -0.17030 0.16452 0.10557 -0.05469 -0.03596 20 1PX -0.17941 0.12865 0.29055 0.17636 -0.01792 21 1PY 0.22473 -0.28741 -0.15670 0.03091 0.01952 22 1PZ -0.02122 -0.02394 0.00930 0.03857 -0.08698 23 11 H 1S 0.05041 0.05805 -0.13515 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0.03220 -0.14524 8 1PX -0.14944 -0.07343 0.01642 0.13683 -0.03991 9 1PY 0.21216 0.23730 0.08464 -0.07599 0.14667 10 1PZ -0.18869 -0.25258 0.02688 0.23820 0.06366 11 5 H 1S 0.37432 0.27121 0.00200 -0.19461 0.19164 12 6 H 1S -0.12416 -0.26829 -0.01036 0.19538 0.14804 13 7 C 1S -0.12636 -0.04589 -0.28330 -0.06859 0.03457 14 1PX -0.11457 -0.02575 -0.01730 -0.02597 0.19943 15 1PY -0.02089 -0.04421 -0.01989 0.15817 -0.03646 16 1PZ 0.08103 0.31894 -0.08078 -0.14719 -0.01521 17 8 H 1S 0.03796 -0.25079 0.25760 0.18219 -0.06362 18 9 H 1S 0.21515 0.23376 0.16114 -0.03306 -0.16135 19 10 C 1S -0.14902 0.04729 0.43911 -0.23766 0.07808 20 1PX -0.10280 0.01373 -0.26854 -0.19606 -0.32217 21 1PY -0.15989 -0.02591 0.01149 -0.16080 -0.32297 22 1PZ -0.02450 -0.02539 -0.01023 0.01098 -0.01671 23 11 H 1S 0.28713 -0.02373 -0.20998 0.36652 0.32587 24 12 C 1S -0.14900 -0.04725 -0.43910 -0.23767 -0.07828 25 1PX 0.10289 0.01371 -0.26854 0.19620 -0.32192 26 1PY -0.15995 0.02597 -0.01144 -0.16118 0.32289 27 1PZ 0.02455 -0.02543 -0.01023 -0.01093 -0.01680 28 13 H 1S 0.28720 0.02364 0.20999 0.36685 -0.32554 29 14 C 1S -0.12635 0.04599 0.28335 -0.06859 -0.03463 30 1PX 0.11459 -0.02572 -0.01741 0.02591 0.19942 31 1PY -0.02091 0.04426 0.01988 0.15811 0.03653 32 1PZ -0.08097 0.31908 -0.08074 0.14711 -0.01507 33 15 H 1S 0.03809 0.25081 -0.25763 0.18208 0.06385 34 16 H 1S 0.21512 -0.23398 -0.16124 -0.03315 0.16125 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00622 0.38481 -0.36147 -0.11609 2 1PX 0.05953 -0.00733 0.12251 -0.05377 3 1PY -0.01821 -0.10900 0.09231 0.10918 4 1PZ 0.08642 0.07686 -0.25039 -0.03895 5 2 H 1S 0.04489 -0.29750 0.25470 0.10298 6 3 H 1S -0.05736 -0.31231 0.41642 0.10821 7 4 C 1S -0.00636 -0.38462 -0.36170 0.11611 8 1PX -0.05952 -0.00723 -0.12249 -0.05381 9 1PY -0.01815 0.10892 0.09232 -0.10916 10 1PZ -0.08641 0.07676 0.25046 -0.03903 11 5 H 1S 0.04499 0.29735 0.25487 -0.10297 12 6 H 1S -0.05727 0.31208 0.41662 -0.10825 13 7 C 1S 0.37877 0.10744 0.07028 0.30945 14 1PX 0.18807 -0.06596 0.03338 0.17656 15 1PY 0.04357 -0.05301 -0.08492 0.02553 16 1PZ 0.09200 -0.01179 -0.09182 0.05255 17 8 H 1S -0.34379 -0.04468 -0.00536 -0.25737 18 9 H 1S -0.30973 -0.03052 -0.10591 -0.25770 19 10 C 1S -0.14772 0.06200 0.04994 0.23644 20 1PX -0.14467 0.09693 0.04297 -0.23019 21 1PY -0.02930 0.23134 0.03675 0.20105 22 1PZ -0.02341 0.01039 0.02339 -0.01844 23 11 H 1S 0.18927 -0.24416 -0.07389 -0.18790 24 12 C 1S -0.14760 -0.06197 0.04991 -0.23643 25 1PX 0.14481 0.09683 -0.04297 -0.23024 26 1PY -0.02938 -0.23135 0.03664 -0.20098 27 1PZ 0.02342 0.01044 -0.02338 -0.01837 28 13 H 1S 0.18928 0.24409 -0.07379 0.18789 29 14 C 1S 0.37874 -0.10757 0.07019 -0.30937 30 1PX -0.18814 -0.06585 -0.03341 0.17653 31 1PY 0.04365 0.05305 -0.08490 -0.02559 32 1PZ -0.09198 -0.01181 0.09182 0.05247 33 15 H 1S -0.34382 0.04475 -0.00532 0.25730 34 16 H 1S -0.30969 0.03069 -0.10588 0.25762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX -0.01504 1.00757 3 1PY -0.03553 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86756 7 4 C 1S 0.00000 1.08549 8 1PX 0.00000 0.00000 1.00754 9 1PY 0.00000 0.00000 0.00000 1.03964 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11259 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S 0.00000 0.86756 13 7 C 1S 0.00000 0.00000 1.08176 14 1PX 0.00000 0.00000 0.00000 1.05374 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98993 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 8 H 1S 0.00000 0.86094 18 9 H 1S 0.00000 0.00000 0.86747 19 10 C 1S 0.00000 0.00000 0.00000 1.10973 20 1PX 0.00000 0.00000 0.00000 0.00000 0.99959 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.02897 22 1PZ 0.00000 1.01836 23 11 H 1S 0.00000 0.00000 0.86797 24 12 C 1S 0.00000 0.00000 0.00000 1.10973 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99957 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02898 27 1PZ 0.00000 1.01836 28 13 H 1S 0.00000 0.00000 0.86798 29 14 C 1S 0.00000 0.00000 0.00000 1.08177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05373 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98993 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08549 2 1PX 1.00757 3 1PY 1.03960 4 1PZ 1.11260 5 2 H 1S 0.87796 6 3 H 1S 0.86756 7 4 C 1S 1.08549 8 1PX 1.00754 9 1PY 1.03964 10 1PZ 1.11259 11 5 H 1S 0.87796 12 6 H 1S 0.86756 13 7 C 1S 1.08176 14 1PX 1.05374 15 1PY 0.98993 16 1PZ 1.13076 17 8 H 1S 0.86094 18 9 H 1S 0.86747 19 10 C 1S 1.10973 20 1PX 0.99959 21 1PY 1.02897 22 1PZ 1.01836 23 11 H 1S 0.86797 24 12 C 1S 1.10973 25 1PX 0.99957 26 1PY 1.02898 27 1PZ 1.01836 28 13 H 1S 0.86798 29 14 C 1S 1.08177 30 1PX 1.05373 31 1PY 0.98993 32 1PZ 1.13077 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877963 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245262 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867556 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256195 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860937 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867466 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156641 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867975 0.000000 0.000000 0.000000 14 C 0.000000 4.256190 0.000000 0.000000 15 H 0.000000 0.000000 0.860944 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.245265 2 H 0.122037 3 H 0.132437 4 C -0.245262 5 H 0.122037 6 H 0.132444 7 C -0.256195 8 H 0.139063 9 H 0.132534 10 C -0.156643 11 H 0.132026 12 C -0.156641 13 H 0.132025 14 C -0.256190 15 H 0.139056 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009209 4 C 0.009219 7 C 0.015401 10 C -0.024617 12 C -0.024616 14 C 0.015404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464411017402D+02 E-N=-2.509571368080D+02 KE=-2.116772510064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074180 -1.102619 2 O -0.949928 -0.977660 3 O -0.943728 -0.961587 4 O -0.789554 -0.800007 5 O -0.765560 -0.783389 6 O -0.643664 -0.666755 7 O -0.613938 -0.609338 8 O -0.552660 -0.577864 9 O -0.528770 -0.535125 10 O -0.508133 -0.473785 11 O -0.486566 -0.479533 12 O -0.478256 -0.493965 13 O -0.472664 -0.473749 14 O -0.418426 -0.440332 15 O -0.411935 -0.427150 16 O -0.401298 -0.410096 17 O -0.345596 -0.370908 18 V 0.055738 -0.251852 19 V 0.151705 -0.185181 20 V 0.153768 -0.180237 21 V 0.169451 -0.180536 22 V 0.173647 -0.189196 23 V 0.182565 -0.194467 24 V 0.209043 -0.223871 25 V 0.213396 -0.229221 26 V 0.218696 -0.234944 27 V 0.224113 -0.217974 28 V 0.228369 -0.225505 29 V 0.233953 -0.211884 30 V 0.237616 -0.187456 31 V 0.239423 -0.235692 32 V 0.241700 -0.235142 33 V 0.244134 -0.229698 34 V 0.246818 -0.202483 Total kinetic energy from orbitals=-2.116772510064D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C6H10|KSG115|12-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full|| Title Card Required||0,1|C,-0.730746437,-1.2088008102,0.2569281765|H,- 1.2894998826,-2.0951742641,-0.0932004002|H,-0.6570311858,-1.3018594784 ,1.3575882511|C,0.6769694359,-1.1921949568,-0.3539073549|H,1.209539934 4,-2.1298142112,-0.1137359737|H,0.6025230629,-1.1501970587,-1.45764874 9|C,1.4801892313,0.0161730896,0.1535615171|H,1.8360986531,-0.175634611 1,1.1878337454|H,2.3916650496,0.1442772684,-0.4630269675|C,0.675505764 9,1.2830526541,0.1512803943|H,1.2581910144,2.1968049386,0.2530833441|C ,-0.6575341354,1.308168928,0.0520614045|H,-1.2136202495,2.2438667451,0 .0612815402|C,-1.4982286555,0.0742564024,-0.1003133442|H,-1.8581782619 ,0.0180919182,-1.1493380836|H,-2.4064533388,0.1536294462,0.5291565||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=5.835e-009|RMSF=2. 