Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3108. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc ber ny_DA_AM1 321g v5.chk Default route: MaxDisk=10GB -------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity -------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.53027 -0.68741 0.22983 C -0.42783 -1.4131 -0.49349 C -0.42789 1.4125 -0.49377 C 1.52922 0.68837 0.23079 H 1.42667 -1.22329 1.15107 H 1.42414 1.22242 1.15295 C -1.29364 -0.69742 0.29059 H -1.82924 -1.20612 1.0709 C -1.29449 0.69705 0.2898 H -1.82968 1.20614 1.07013 H -0.35829 2.47862 -0.3812 H -0.35624 -2.47886 -0.37898 H 2.03634 1.22167 -0.55094 H 2.03685 -1.21899 -0.55362 H -0.1223 -1.04518 -1.45151 H -0.12219 1.04361 -1.45132 Add virtual bond connecting atoms C1 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.17D+00. Add virtual bond connecting atoms H13 and H16 Dist= 4.43D+00. Add virtual bond connecting atoms H14 and H15 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.21 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3758 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0738 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3699 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.209 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.37 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.0707 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0736 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0745 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3945 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0745 calculate D2E/DX2 analytically ! ! R17 R(13,16) 2.3456 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.3449 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.1428 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 91.8063 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.953 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9859 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 119.731 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 115.1892 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 101.6014 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 103.4053 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 85.8244 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 119.96 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 120.8592 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 114.6609 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 101.6329 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 103.5058 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 85.8392 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.9542 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 120.8092 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 114.6526 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1631 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 119.9611 calculate D2E/DX2 analytically ! ! A21 A(1,4,13) 119.7261 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 91.8357 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 90.964 calculate D2E/DX2 analytically ! ! A24 A(6,4,13) 115.1927 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 118.9054 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 121.4999 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 118.2648 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 121.4781 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 118.8825 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 118.274 calculate D2E/DX2 analytically ! ! A31 A(4,13,16) 78.8789 calculate D2E/DX2 analytically ! ! A32 A(1,14,15) 78.9469 calculate D2E/DX2 analytically ! ! A33 A(2,15,14) 83.9537 calculate D2E/DX2 analytically ! ! A34 A(3,16,13) 83.8745 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -50.4491 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -175.41 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 70.217 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 72.2516 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -52.7093 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.0824 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,7) -172.5089 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,12) 62.5302 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,15) -51.8428 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0778 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 103.7773 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,13) -102.7244 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.8945 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0394 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,13) 153.4589 calculate D2E/DX2 analytically ! ! D16 D(14,1,4,3) 102.5442 calculate D2E/DX2 analytically ! ! D17 D(14,1,4,6) -153.6007 calculate D2E/DX2 analytically ! ! D18 D(14,1,4,13) -0.1024 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,15) 21.4003 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,15) -91.3794 calculate D2E/DX2 analytically ! ! D21 D(5,1,14,15) 113.8454 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -107.806 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 58.7961 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 5.2426 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 171.8447 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,8) 160.1264 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,9) -33.2715 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,14) 21.2258 calculate D2E/DX2 analytically ! ! D29 D(7,2,15,14) 122.2525 calculate D2E/DX2 analytically ! ! D30 D(12,2,15,14) -81.6163 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 50.576 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -72.1156 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,13) 172.6399 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 175.5863 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,6) 52.8947 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,13) -62.3499 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) -70.043 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,6) 167.2654 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,13) 52.0208 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,7) -58.7106 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,10) 107.7184 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,7) -171.9044 calculate D2E/DX2 analytically ! ! D43 D(11,3,9,10) -5.4753 calculate D2E/DX2 analytically ! ! D44 D(16,3,9,7) 33.3822 calculate D2E/DX2 analytically ! ! D45 D(16,3,9,10) -160.1887 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,13) -21.2733 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,13) -122.3435 calculate D2E/DX2 analytically ! ! D48 D(11,3,16,13) 81.6859 calculate D2E/DX2 analytically ! ! D49 D(1,4,13,16) 91.356 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,16) -21.4531 calculate D2E/DX2 analytically ! ! D51 D(6,4,13,16) -113.9359 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,3) -0.1037 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,10) -166.6126 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,3) 166.5812 calculate D2E/DX2 analytically ! ! D55 D(8,7,9,10) 0.0724 calculate D2E/DX2 analytically ! ! D56 D(4,13,16,3) 49.3566 calculate D2E/DX2 analytically ! ! D57 D(1,14,15,2) -49.2179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530273 -0.687407 0.229832 2 6 0 -0.427826 -1.413102 -0.493492 3 6 0 -0.427888 1.412501 -0.493768 4 6 0 1.529223 0.688371 0.230791 5 1 0 1.426666 -1.223294 1.151070 6 1 0 1.424137 1.222423 1.152950 7 6 0 -1.293635 -0.697417 0.290594 8 1 0 -1.829238 -1.206121 1.070900 9 6 0 -1.294490 0.697052 0.289796 10 1 0 -1.829684 1.206144 1.070128 11 1 0 -0.358287 2.478619 -0.381199 12 1 0 -0.356241 -2.478863 -0.378977 13 1 0 2.036340 1.221665 -0.550940 14 1 0 2.036852 -1.218994 -0.553622 15 1 0 -0.122296 -1.045175 -1.451513 16 1 0 -0.122190 1.043608 -1.451320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209973 0.000000 3 C 2.961014 2.825603 0.000000 4 C 1.375779 2.961556 2.208989 0.000000 5 H 1.070789 2.485911 3.618325 2.124122 0.000000 6 H 2.123879 3.617531 2.485519 1.070809 2.445719 7 C 2.824579 1.369898 2.411741 3.145236 2.901207 8 H 3.501824 2.110478 3.356955 3.946409 3.256936 9 C 3.146364 2.411928 1.369978 2.824343 3.440089 10 H 3.947270 3.357166 2.110305 3.500690 4.063562 11 H 3.736809 3.893962 1.074301 2.672492 4.386122 12 H 2.671872 1.074283 3.893716 3.736062 2.663880 13 H 2.123738 3.607965 2.472268 1.073626 3.040784 14 H 1.073782 2.473041 3.606008 2.123919 1.810613 15 H 2.384513 1.070758 2.655341 2.926234 3.033883 16 H 2.924606 2.654481 1.070719 2.383874 3.782887 6 7 8 9 10 6 H 0.000000 7 C 3.437401 0.000000 8 H 4.060666 1.074490 0.000000 9 C 2.900342 1.394469 2.125593 0.000000 10 H 3.254916 2.125692 2.412265 1.074488 0.000000 11 H 2.666210 3.378370 4.224878 2.121483 2.427046 12 H 4.383613 2.121458 2.427290 3.378462 4.224952 13 H 1.810534 3.934436 4.844296 3.475124 4.192165 14 H 3.041106 3.475182 4.193553 3.934517 4.844374 15 H 3.783739 2.127888 3.049938 2.727921 3.787121 16 H 3.034028 2.727218 3.786408 2.127410 3.049533 11 12 13 14 15 11 H 0.000000 12 H 4.957483 0.000000 13 H 2.709794 4.409980 0.000000 14 H 4.408941 2.710104 2.440661 0.000000 15 H 3.690310 1.805692 3.257193 2.344854 0.000000 16 H 1.805591 3.689512 2.345558 3.253720 2.088783 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 1.530273 0.687408 -0.229832 2 6 0 -0.427827 1.413102 0.493492 3 6 0 -0.427887 -1.412501 0.493768 4 6 0 1.529223 -0.688370 -0.230791 5 1 0 1.426665 1.223295 -1.151070 6 1 0 1.424138 -1.222422 -1.152950 7 6 0 -1.293636 0.697416 -0.290594 8 1 0 -1.829239 1.206120 -1.070900 9 6 0 -1.294490 -0.697053 -0.289796 10 1 0 -1.829683 -1.206145 -1.070128 11 1 0 -0.358285 -2.478619 0.381199 12 1 0 -0.356243 2.478863 0.378977 13 1 0 2.036341 -1.221664 0.550940 14 1 0 2.036851 1.218995 0.553622 15 1 0 -0.122297 1.045175 1.451513 16 1 0 -0.122189 -1.043608 1.451320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453384 3.6240708 2.3540844 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7604719140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116942418368 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.19D-03 Max=3.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.10D-04 Max=6.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.04D-04 Max=8.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.00D-05 Max=1.64D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.84D-07 Max=3.