292e-006|Dipole=-0.0021518,-0.1460227,-0.0087391|PG=C01 [X(C6H10)]||@ GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:43:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.730746437,-1.2088008102,0.2569281765 H,0,-1.2894998826,-2.0951742641,-0.0932004002 H,0,-0.6570311858,-1.3018594784,1.3575882511 C,0,0.6769694359,-1.1921949568,-0.3539073549 H,0,1.2095399344,-2.1298142112,-0.1137359737 H,0,0.6025230629,-1.1501970587,-1.457648749 C,0,1.4801892313,0.0161730896,0.1535615171 H,0,1.8360986531,-0.1756346111,1.1878337454 H,0,2.3916650496,0.1442772684,-0.4630269675 C,0,0.6755057649,1.2830526541,0.1512803943 H,0,1.2581910144,2.1968049386,0.2530833441 C,0,-0.6575341354,1.308168928,0.0520614045 H,0,-1.2136202495,2.2438667451,0.0612815402 C,0,-1.4982286555,0.0742564024,-0.1003133442 H,0,-1.8581782619,0.0180919182,-1.1493380836 H,0,-2.4064533388,0.1536294462,0.5291565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.107 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1047 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1105 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.337 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3401 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2724 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0914 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6072 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5405 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.8829 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2732 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6074 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 110.8809 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3419 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 110.0911 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.5401 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 109.8263 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 109.6982 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 112.5136 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9408 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6056 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.039 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 114.9262 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 123.4051 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 121.6622 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 121.6609 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 123.4078 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 114.9247 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 112.5177 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.8258 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.6978 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6057 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.0363 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9399 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -56.2953 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 60.4482 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -178.4937 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.4455 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.189 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -61.7529 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -178.4948 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -61.7513 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 59.3068 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -166.4979 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -45.3924 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 70.6573 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 76.9061 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -161.9884 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -45.9387 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -44.193 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 76.9125 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -167.0378 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) 76.882 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) -167.0667 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) -44.221 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) -45.4224 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) 70.6289 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) -166.5254 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -162.0202 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -45.9689 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) 76.8768 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) -164.9828 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) 15.9349 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 73.2186 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -105.8637 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -42.3285 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 138.5892 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.5056 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -1.4707 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.4834 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 179.5071 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 15.9059 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -105.8948 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 138.5606 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -165.0104 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 73.1889 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -42.3557 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730746 -1.208801 0.256928 2 1 0 -1.289500 -2.095174 -0.093200 3 1 0 -0.657031 -1.301859 1.357588 4 6 0 0.676969 -1.192195 -0.353907 5 1 0 1.209540 -2.129814 -0.113736 6 1 0 0.602523 -1.150197 -1.457649 7 6 0 1.480189 0.016173 0.153562 8 1 0 1.836099 -0.175635 1.187834 9 1 0 2.391665 0.144277 -0.463027 10 6 0 0.675506 1.283053 0.151280 11 1 0 1.258191 2.196805 0.253083 12 6 0 -0.657534 1.308169 0.052061 13 1 0 -1.213620 2.243867 0.061282 14 6 0 -1.498229 0.074256 -0.100313 15 1 0 -1.858178 0.018092 -1.149338 16 1 0 -2.406453 0.153629 0.529156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104741 0.000000 3 H 1.107044 1.770354 0.000000 4 C 1.534620 2.179528 2.172740 0.000000 5 H 2.179534 2.499364 2.516822 1.104737 0.000000 6 H 2.172744 2.516834 3.087886 1.107046 1.770373 7 C 2.529720 3.491398 2.784708 1.537153 2.179440 8 H 2.919368 3.885235 2.740966 2.180353 2.430119 9 H 3.478306 4.324684 3.834123 