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.20D-08 Max=1.04D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.55D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37028 -1.19166 -1.11541 -0.90027 -0.81825 Alpha occ. eigenvalues -- -0.69360 -0.62501 -0.58652 -0.53852 -0.51490 Alpha occ. eigenvalues -- -0.50240 -0.46627 -0.45632 -0.44331 -0.43038 Alpha occ. eigenvalues -- -0.33325 -0.32596 Alpha virt. eigenvalues -- 0.01843 0.03347 0.10182 0.15705 0.15951 Alpha virt. eigenvalues -- 0.16254 0.16989 0.17553 0.17760 0.19184 Alpha virt. eigenvalues -- 0.19430 0.19668 0.20757 0.20895 0.20934 Alpha virt. eigenvalues -- 0.21821 0.22316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172098 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.210830 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892913 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892966 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.155806 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.881857 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155880 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.881887 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898348 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898340 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.896486 0.000000 0.000000 0.000000 14 H 0.000000 0.896536 0.000000 0.000000 15 H 0.000000 0.000000 0.891354 0.000000 16 H 0.000000 0.000000 0.000000 0.891460 Mulliken charges: 1 1 C -0.211072 2 C -0.172168 3 C -0.172098 4 C -0.210830 5 H 0.107087 6 H 0.107034 7 C -0.155806 8 H 0.118143 9 C -0.155880 10 H 0.118113 11 H 0.101652 12 H 0.101660 13 H 0.103514 14 H 0.103464 15 H 0.108646 16 H 0.108540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000521 2 C 0.038139 3 C 0.038095 4 C -0.000282 7 C -0.037663 9 C -0.037767 APT charges: 1 1 C -0.211072 2 C -0.172168 3 C -0.172098 4 C -0.210830 5 H 0.107087 6 H 0.107034 7 C -0.155806 8 H 0.118143 9 C -0.155880 10 H 0.118113 11 H 0.101652 12 H 0.101660 13 H 0.103514 14 H 0.103464 15 H 0.108646 16 H 0.108540 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000521 2 C 0.038139 3 C 0.038095 4 C -0.000282 7 C -0.037663 9 C -0.037767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5521 Y= 0.0002 Z= 0.0843 Tot= 0.5585 N-N= 1.417604719140D+02 E-N=-2.391788463619D+02 KE=-2.148360165131D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.342 0.020 61.492 9.849 0.010 26.714 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007912790 0.032381117 0.002085174 2 6 -0.021888145 0.003037847 0.005957588 3 6 -0.022112325 -0.003027862 0.005808910 4 6 0.007993178 -0.032448846 0.002212025 5 1 -0.008308523 -0.011817707 0.016333728 6 1 -0.008309279 0.011797673 0.016351459 7 6 0.016115842 -0.013626548 -0.008302449 8 1 -0.012573540 -0.009149086 0.014456727 9 6 0.016378889 0.013626981 -0.008116875 10 1 -0.012655994 0.009134816 0.014416953 11 1 0.004776917 0.017820962 0.004211162 12 1 0.004730899 -0.017829031 0.004184214 13 1 0.003424144 0.011058053 -0.016587770 14 1 0.003400698 -0.010954138 -0.016499372 15 1 0.010522657 0.008133240 -0.018229486 16 1 0.010591793 -0.008137471 -0.018281988 ------------------------------------------------------------------- Cartesian Forces: Max 0.032448846 RMS 0.013486943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024591406 RMS 0.006847722 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04022 0.00103 0.00661 0.00857 0.01134 Eigenvalues --- 0.01315 0.01426 0.01799 0.01988 0.02092 Eigenvalues --- 0.02255 0.02527 0.02649 0.02654 0.02967 Eigenvalues --- 0.03130 0.03715 0.03766 0.04562 0.04695 Eigenvalues --- 0.05016 0.05367 0.05988 0.06238 0.09042 Eigenvalues --- 0.11742 0.11781 0.15190 0.33995 0.34447 Eigenvalues --- 0.36783 0.37309 0.39736 0.40236 0.40478 Eigenvalues --- 0.40771 0.40814 0.41415 0.49849 0.62222 Eigenvalues --- 0.62923 0.75217 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D44 1 0.53426 0.53322 0.17046 -0.17015 -0.15714 D27 D45 D26 A34 A33 1 0.15714 -0.14329 0.14323 0.13907 0.13873 RFO step: Lambda0=4.467431433D-03 Lambda=-1.29889943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.04018046 RMS(Int)= 0.00066714 Iteration 2 RMS(Cart)= 0.00053037 RMS(Int)= 0.00039784 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00039784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17624 0.00462 0.00000 -0.16483 -0.16526 4.01098 R2 2.59985 -0.00477 0.00000 0.01398 0.01437 2.61422 R3 2.02350 0.02077 0.00000 0.03990 0.03990 2.06339 R4 2.02915 0.01894 0.00000 0.03739 0.03683 2.06599 R5 2.58873 0.00221 0.00000 0.01898 0.01877 2.60750 R6 2.03010 0.01845 0.00000 0.03464 0.03464 2.06474 R7 2.02344 0.02109 0.00000 0.04183 0.04212 2.06556 R8 4.17438 0.00465 0.00000 -0.16471 -0.16514 4.00925 R9 2.58888 0.00223 0.00000 0.01894 0.01874 2.60762 R10 2.03014 0.01844 0.00000 0.03462 0.03462 2.06475 R11 2.02337 0.02114 0.00000 0.04192 0.04222 2.06559 R12 2.02354 0.02078 0.00000 0.03991 0.03991 2.06344 R13 2.02886 0.01905 0.00000 0.03762 0.03705 2.06591 R14 2.03049 0.02110 0.00000 0.03852 0.03852 2.06901 R15 2.63517 0.02459 0.00000 0.00249 0.00210 2.63726 R16 2.03049 0.02110 0.00000 0.03852 0.03852 2.06901 R17 4.43246 0.00082 0.00000 -0.02657 -0.02593 4.40653 R18 4.43113 0.00080 0.00000 -0.02703 -0.02639 4.40474 A1 1.90490 0.00356 0.00000 0.01239 0.01279 1.91770 A2 1.60232 -0.00392 0.00000 -0.00393 -0.00380 1.59852 A3 1.58743 -0.00348 0.00000 0.00021 -0.00037 1.58706 A4 2.09415 0.00092 0.00000 -0.00087 -0.00083 2.09332 A5 2.08970 0.00030 0.00000 -0.00274 -0.00282 2.08688 A6 2.01043 0.00034 0.00000 -0.00051 -0.00050 2.00993 A7 1.77328 -0.00472 0.00000 -0.03608 -0.03675 1.73653 A8 1.80476 0.00106 0.00000 -0.01530 -0.01502 1.78974 A9 1.49792 -0.00119 0.00000 0.05673 0.05651 1.55443 A10 2.09370 0.00056 0.00000 -0.00189 -0.00279 2.09090 A11 2.10939 0.00203 0.00000 0.00347 0.00429 2.11368 A12 2.00121 -0.00043 0.00000 -0.00164 -0.00150 1.99971 A13 1.77383 -0.00476 0.00000 -0.03639 -0.03706 1.73677 A14 1.80652 0.00102 0.00000 -0.01641 -0.01614 1.79038 A15 1.49818 -0.00119 0.00000 0.05708 0.05687 1.55505 A16 2.09359 0.00058 0.00000 -0.00180 -0.00275 2.09085 A17 2.10852 0.00207 0.00000 0.00389 0.00471 2.11323 A18 2.00107 -0.00044 0.00000 -0.00166 -0.00148 1.99958 A19 1.90526 0.00356 0.00000 0.01197 0.01236 1.91762 A20 2.09372 0.00092 0.00000 -0.00074 -0.00070 2.09302 A21 2.08961 0.00032 0.00000 -0.00267 -0.00275 2.08687 A22 1.60283 -0.00390 0.00000 -0.00363 -0.00349 1.59934 A23 1.58762 -0.00351 0.00000 0.00009 -0.00048 1.58714 A24 2.01049 0.00033 0.00000 -0.00062 -0.00061 2.00988 A25 2.07529 0.00148 0.00000 0.00735 0.00726 2.08255 A26 2.12057 -0.00014 0.00000 -0.00472 -0.00474 2.11583 A27 2.06411 -0.00114 0.00000 0.00192 0.00178 2.06589 A28 2.12019 -0.00011 0.00000 -0.00450 -0.00453 2.11567 A29 2.07489 0.00151 0.00000 0.00762 0.00752 2.08241 A30 2.06427 -0.00119 0.00000 0.00178 0.00163 2.06590 A31 1.37670 0.00220 0.00000 -0.00535 -0.00525 1.37144 A32 1.37788 0.00219 0.00000 -0.00554 -0.00545 1.37243 A33 1.46527 -0.00072 0.00000 -0.06335 -0.06246 1.40281 A34 1.46389 -0.00072 0.00000 -0.06352 -0.06262 1.40127 D1 -0.88050 -0.00111 0.00000 -0.02113 -0.02115 -0.90165 D2 -3.06148 -0.00013 0.00000 0.00302 0.00257 -3.05891 D3 1.22552 0.00056 0.00000 -0.00783 -0.00821 1.21730 