2.176751 2.586681 10 C 2.863222 3.915793 3.148429 2.526275 3.464547 11 H 3.943861 5.003172 4.138679 3.491644 4.342414 12 C 2.526355 3.464567 2.918330 2.863133 3.915761 13 H 3.491756 4.342453 3.816068 3.943759 5.003141 14 C 1.537168 2.179460 2.174117 2.529762 3.491435 15 H 2.180356 2.429962 3.077289 2.919671 3.885469 16 H 2.176768 2.586896 2.421823 3.478296 4.324677 6 7 8 9 10 6 H 0.000000 7 C 2.174101 0.000000 8 H 3.077346 1.110487 0.000000 9 H 2.421975 1.107872 1.770971 0.000000 10 C 2.917993 1.500835 2.132882 2.149276 0.000000 11 H 3.815616 2.194161 2.614614 2.451621 1.088499 12 C 3.148100 2.499883 3.116064 3.304175 1.336963 13 H 4.138260 3.496819 4.052640 4.204909 2.121335 14 C 2.784745 2.989782 3.583226 3.907395 2.499922 15 H 2.741351 3.583608 4.375795 4.306752 3.116294 16 H 3.834227 3.907167 4.305986 4.899638 3.304067 11 12 13 14 15 11 H 0.000000 12 C 2.121341 0.000000 13 H 2.479688 1.088507 0.000000 14 C 3.496849 1.500842 2.194157 0.000000 15 H 4.052818 2.132887 2.614408 1.110482 0.000000 16 H 4.204807 2.149256 2.451703 1.107883 1.770966 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 -0.701146 -1.193782 0.311926 2 1 0 -1.249736 -2.107432 0.020814 3 1 0 -0.616628 -1.219542 1.415438 4 6 0 0.700881 -1.193858 -0.312078 5 1 0 1.249274 -2.107700 -0.021216 6 1 0 0.616359 -1.219257 -1.415601 7 6 0 1.490498 0.054095 0.114488 8 1 0 1.858057 -0.070198 1.154984 9 1 0 2.394661 0.157903 -0.517249 10 6 0 0.667210 1.306981 0.043926 11 1 0 1.237195 2.233390 0.085304 12 6 0 -0.666857 1.307136 -0.044022 13 1 0 -1.236596 2.233697 -0.085614 14 6 0 -1.490521 0.054471 -0.114263 15 1 0 -1.858586 -0.069679 -1.154593 16 1 0 -2.394386 0.158564 0.517873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111329 4.5413039 2.5446866 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 146.4411017402 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Excercise 1\cyclohexene opt 3 pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = -0.618508306158E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94993 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.37250 0.22647 -0.36346 -0.20707 0.36621 2 1PX 0.04602 -0.15029 -0.06394 -0.15558 -0.16482 3 1PY 0.07605 0.07422 0.06412 0.15984 -0.05113 4 1PZ -0.04218 -0.00835 0.02666 -0.00492 0.11790 5 2 H 1S 0.13758 0.11152 -0.18051 -0.12501 0.22125 6 3 H 1S 0.15402 0.08948 -0.15306 -0.10278 0.22760 7 4 C 1S 0.37252 -0.22641 -0.36347 -0.20708 -0.36621 8 1PX -0.04599 -0.15031 0.06394 0.15562 -0.16481 9 1PY 0.07606 -0.07419 0.06411 0.15980 0.05114 10 1PZ 0.04220 -0.00837 -0.02667 0.00500 0.11790 11 5 H 1S 0.13759 -0.11149 -0.18052 -0.12500 -0.22125 12 6 H 1S 0.15403 -0.08946 -0.15305 -0.10280 -0.22758 13 7 C 1S 0.35177 -0.47037 0.01434 0.37329 0.06234 14 1PX -0.09827 -0.01246 -0.01791 0.14533 0.01424 15 1PY -0.01018 -0.00211 0.18625 0.02900 0.26156 16 1PZ -0.01706 0.01386 0.01430 0.02722 0.08790 17 8 H 1S 0.13934 -0.20669 -0.00151 0.20596 0.06218 18 9 H 1S 0.12828 -0.22265 0.00405 0.22803 0.01977 19 10 C 1S 0.33878 -0.20507 0.45366 -0.18040 0.25647 20 1PX -0.06330 -0.16362 -0.13820 0.22761 0.18872 21 1PY -0.09560 0.08124 0.05785 -0.17472 0.01224 22 1PZ -0.00419 -0.00985 -0.00669 0.01887 0.04220 23 11 H 1S 0.10639 -0.10336 0.19805 -0.09725 0.18345 24 12 C 1S 0.33877 0.20505 0.45368 -0.18041 -0.25645 25 1PX 0.06328 -0.16366 0.13820 -0.22765 0.18874 26 1PY -0.09561 -0.08121 0.05781 -0.17466 -0.01226 27 1PZ 0.00421 -0.00983 0.00669 -0.01881 0.04219 28 13 H 1S 0.10638 0.10336 0.19806 -0.09726 -0.18344 29 14 C 1S 0.35174 0.47040 0.01438 0.37327 -0.06236 30 1PX 0.09826 -0.01246 0.01796 -0.14533 0.01419 31 1PY -0.01020 0.00210 0.18625 0.02904 -0.26158 32 1PZ 0.01703 0.01384 -0.01430 -0.02715 0.08788 33 15 H 1S 0.13931 0.20672 -0.00149 0.20596 -0.06218 34 16 H 1S 0.12827 0.22266 0.00407 0.22802 -0.01978 6 7 8 9 10 O O O O O Eigenvalues -- -0.64366 -0.61394 -0.55266 -0.52877 -0.50813 1 1 C 1S 0.13326 0.01384 -0.12672 -0.00858 -0.04562 2 1PX 0.06075 -0.12894 0.14897 0.20591 -0.30956 3 1PY -0.05477 -0.26607 0.16444 -0.14190 -0.02817 4 1PZ 0.29148 0.03625 0.23911 -0.26217 -0.05547 5 2 H 1S 0.02317 0.19008 -0.25648 0.05746 0.11949 6 3 H 1S 0.25368 0.03057 0.11177 -0.17185 -0.07835 7 4 C 1S -0.13327 0.01383 0.12673 -0.00846 -0.04560 8 1PX 0.06071 0.12891 0.14901 -0.20588 0.30956 9 1PY 0.05468 -0.26609 -0.16446 -0.14206 -0.02829 10 1PZ 0.29153 -0.03625 0.23888 0.26221 0.05547 11 5 H 1S -0.02319 0.19010 0.25643 0.05763 0.11952 12 6 H 1S -0.25371 0.03051 -0.11165 -0.17186 -0.07834 13 7 C 1S 0.16409 0.00408 -0.11729 0.00852 0.02498 14 1PX 0.11773 0.31393 -0.20614 -0.04382 0.11086 15 1PY -0.16419 -0.00027 -0.06490 0.06027 -0.30172 16 1PZ 0.19089 0.01226 0.25299 0.44375 0.10589 17 8 H 1S 0.22968 0.08176 0.06678 0.28341 0.13602 18 9 H 1S 0.05866 0.16970 -0.28150 -0.20109 0.01248 19 10 C 1S -0.25451 0.01572 0.14196 0.00076 -0.00381 20 1PX -0.17418 0.18385 0.06962 0.06682 -0.46460 21 1PY -0.09998 0.36178 0.11031 -0.01711 0.04204 22 1PZ 0.06531 0.01099 0.15672 0.08711 -0.01314 23 11 H 1S -0.23658 0.27344 0.17102 0.01776 -0.16171 24 12 C 1S 0.25452 0.01574 -0.14197 0.00062 -0.00383 25 1PX -0.17409 -0.18376 0.06967 -0.06676 0.46462 26 1PY 0.10003 0.36183 -0.11023 -0.01722 0.04193 27 1PZ 0.06528 -0.01106 0.15683 -0.08694 0.01309 28 13 H 1S 0.23655 0.27345 -0.17102 0.01760 -0.16171 29 14 C 1S -0.16411 0.00406 0.11727 0.00861 0.02499 30 1PX 0.11785 -0.31389 -0.20613 0.04353 -0.11100 31 1PY 0.16413 -0.00015 0.06491 0.06029 -0.30171 32 1PZ 0.19078 -0.01225 0.25341 -0.44356 -0.10590 33 15 H 1S -0.22965 0.08182 -0.06696 0.28335 0.13607 34 16 H 1S -0.05868 0.16961 0.28169 -0.20089 0.01245 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 1 1 C 1S 0.06609 -0.01042 0.04030 -0.03223 -0.00505 2 1PX 0.09585 -0.15572 -0.00816 -0.27677 0.36212 3 1PY 0.39104 0.03191 0.28866 0.04209 -0.00622 4 1PZ -0.08555 -0.31735 -0.03417 0.38978 0.24511 5 2 H 1S -0.23258 0.09832 -0.15571 -0.01631 -0.20824 6 3 H 1S -0.02916 -0.24705 -0.01033 0.29054 0.23083 7 4 C 1S 0.06608 0.01050 -0.04029 -0.03223 -0.00505 8 1PX -0.09559 -0.15585 -0.00827 0.27678 -0.36210 9 1PY 0.39105 -0.03137 -0.28864 0.04186 -0.00611 10 1PZ 0.08601 -0.31734 -0.03413 -0.38975 -0.24509 11 5 H 1S -0.23246 -0.09859 0.15572 -0.01611 -0.20820 12 6 H 1S -0.02942 0.24707 0.01024 0.29052 0.23081 13 7 C 1S 0.01579 0.01641 -0.09651 -0.01735 -0.03028 14 1PX -0.04421 0.01570 0.45968 -0.16647 0.29119 15 1PY -0.32310 0.09570 0.00633 -0.00870 0.07671 16 1PZ 0.03153 0.35516 0.04791 0.24055 0.11498 17 8 H 1S 0.04728 0.25460 0.09857 0.13994 0.15138 18 9 H 1S -0.05379 -0.12885 0.21936 -0.23904 0.13727 19 10 C 1S -0.07101 -0.03484 -0.04214 0.00512 -0.02503 20 1PX 0.04384 -0.03537 -0.00529 0.11850 -0.23162 21 1PY 0.33653 -0.07339 0.28149 -0.00767 0.03076 22 1PZ 0.00820 0.26868 0.01348 0.06572 0.00284 23 11 H 1S 0.19572 -0.07637 0.16568 0.05361 -0.10151 24 12 C 1S -0.07106 0.03473 0.04216 0.00513 -0.02503 25 1PX -0.04370 -0.03532 -0.00534 -0.11850 0.23163 26 1PY 0.33646 0.07394 -0.28150 -0.00756 0.03069 27 1PZ -0.00867 0.26866 0.01354 -0.06575 -0.00294 28 13 H 1S 0.19564 0.07661 -0.16569 0.05369 -0.10151 29 14 C 1S 0.01581 -0.01639 0.09652 -0.01732 -0.03027 30 1PX 0.04408 0.01570 0.45970 0.16647 -0.29116 31 1PY -0.32300 -0.09610 -0.00648 -0.00894 0.07677 32 1PZ -0.03196 0.35515 0.04783 -0.24055 -0.11498 33 15 H 1S 0.04756 -0.25453 -0.09866 0.13988 0.15148 34 16 H 1S -0.05394 0.12891 -0.21930 -0.23909 0.13717 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01655 -0.00366 -0.02053 0.11122 0.05655 2 1PX -0.00496 0.04033 0.01797 -0.13087 0.54887 3 1PY 0.33761 -0.03782 -0.03029 0.30821 -0.19281 4 1PZ 0.04182 0.04006 0.01116 -0.08395 -0.09605 5 2 H 1S -0.24246 0.00101 -0.00176 0.14614 0.07992 6 3 H 1S 0.03851 0.04046 0.00443 0.00870 0.00176 7 4 C 1S -0.01653 0.00370 -0.02056 0.11111 -0.05669 8 1PX -0.00518 0.04034 -0.01802 0.13144 0.54876 9 1PY -0.33764 0.03788 -0.03034 0.30827 0.19238 10 1PZ 0.04195 0.04005 -0.01119 0.08389 -0.09609 11 5 H 1S 0.24248 -0.00106 -0.00174 0.14609 -0.08004 12 6 H 1S -0.03869 -0.04044 0.00443 0.00866 -0.00177 13 7 C 1S 0.00211 0.00038 0.00801 -0.01875 -0.11411 14 1PX -0.00706 0.01552 -0.00964 0.01703 0.23298 15 1PY 0.38143 0.00595 -0.01534 0.47168 0.17641 16 1PZ -0.03451 -0.21401 0.01014 0.06428 0.06428 17 8 H 1S -0.06515 -0.18922 0.11216 0.00748 -0.03370 18 9 H 1S 0.04343 0.13317 -0.08197 -0.01081 -0.13892 19 10 C 1S 0.00561 -0.00022 0.00088 -0.09777 0.01328 20 1PX 0.02664 -0.03993 0.04914 -0.10117 0.11274 21 1PY -0.33269 -0.00749 -0.00024 0.27046 -0.02613 22 1PZ -0.03182 0.62642 -0.68991 -0.03735 -0.00042 23 11 H 1S -0.24169 -0.00386 0.00200 -0.15886 -0.07870 24 12 C 1S -0.00560 0.00022 0.00088 -0.09780 -0.01326 25 1PX 0.02674 -0.03991 -0.04914 0.10131 0.11271 26 1PY 0.33265 0.00765 -0.00007 0.27048 0.02596 27 1PZ -0.03189 0.62641 0.68991 0.03727 -0.00042 28 13 H 1S 0.24168 0.00385 0.00200 -0.15881 0.07883 29 14 C 1S -0.00210 -0.00039 0.00800 -0.01868 0.11420 30 1PX -0.00723 0.01548 0.00962 -0.01674 0.23309 31 1PY -0.38139 -0.00598 -0.01533 0.47159 -0.17687 32 1PZ -0.03438 -0.21403 -0.01015 -0.06424 0.06430 33 15 H 1S 0.06505 0.18921 0.11214 0.00749 0.03377 34 16 H 1S -0.04333 -0.13323 -0.08202 -0.01068 0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20904 0.21340 1 1 C 1S -0.20439 0.12863 -0.19090 -0.10850 -0.02811 2 1PX -0.07813 -0.12088 -0.18690 -0.21444 -0.07793 3 1PY -0.25409 0.23928 -0.08555 -0.21052 -0.07324 4 1PZ 0.23633 -0.11064 0.29492 -0.10295 -0.15197 5 2 H 1S -0.03362 0.01097 0.09416 -0.23197 -0.12317 6 3 H 1S -0.11204 0.03991 -0.18305 0.22336 0.18725 7 4 C 1S 0.20445 0.12851 0.19089 0.10852 -0.02827 8 1PX -0.07803 0.12115 -0.18687 -0.21419 0.07823 9 1PY 0.25417 0.23918 0.08556 0.21042 -0.07353 10 1PZ 0.23644 0.11061 0.29495 -0.10254 0.15210 11 5 H 1S 0.03366 0.01092 -0.09412 0.23160 -0.12344 12 6 H 1S 0.11203 0.03991 0.18307 -0.22300 0.18756 13 7 C 1S -0.01160 -0.25470 -0.14201 -0.01930 0.01418 14 1PX -0.04318 0.40705 0.26193 0.17425 -0.15935 15 1PY 0.43487 -0.04402 -0.12543 0.04994 -0.01454 16 1PZ 0.08183 0.14263 0.14932 -0.26732 0.38594 17 8 H 1S -0.00865 -0.10253 -0.16310 0.22838 -0.33470 18 9 H 1S 0.07345 -0.06491 0.00762 -0.28993 0.34335 19 10 C 1S -0.17030 0.16452 0.10557 -0.05469 -0.03596 20 1PX -0.17941 0.12865 0.29055 0.17636 -0.01792 21 1PY 0.22473 -0.28741 -0.15670 0.03091 0.01952 22 1PZ -0.02122 -0.02394 0.00930 0.03857 -0.08698 23 11 H 1S 0.05041 0.05805 -0.13515 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0.02455 -0.02543 -0.01023 -0.01093 -0.01680 28 13 H 1S 0.28720 0.02364 0.20999 0.36685 -0.32554 29 14 C 1S -0.12635 0.04599 0.28335 -0.06859 -0.03463 30 1PX 0.11459 -0.02572 -0.01741 0.02591 0.19942 31 1PY -0.02091 0.04426 0.01988 0.15811 0.03653 32 1PZ -0.08097 0.31908 -0.08074 0.14711 -0.01507 33 15 H 1S 0.03809 0.25081 -0.25763 0.18208 0.06385 34 16 H 1S 0.21512 -0.23398 -0.16124 -0.03315 0.16125 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00622 0.38481 -0.36147 -0.11609 2 1PX 0.05953 -0.00733 0.12251 -0.05377 3 1PY -0.01821 -0.10900 0.09231 0.10918 4 1PZ 0.08642 0.07686 -0.25039 -0.03895 5 2 H 1S 0.04489 -0.29750 0.25470 0.10298 6 3 H 1S -0.05736 -0.31231 0.41642 0.10821 7 4 C 1S -0.00636 -0.38462 -0.36170 0.11611 8 1PX -0.05952 -0.00723 -0.12249 -0.05381 9 1PY -0.01815 0.10892 0.09232 -0.10916 10 1PZ -0.08642 0.07676 0.25046 -0.03903 11 5 H 1S 0.04499 0.29735 0.25487 -0.10297 12 6 H 1S -0.05727 0.31208 0.41662 -0.10825 13 7 C 1S 0.37877 0.10744 0.07028 0.30945 14 1PX 0.18807 -0.06596 0.03338 0.17656 15 1PY 0.04357 -0.05301 -0.08492 0.02553 16 1PZ 0.09200 -0.01179 -0.09182 0.05255 17 8 H 1S -0.34379 -0.04468 -0.00536 -0.25737 18 9 H 1S -0.30973 -0.03052 -0.10591 -0.25770 19 10 C 1S -0.14772 0.06200 0.04994 0.23644 20 1PX -0.14467 0.09693 0.04297 -0.23019 21 1PY -0.02930 0.23134 0.03675 0.20105 22 1PZ -0.02341 0.01039 0.02339 -0.01844 23 11 H 1S 0.18927 -0.24416 -0.07389 -0.18790 24 12 C 1S -0.14760 -0.06197 0.04991 -0.23643 25 1PX 0.14481 0.09683 -0.04297 -0.23024 26 1PY -0.02938 -0.23135 0.03664 -0.20098 27 1PZ 0.02342 0.01044 -0.02338 -0.01837 28 13 H 1S 0.18928 0.24409 -0.07379 0.18789 29 14 C 1S 0.37874 -0.10757 0.07019 -0.30937 30 1PX -0.18814 -0.06585 -0.03341 0.17653 31 1PY 0.04365 0.05305 -0.08490 -0.02559 32 1PZ -0.09198 -0.01181 0.09182 0.05247 33 15 H 1S -0.34382 0.04475 -0.00532 0.25730 34 16 H 1S -0.30969 0.03069 -0.10588 0.25762 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX -0.01504 1.00757 3 1PY -0.03553 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.13076 17 8 H 1S 0.00000 0.86094 18 9 H 1S 0.00000 0.00000 0.86747 19 10 C 1S 0.00000 0.00000 0.00000 1.10973 20 1PX 0.00000 0.00000 0.00000 0.00000 0.99959 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.02897 22 1PZ 0.00000 1.01836 23 11 H 1S 0.00000 0.00000 0.86797 24 12 C 1S 0.00000 0.00000 0.00000 1.10973 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99957 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02898 27 1PZ 0.00000 1.01836 28 13 H 1S 0.00000 0.00000 0.86798 29 14 C 1S 0.00000 0.00000 0.00000 1.08177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05373 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98993 32 1PZ 0.00000 1.13077 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08549 2 1PX 1.00757 3 1PY 1.03960 4 1PZ 1.11260 5 2 H 1S 0.87796 6 3 H 1S 0.86756 7 4 C 1S 1.08549 8 1PX 1.00754 9 1PY 1.03964 10 1PZ 1.11259 11 5 H 1S 0.87796 12 6 H 1S 0.86756 13 7 C 1S 1.08176 14 1PX 1.05374 15 1PY 0.98993 16 1PZ 1.13076 17 8 H 1S 0.86094 18 9 H 1S 0.86747 19 10 C 1S 1.10973 20 1PX 0.99959 21 1PY 1.02897 22 1PZ 1.01836 23 11 H 1S 0.86797 24 12 C 1S 1.10973 25 1PX 0.99957 26 1PY 1.02898 27 1PZ 1.01836 28 13 H 1S 0.86798 29 14 C 1S 1.08177 30 1PX 1.05373 31 1PY 0.98993 32 1PZ 1.13077 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245265 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877963 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245262 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877963 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867556 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256195 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860937 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867466 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156641 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867975 0.000000 0.000000 0.000000 14 C 0.000000 4.256190 0.000000 0.000000 15 H 0.000000 0.000000 0.860944 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.245265 2 H 0.122037 3 H 0.132437 4 C -0.245262 5 H 0.122037 6 H 0.132444 7 C -0.256195 8 H 0.139063 9 H 0.132534 10 C -0.156643 11 H 0.132026 12 C -0.156641 13 H 0.132025 14 C -0.256190 15 H 0.139056 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009209 4 C 0.009219 7 C 0.015401 10 C -0.024617 12 C -0.024616 14 C 0.015404 APT charges: 1 1 C -0.217284 2 H 0.113934 3 H 0.117535 4 C -0.217283 5 H 0.113934 6 H 0.117542 7 C -0.292140 8 H 0.132877 9 H 0.134520 10 C -0.129124 11 H 0.139662 12 C -0.129105 13 H 0.139656 14 C -0.292150 15 H 0.132876 16 H 0.134523 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014184 4 C 0.014193 7 C -0.024743 10 C 0.010538 12 C 0.010550 14 C -0.024750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.3719 Z= 0.0001 Tot= 0.3719 N-N= 1.464411017402D+02 E-N=-2.509571368011D+02 KE=-2.116772510252D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074180 -1.102619 2 O -0.949928 -0.977660 3 O -0.943728 -0.961587 4 O -0.789554 -0.800007 5 O -0.765560 -0.783389 6 O -0.643664 -0.666755 7 O -0.613938 -0.609338 8 O -0.552660 -0.577864 9 O -0.528770 -0.535125 10 O -0.508133 -0.473785 11 O -0.486566 -0.479533 12 O -0.478256 -0.493965 13 O -0.472664 -0.473749 14 O -0.418426 -0.440332 15 O -0.411935 -0.427150 16 O -0.401298 -0.410096 17 O -0.345596 -0.370908 18 V 0.055738 -0.251852 19 V 0.151705 -0.185181 20 V 0.153768 -0.180237 21 V 0.169451 -0.180536 22 V 0.173647 -0.189196 23 V 0.182565 -0.194467 24 V 0.209043 -0.223871 25 V 0.213396 -0.229221 26 V 0.218696 -0.234944 27 V 0.224113 -0.217974 28 V 0.228369 -0.225505 29 V 0.233953 -0.211884 30 V 0.237616 -0.187456 31 V 0.239423 -0.235692 32 V 0.241700 -0.235142 33 V 0.244134 -0.229698 34 V 0.246818 -0.202483 Total kinetic energy from orbitals=-2.116772510252D+01 Exact polarizability: 59.568 -0.003 39.689 2.194 -0.001 28.853 Approx polarizability: 42.263 -0.002 26.399 1.783 -0.001 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7872 -1.7675 -1.2329 0.0204 0.0289 0.2635 Low frequencies --- 119.2884 243.5481 343.3119 Diagonal vibrational polarizability: 3.6274214 1.9677611 6.5543736 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.2884 243.5481 343.3119 Red. masses -- 1.7421 1.7372 1.8425 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8571 0.2427 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 2 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 3 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 4 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 5 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 6 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 7 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 8 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 9 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 10 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 11 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 12 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 13 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 14 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 15 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.17 16 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 4 5 6 A A A Frequencies -- 469.4637 480.1010 672.2037 Red. masses -- 2.7739 4.2419 1.7009 Frc consts -- 0.3602 0.5761 0.4528 IR Inten -- 7.2757 0.2504 43.4918 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 2 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 3 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 4 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 5 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 6 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 7 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 8 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 9 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 10 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 11 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 12 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 13 1 -0.03 0.14 0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 14 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 16 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 7 8 9 A A A Frequencies -- 763.9687 806.1628 918.4948 Red. masses -- 1.3111 1.3467 2.3141 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2982 6.5377 18.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 0.09 0.13 0.04 2 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 3 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 4 6 0.01 0.01 0.05 -0.01 -0.04 0.05 0.09 -0.13 0.04 5 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 6 1 -0.15 0.16 0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 7 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 8 1 -0.13 0.11 0.05 0.33 0.10 -0.06 0.01 0.07 -0.03 9 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 -0.23 -0.03 -0.17 10 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 11 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 0.02 0.12 0.04 12 6 -0.03 0.05 -0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 13 1 -0.05 0.07 0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 15 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 0.01 -0.06 -0.03 16 1 0.13 0.08 0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 10 11 12 A A A Frequencies -- 929.1896 942.4555 960.7121 Red. masses -- 1.6652 1.5034 1.9414 Frc consts -- 0.8471 0.7868 1.0557 IR Inten -- 5.9388 4.4353 0.6169 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 2 1 0.11 0.14 -0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 3 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 4 6 -0.07 0.10 -0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 5 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 6 1 0.05 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 7 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 8 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 9 1 -0.15 0.03 -0.09 0.22 0.03 0.22 0.15 0.23 0.14 10 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 11 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 12 6 0.01 -0.05 -0.06 -0.02 0.01 0.08 0.00 0.05 -0.11 13 1 -0.05 -0.06 0.48 0.00 0.00 -0.34 0.01 0.09 0.54 14 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 15 1 -0.05 -0.20 0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 16 1 0.15 0.03 0.09 0.22 -0.03 0.22 -0.15 0.23 -0.14 13 14 15 A A A Frequencies -- 995.0507 1027.9267 1071.6873 Red. masses -- 1.9164 2.1216 2.0042 Frc consts -- 1.1180 1.3208 1.3562 IR Inten -- 15.7993 9.1597 0.