D4 1.26103 -0.00088 0.00000 -0.02056 -0.02037 1.24066 D5 -0.91995 0.00010 0.00000 0.00360 0.00335 -0.91660 D6 -2.91614 0.00079 0.00000 -0.00726 -0.00744 -2.92357 D7 -3.01085 -0.00082 0.00000 -0.02119 -0.02101 -3.03186 D8 1.09136 0.00016 0.00000 0.00297 0.00271 1.09407 D9 -0.90483 0.00085 0.00000 -0.00788 -0.00808 -0.91290 D10 -0.00136 -0.00002 0.00000 -0.00007 -0.00007 -0.00143 D11 1.81125 -0.00205 0.00000 0.00313 0.00359 1.81485 D12 -1.79288 0.00186 0.00000 -0.00683 -0.00633 -1.79921 D13 -1.81330 0.00204 0.00000 -0.00311 -0.00358 -1.81688 D14 -0.00069 0.00000 0.00000 0.00009 0.00009 -0.00060 D15 2.67836 0.00391 0.00000 -0.00988 -0.00983 2.66853 D16 1.78973 -0.00185 0.00000 0.00708 0.00658 1.79631 D17 -2.68084 -0.00389 0.00000 0.01028 0.01024 -2.67060 D18 -0.00179 0.00002 0.00000 0.00032 0.00032 -0.00147 D19 0.37351 0.00355 0.00000 0.01497 0.01460 0.38811 D20 -1.59487 0.00145 0.00000 0.00092 0.00047 -1.59440 D21 1.98698 -0.00241 0.00000 0.01070 0.01021 1.99718 D22 -1.88157 -0.00150 0.00000 -0.00632 -0.00682 -1.88839 D23 1.02618 -0.00067 0.00000 0.01656 0.01588 1.04207 D24 0.09150 -0.00329 0.00000 -0.05202 -0.05198 0.03952 D25 2.99926 -0.00246 0.00000 -0.02914 -0.02927 2.96998 D26 2.79473 0.00230 0.00000 -0.05259 -0.05237 2.74236 D27 -0.58070 0.00314 0.00000 -0.02972 -0.02967 -0.61036 D28 0.37046 0.00335 0.00000 0.01454 0.01544 0.38590 D29 2.13371 -0.00278 0.00000 0.00635 0.00685 2.14056 D30 -1.42447 0.00274 0.00000 0.00566 0.00607 -1.41840 D31 0.88272 0.00112 0.00000 0.02131 0.02131 0.90403 D32 -1.25865 0.00088 0.00000 0.02056 0.02036 -1.23830 D33 3.01313 0.00083 0.00000 0.02130 0.02110 3.03424 D34 3.06456 0.00011 0.00000 -0.00349 -0.00301 3.06155 D35 0.92319 -0.00012 0.00000 -0.00424 -0.00397 0.91922 D36 -1.08821 -0.00017 0.00000 -0.00351 -0.00322 -1.09143 D37 -1.22248 -0.00059 0.00000 0.00750 0.00788 -1.21460 D38 2.91933 -0.00082 0.00000 0.00675 0.00692 2.92626 D39 0.90793 -0.00087 0.00000 0.00748 0.00767 0.91561 D40 -1.02469 0.00062 0.00000 -0.01783 -0.01716 -1.04185 D41 1.88004 0.00152 0.00000 0.00645 0.00696 1.88700 D42 -3.00030 0.00248 0.00000 0.02950 0.02962 -2.97068 D43 -0.09556 0.00337 0.00000 0.05377 0.05374 -0.04183 D44 0.58263 -0.00319 0.00000 0.02879 0.02873 0.61136 D45 -2.79582 -0.00229 0.00000 0.05307 0.05285 -2.74297 D46 -0.37129 -0.00337 0.00000 -0.01448 -0.01538 -0.38667 D47 -2.13530 0.00279 0.00000 -0.00613 -0.00665 -2.14195 D48 1.42569 -0.00280 0.00000 -0.00667 -0.00709 1.41860 D49 1.59446 -0.00148 0.00000 -0.00135 -0.00089 1.59357 D50 -0.37443 -0.00356 0.00000 -0.01484 -0.01446 -0.38888 D51 -1.98856 0.00240 0.00000 -0.01085 -0.01034 -1.99890 D52 -0.00181 0.00004 0.00000 0.00090 0.00090 -0.00091 D53 -2.90794 -0.00120 0.00000 -0.02401 -0.02378 -2.93172 D54 2.90739 0.00121 0.00000 0.02434 0.02411 2.93150 D55 0.00126 -0.00004 0.00000 -0.00057 -0.00056 0.00070 D56 0.86144 -0.00016 0.00000 -0.01818 -0.01860 0.84283 D57 -0.85901 0.00014 0.00000 0.01767 0.01810 -0.84092 Item Value Threshold Converged? Maximum Force 0.024591 0.000450 NO RMS Force 0.006848 0.000300 NO Maximum Displacement 0.153478 0.001800 NO RMS Displacement 0.040355 0.001200 NO Predicted change in Energy=-4.257851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466277 -0.691091 0.224767 2 6 0 -0.392008 -1.413478 -0.503264 3 6 0 -0.392107 1.412681 -0.503763 4 6 0 1.465352 0.692294 0.225679 5 1 0 1.345449 -1.236720 1.162817 6 1 0 1.343207 1.236252 1.164558 7 6 0 -1.248185 -0.698066 0.308572 8 1 0 -1.793953 -1.218116 1.102568 9 6 0 -1.248661 0.697512 0.307999 10 1 0 -1.794227 1.217847 1.101946 11 1 0 -0.296067 