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 2 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 -0.01 0.04 -0.13 3 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 4 6 0.05 0.10 0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 5 1 0.41 0.30 0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 6 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 7 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 8 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 9 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 10 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 11 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 12 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 13 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 14 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 15 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 16 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.9260 1122.2767 1156.1760 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2269 1.7848 0.9644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 2 1 -0.13 0.07 0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 3 1 0.26 -0.18 -0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 4 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 5 1 -0.13 -0.07 0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 6 1 0.26 0.18 -0.02 0.27 0.24 -0.01 0.17 0.19 0.01 7 6 -0.02 0.01 -0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 8 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 9 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 10 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 11 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 12 6 0.00 0.02 0.05 0.01 0.00 0.01 0.03 0.03 -0.01 13 1 0.09 0.06 -0.11 -0.14 -0.10 -0.01 0.23 0.14 0.02 14 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 15 1 -0.08 -0.46 0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 16 1 0.03 0.35 -0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 19 20 21 A A A Frequencies -- 1168.7804 1184.4865 1193.3181 Red. masses -- 1.2396 1.4377 1.3885 Frc consts -- 0.9977 1.1884 1.1650 IR Inten -- 0.1101 1.4563 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 2 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 3 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 4 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 5 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 6 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 7 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 8 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 9 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 10 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 11 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 12 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 13 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 14 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 15 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 16 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 22 23 24 A A A Frequencies -- 1226.0284 1268.1718 1269.7333 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9955 58.6909 0.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 3 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 6 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 7 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 8 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 9 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 10 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 14 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 0.03 0.23 -0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 16 1 0.01 0.31 -0.03 -0.26 -0.04 -0.42 -0.25 -0.04 -0.41 25 26 27 A A A Frequencies -- 1283.5328 1288.9990 1293.2509 Red. masses -- 2.0730 1.1008 1.2390 Frc consts -- 2.0122 1.0776 1.2209 IR Inten -- 0.0413 19.3824 8.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 -0.08 0.03 2 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 -0.11 0.15 -0.41 3 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 4 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 5 1 0.09 0.10 0.11 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 6 1 0.33 0.24 -0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 7 6 0.03 0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 8 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 9 1 0.10 0.09 0.12 0.04 0.02 0.07 -0.03 0.10 -0.04 10 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 11 1 0.38 -0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 12 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 13 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 14 6 -0.03 0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 15 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 -0.06 -0.10 0.04 16 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 -0.03 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1797 1323.8402 1344.8515 Red. masses -- 1.8255 1.2997 1.7431 Frc consts -- 1.8406 1.3420 1.8574 IR Inten -- 11.6309 4.0072 25.1754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 2 1 0.28 -0.04 -0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 3 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 4 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 5 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 6 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 7 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 8 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 9 1 0.01 -0.21 -0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 10 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 11 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 12 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 13 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 14 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 15 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 16 1 0.01 0.21 -0.05 0.00 -0.32 0.06 0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3593 1801.1108 2663.6822 Red. masses -- 2.0044 9.2582 1.0776 Frc consts -- 2.1663 17.6953 4.5048 IR Inten -- 1.0880 0.6452 1.3069 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 2 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 3 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 5 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 6 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 7 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 8 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.38 9 1 -0.05 -0.13 -0.05 -0.02 0.19 -0.06 -0.29 -0.03 0.18 10 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 11 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 12 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.16 -0.05 -0.38 16 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.6045 2678.0280 2686.5647 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6341 IR Inten -- 26.5136 10.3646 77.7385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.04 2 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 0.25 0.42 0.11 3 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 0.02 -0.03 0.39 4 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 5 1 0.10 -0.17 0.04 0.18 -0.30 0.08 0.25 -0.42 0.11 6 1 0.01 0.01 0.24 0.02 0.03 0.39 0.02 0.03 0.39 7 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 0.01 -0.02 8 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 0.08 -0.02 0.17 9 1 0.35 0.03 -0.22 -0.28 -0.03 0.17 -0.21 -0.02 0.13 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.01 -0.01 -0.02 15 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 0.08 0.02 0.17 16 1 0.35 -0.03 -0.21 0.28 -0.03 -0.17 -0.20 0.02 0.13 37 38 39 A A A Frequencies -- 2738.6472 2740.0866 2743.7252 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.6198 2.5179 25.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 2 1 -0.05 -0.09 -0.03 -0.02 -0.04 -0.01 -0.27 -0.44 -0.15 3 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 0.46 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 5 1 -0.05 0.09 -0.03 0.02 -0.04 0.01 0.27 -0.44 0.15 6 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 7 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 8 1 -0.15 0.06 -0.44 0.15 -0.06 0.45 -0.01 0.00 -0.04 9 1 -0.41 -0.05 0.30 0.41 0.05 -0.30 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.04 0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 14 6 0.04 0.00 0.01 0.04 0.00 0.01 0.00 0.00 0.00 15 1 -0.15 -0.06 -0.44 -0.15 -0.06 -0.44 0.01 0.00 0.04 16 1 -0.41 0.05 0.30 -0.41 0.05 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.8097 2747.7393 2759.5745 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6931 4.8326 IR Inten -- 83.5654 25.4595 48.9145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 2 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 3 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 4 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 6 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 9 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 10 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 11 1 -0.36 -0.57 -0.03 0.11 0.17 0.01 0.37 0.59 0.03 12 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 13 1 -0.36 0.57 -0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 16 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08009 397.40595 709.21945 X 1.00000 -0.00009 0.00246 Y 0.00009 1.00000 0.00000 Z -0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71113 4.54130 2.54469 Zero-point vibrational energy 356541.3 (Joules/Mol) 85.21541 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.63 350.41 493.95 675.45 690.76 (Kelvin) 967.15 1099.18 1159.89 1321.51 1336.89 1355.98 1382.25 1431.65 1478.96 1541.92 1595.50 1614.70 1663.48 1681.61 1704.21 1716.92 1763.98 1824.61 1826.86 1846.72 1854.58 1860.70 1882.18 1904.71 1934.94 1948.62 2591.39 3832.44 3835.21 3853.08 3865.36 3940.30 3942.37 3947.60 3950.60 3953.38 3970.41 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.631 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725710D-49 -49.139237 -113.147275 Total V=0 0.210872D+14 13.324019 30.679688 Vib (Bot) 0.211090D-61 -61.675533 -142.013163 Vib (Bot) 1 0.171342D+01 0.233864 0.538492 Vib (Bot) 2 0.803791D+00 -0.094857 -0.218415 Vib (Bot) 3 0.539728D+00 -0.267825 -0.616690 Vib (Bot) 4 0.359454D+00 -0.444357 -1.023170 Vib (Bot) 5 0.348327D+00 -0.458013 -1.054614 Vib (V=0) 0.613371D+01 0.787723 1.813800 Vib (V=0) 1 0.228488D+01 0.358864 0.826315 Vib (V=0) 2 0.144662D+01 0.160353 0.369227 Vib (V=0) 3 0.123574D+01 0.091925 0.211666 Vib (V=0) 4 0.111580D+01 0.047585 0.109570 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117625D+06 5.070499 11.675255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000808 0.000005327 -0.000000896 2 1 -0.000000346 0.000001358 0.000001029 3 1 0.000000070 0.000001941 0.000001772 4 6 -0.000005528 0.000001531 0.000000745 5 1 -0.000000362 -0.000001559 -0.000001866 6 1 0.000000420 0.000000039 -0.000001055 7 6 0.000000308 -0.000001178 0.000002913 8 1 0.000000745 0.000000520 -0.000000403 9 1 0.000001820 0.000000525 -0.000000708 10 6 -0.000006771 -0.000004167 -0.000002505 11 1 0.000001935 0.000003073 0.000000644 12 6 0.000001988 -0.000004003 0.000004394 13 1 -0.000001218 0.000000319 -0.000000969 14 6 0.000003748 -0.000002920 -0.000000808 15 1 0.000000634 0.000000604 -0.000001174 16 1 0.000001748 -0.000001408 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000002292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007827 RMS 0.000001436 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32128 0.36329 0.36528 0.38199 Eigenvalues --- 0.43745 0.71697 Angle between quadratic step and forces= 76.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018455 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R2 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R3 2.90001 0.00000 0.00000 -0.00001 -0.00001 2.90000 R4 2.90483 -0.00001 0.00000 -0.00002 -0.00002 2.90481 R5 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R6 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R7 2.90480 0.00000 0.00000 0.00001 0.00001 2.90481 R8 2.09852 0.00000 0.00000 0.00000 0.00000 2.09851 R9 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R10 2.83617 0.00000 0.00000 0.00001 0.00001 2.83618 R11 2.05696 0.00000 0.00000 0.00002 0.00002 2.05698 R12 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R13 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R14 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R15 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R16 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 A1 1.85599 0.00000 0.00000 0.00001 0.00001 1.85599 A2 1.92462 0.00000 0.00000 0.00003 0.00003 1.92465 A3 1.92146 0.00000 0.00000 0.00002 0.00002 1.92148 A4 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A5 1.91184 0.00000 0.00000 -0.00001 -0.00001 1.91183 A6 1.93527 0.00000 0.00000 -0.00006 -0.00006 1.93521 A7 1.92463 0.00000 0.00000 0.00002 0.00002 1.92465 A8 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A9 1.93524 0.00000 0.00000 -0.00003 -0.00003 1.93521 A10 1.85602 0.00000 0.00000 -0.00002 -0.00002 1.85599 A11 1.92145 0.00000 0.00000 0.00002 0.00002 1.92148 A12 1.91184 0.00000 0.00000 0.00000 0.00000 1.91183 A13 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A14 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A15 1.96373 0.00000 0.00000 0.00000 0.00000 1.96373 A16 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A17 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A18 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A19 2.00584 0.00000 0.00000 -0.00001 -0.00001 2.00583 A20 2.15382 0.00000 0.00000 0.00002 0.00002 2.15385 A21 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A22 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A23 2.15387 0.00000 0.00000 -0.00003 -0.00003 2.15385 A24 2.00581 0.00000 0.00000 0.00001 0.00001 2.00583 A25 1.96380 0.00000 0.00000 -0.00007 -0.00007 1.96373 A26 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A27 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A28 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A29 1.92049 0.00000 0.00000 0.00004 0.00004 1.92053 A30 1.84900 0.00000 0.00000 0.00001 0.00001 1.84901 D1 -0.98254 0.00000 0.00000 0.00019 0.00019 -0.98234 D2 1.05502 0.00000 0.00000 0.00018 0.00018 1.05520 D3 -3.11530 0.00000 0.00000 0.00017 0.00017 -3.11513 D4 1.05497 0.00000 0.00000 0.00023 0.00023 1.05520 D5 3.09253 0.00000 0.00000 0.00022 0.00022 3.09275 D6 -1.07779 0.00000 0.00000 0.00021 0.00021 -1.07759 D7 -3.11532 0.00000 0.00000 0.00019 0.00019 -3.11513 D8 -1.07776 0.00000 0.00000 0.00018 0.00018 -1.07759 D9 1.03510 0.00000 0.00000 0.00016 0.00016 1.03526 D10 -2.90594 0.00000 0.00000 -0.00038 -0.00038 -2.90632 D11 -0.79225 0.00000 0.00000 -0.00041 -0.00041 -0.79266 D12 1.23320 0.00000 0.00000 -0.00038 -0.00038 1.23282 D13 1.34227 0.00000 0.00000 -0.00040 -0.00040 1.34187 D14 -2.82723 0.00000 0.00000 -0.00043 -0.00043 -2.82766 D15 -0.80178 0.00000 0.00000 -0.00040 -0.00040 -0.80218 D16 -0.77131 0.00000 0.00000 -0.00037 -0.00037 -0.77168 D17 1.34238 0.00000 0.00000 -0.00040 -0.00040 1.34198 D18 -2.91536 0.00000 0.00000 -0.00037 -0.00037 -2.91573 D19 1.34184 0.00000 0.00000 0.00014 0.00014 1.34198 D20 -2.91586 0.00000 0.00000 0.00013 0.00013 -2.91573 D21 -0.77180 0.00000 0.00000 0.00012 0.00012 -0.77168 D22 -0.79277 0.00000 0.00000 0.00011 0.00011 -0.79266 D23 1.23271 0.00000 0.00000 0.00011 0.00011 1.23282 D24 -2.90642 0.00000 0.00000 0.00010 0.00010 -2.90631 D25 -2.82779 0.00000 0.00000 0.00013 0.00013 -2.82766 D26 -0.80231 0.00000 0.00000 0.00013 0.00013 -0.80218 D27 1.34175 0.00000 0.00000 0.00012 0.00012 1.34187 D28 -2.87949 0.00000 0.00000 -0.00021 -0.00021 -2.87970 D29 0.27812 0.00000 0.00000 -0.00019 -0.00019 0.27793 D30 1.27791 0.00000 0.00000 -0.00022 -0.00022 1.27768 D31 -1.84767 0.00000 0.00000 -0.00021 -0.00021 -1.84788 D32 -0.73877 0.00000 0.00000 -0.00021 -0.00021 -0.73898 D33 2.41884 0.00000 0.00000 -0.00019 -0.00019 2.41865 D34 3.13296 0.00000 0.00000 0.00001 0.00001 3.13297 D35 -0.02567 0.00000 0.00000 -0.00004 -0.00004 -0.02570 D36 0.00844 0.00000 0.00000 0.00003 0.00003 0.00846 D37 3.13299 0.00000 0.00000 -0.00002 -0.00002 3.13297 D38 0.27761 0.00000 0.00000 0.00032 0.00032 0.27793 D39 -1.84821 0.00000 0.00000 0.00034 0.00034 -1.84788 D40 2.41834 0.00000 0.00000 0.00031 0.00031 2.41865 D41 -2.87997 0.00000 0.00000 0.00028 0.00028 -2.87970 D42 1.27739 0.00000 0.00000 0.00030 0.00030 1.27768 D43 -0.73925 0.00000 0.00000 0.00027 0.00027 -0.73898 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.675145D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1047 -DE/DX = 0.0 ! ! R2 R(1,3) 1.107 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1105 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,12) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1105 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3401 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2724 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0914 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6072 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5405 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8829 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2732 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6074 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.8809 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3419 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0911 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.5401 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.8263 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.6982 -DE/DX = 0.0 ! ! A15 A(4,7,10) 112.5136 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9408 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6056 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.039 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9262 -DE/DX = 0.0 ! ! A20 A(7,10,12) 123.4051 -DE/DX = 0.0 ! ! A21 A(11,10,12) 121.6622 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.6609 -DE/DX = 0.0 ! ! A23 A(10,12,14) 123.4078 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9247 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5177 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.8258 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.6978 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6057 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.0363 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9399 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.2953 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4482 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -178.4937 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4455 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.189 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -61.7529 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.4948 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7513 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 59.3068 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -166.4979 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -45.3924 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) 70.6573 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 76.9061 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -161.9884 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -45.9387 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.193 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 76.9125 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -167.0378 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 76.882 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -167.0667 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -44.221 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -45.4224 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) 70.6289 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) -166.5254 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -162.0202 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -45.9689 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) 76.8768 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -164.9828 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 15.9349 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 73.2186 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -105.8637 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -42.3285 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 138.5892 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.5056 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -1.4707 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.4834 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.5071 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 15.9059 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -105.8948 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 138.5606 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -165.0104 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 73.1889 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -42.3557 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|KSG115|12-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.730746437,-1.2088008102,0.2569281765|H,-1.28 94998826,-2.0951742641,-0.0932004002|H,-0.6570311858,-1.3018594784,1.3 575882511|C,0.6769694359,-1.1921949568,-0.3539073549|H,1.2095399344,-2 .1298142112,-0.1137359737|H,0.6025230629,-1.1501970587,-1.457648749|C, 1.4801892313,0.0161730896,0.1535615171|H,1.8360986531,-0.1756346111,1. 1878337454|H,2.3916650496,0.1442772684,-0.4630269675|C,0.6755057649,1. 2830526541,0.1512803943|H,1.2581910144,2.1968049386,0.2530833441|C,-0. 6575341354,1.308168928,0.0520614045|H,-1.2136202495,2.2438667451,0.061 2815402|C,-1.4982286555,0.0742564024,-0.1003133442|H,-1.8581782619,0.0 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LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 12:43:08 2017.