2.493236 -0.373396 12 1 0 -0.294713 -2.493754 -0.371590 13 1 0 2.003061 1.232646 -0.557935 14 1 0 2.003573 -1.229720 -0.560370 15 1 0 -0.122643 -1.050759 -1.498568 16 1 0 -0.122640 1.049244 -1.498792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.122521 0.000000 3 C 2.900035 2.826159 0.000000 4 C 1.383385 2.900933 2.121602 0.000000 5 H 1.091902 2.413675 3.579932 2.147952 0.000000 6 H 2.147791 3.579618 2.413656 1.091927 2.472973 7 C 2.715764 1.379830 2.418266 3.050123 2.783311 8 H 3.417220 2.140634 3.386232 3.878359 3.140035 9 C 3.050580 2.418322 1.379895 2.715266 3.346845 10 H 3.878708 3.386264 2.140607 3.415977 3.985745 11 H 3.688305 3.910049 1.092620 2.589378 4.355123 12 H 2.589657 1.092612 3.909884 3.688558 2.573844 13 H 2.145116 3.569497 2.402535 1.093235 3.080780 14 H 1.093274 2.403297 3.567180 2.145156 1.844600 15 H 2.371479 1.093047 2.670353 2.921128 3.045135 16 H 2.919602 2.669950 1.093061 2.371272 3.803298 6 7 8 9 10 6 H 0.000000 7 C 3.345087 0.000000 8 H 3.983659 1.094873 0.000000 9 C 2.782393 1.395578 2.144369 0.000000 10 H 3.138112 2.144371 2.435964 1.094871 0.000000 11 H 2.575370 3.399414 4.265709 2.143912 2.459214 12 H 4.353789 2.143881 2.459291 3.399417 4.265657 13 H 1.844560 3.879314 4.814646 3.407331 4.144250 14 H 3.080987 3.407586 4.145685 3.878829 4.814267 15 H 3.804126 2.158006 3.096319 2.754642 3.834506 16 H 3.045835 2.754361 3.834226 2.157807 3.096202 11 12 13 14 15 11 H 0.000000 12 H 4.986991 0.000000 13 H 2.628522 4.381843 0.000000 14 H 4.379921 2.629741 2.462368 0.000000 15 H 3.722363 1.839001 3.258427 2.330888 0.000000 16 H 1.838941 3.721966 2.331834 3.255011 2.100003 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 1.457668 0.693479 -0.246813 2 6 0 -0.390255 1.412820 0.510040 3 6 0 -0.385688 -1.413335 0.510537 4 6 0 1.459008 -0.689905 -0.247713 5 1 0 1.321361 1.238885 -1.182870 6 1 0 1.323168 -1.234087 -1.184579 7 6 0 -1.257777 0.695978 -0.288378 8 1 0 -1.816689 1.215109 -1.073787 9 6 0 -1.255945 -0.699599 -0.287800 10 1 0 -1.812938 -1.220851 -1.073164 11 1 0 -0.289907 -2.493734 0.378691 12 1 0 -0.296801 2.493252 0.376870 13 1 0 2.009732 -1.229352 0.527440 14 1 0 2.006224 1.233012 0.529870 15 1 0 -0.104841 1.050570 1.501033 16 1 0 -0.101373 -1.049430 1.501254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884807 3.8508016 2.4529861 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2983061892 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc berny_DA_AM1 321g v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000015 -0.007302 -0.000814 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112250145594 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895717 0.003767460 -0.000773508 2 6 -0.000785457 0.000612867 0.000717557 3 6 -0.000894326 -0.000613786 0.000650900 4 6 -0.000876382 -0.003793341 -0.000723644 5 1 -0.001846156 -0.002922367 0.004439417 6 1 -0.001840695 0.002923680 0.004440078 7 6 0.002448507 0.000890467 0.000490233 8 1 -0.003826830 -0.002297823 0.003054847 9 6 0.002580635 -0.000890736 0.000590340 10 1 -0.003867120 0.002296204 0.003030654 11 1 0.001626600 0.004472036 0.001231182 12 1 0.001598506 -0.004475787 0.001208920 13 1 0.001348926 0.003011350 -0.004196288 14 1 0.001346913 -0.002985093 -0.004162718 15 1 0.001928187 0.001958720 -0.004993579 16 1 0.001954408 -0.001953851 -0.005004392 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004392 RMS 0.002665836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005480119 RMS 0.001750412 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05633 0.00103 0.00660 0.00857 0.01134 Eigenvalues --- 0.01319 0.01426 0.01774 0.01987 0.02206 Eigenvalues --- 0.02255 0.02528 0.02648 0.02696 0.02966 Eigenvalues --- 0.03129 0.03764 0.03820 0.04562 0.04692 Eigenvalues --- 0.05014 0.05469 0.05980 0.06235 0.09073 Eigenvalues --- 0.11737 0.11796 0.15186 0.33984 0.34431 Eigenvalues --- 0.36697 0.37289 0.39644 0.40233 0.40489 Eigenvalues --- 0.40660 0.40813 0.41414 0.49629 0.62184 Eigenvalues --- 0.62913 0.74880 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D27 1 0.53663 0.53588 0.16484 -0.16460 0.15362 D44 D45 D26 D51 D21 1 -0.15341 -0.14558 0.14548 0.12775 -0.12761 RFO step: Lambda0=3.109888717D-05 Lambda=-1.10757348D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921307 RMS(Int)= 0.00010512 Iteration 2 RMS(Cart)= 0.00007993 RMS(Int)= 0.00005811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01098 -0.00093 0.00000 -0.00118 -0.00116 4.00983 R2 2.61422 0.00219 0.00000 -0.00115 -0.00118 2.61304 R3 2.06339 0.00548 0.00000 0.01300 0.01300 2.07640 R4 2.06599 0.00495 0.00000 0.01188 0.01187 2.07786 R5 2.60750 0.00390 0.00000 0.00321 0.00322 2.61072 R6 2.06474 0.00471 0.00000 0.01066 0.01066 2.07539 R7 2.06556 0.00534 0.00000 0.01284 0.01282 2.07838 R8 4.00925 -0.00092 0.00000 -0.00042 -0.00039 4.00886 R9 2.60762 0.00390 0.00000 0.00317 0.00318 2.61080 R10 2.06475 0.00471 0.00000 0.01065 0.01065 2.07540 R11 2.06559 0.00535 0.00000 0.01284 0.01282 2.07841 R12 2.06344 0.00548 0.00000 0.01298 0.01298 2.07642 R13 2.06591 0.00498 0.00000 0.01198 0.01197 2.07789 R14 2.06901 0.00521 0.00000 0.01193 0.01193 2.08093 R15 2.63726 0.00327 0.00000 0.00401 0.00403 2.64130 R16 2.06901 0.00522 0.00000 0.01192 0.01192 2.08092 R17 4.40653 -0.00016 0.00000 -0.02834 -0.02836 4.37817 R18 4.40474 -0.00017 0.00000 -0.02753 -0.02754 4.37720 A1 1.91770 0.00071 0.00000 0.00101 0.00101 1.91871 A2 1.59852 -0.00089 0.00000 -0.01518 -0.01518 1.58334 A3 1.58706 -0.00054 0.00000 -0.01182 -0.01177 1.57529 A4 2.09332 0.00024 0.00000 0.00235 0.00228 2.09559 A5 2.08688 -0.00003 0.00000 0.00676 0.00666 2.09354 A6 2.00993 0.00009 0.00000 0.00241 0.00221 2.01214 A7 1.73653 -0.00094 0.00000 -0.00291 -0.00291 1.73363 A8 1.78974 0.00010 0.00000 -0.01374 -0.01372 1.77603 A9 1.55443 -0.00003 0.00000 -0.00603 -0.00602 1.54841 A10 2.09090 0.00007 0.00000 0.00328 0.00317 2.09407 A11 2.11368 0.00044 0.00000 0.00267 0.00263 2.11631 A12 1.99971 -0.00012 0.00000 0.00349 0.00336 2.00308 A13 1.73677 -0.00095 0.00000 -0.00305 -0.00305 1.73372 A14 1.79038 0.00008 0.00000 -0.01432 -0.01430 1.77608 A15 1.55505 -0.00004 0.00000 -0.00628 -0.00627 1.54878 A16 2.09085 0.00007 0.00000 0.00329 0.00316 2.09401 A17 2.11323 0.00046 0.00000 0.00301 0.00297 2.11620 A18 1.99958 -0.00012 0.00000 0.00361 0.00346 2.00305 A19 1.91762 0.00070 0.00000 0.00105 0.00104 1.91866 A20 2.09302 0.00024 0.00000 0.00256 0.00248 2.09550 A21 2.08687 -0.00002 0.00000 0.00671 0.00661 2.09348 A22 1.59934 -0.00088 0.00000 -0.01565 -0.01564 1.58370 A23 1.58714 -0.00055 0.00000 -0.01173 -0.01167 1.57547 A24 2.00988 0.00009 0.00000 0.00243 0.00222 2.01210 A25 2.08255 0.00054 0.00000 0.00527 0.00512 2.08767 A26 2.11583 -0.00010 0.00000 -0.00034 -0.00036 2.11548 A27 2.06589 -0.00034 0.00000 -0.00001 -0.00017 2.06572 A28 2.11567 -0.00009 0.00000 -0.00022 -0.00024 2.11543 A29 2.08241 0.00055 0.00000 0.00540 0.00524 2.08765 A30 2.06590 -0.00035 0.00000 0.00000 -0.00017 2.06573 A31 1.37144 0.00017 0.00000 0.00796 0.00790 1.37935 A32 1.37243 0.00016 0.00000 0.00749 0.00743 1.37986 A33 1.40281 -0.00046 0.00000 0.00193 0.00188 1.40469 A34 1.40127 -0.00046 0.00000 0.00276 0.00272 1.40399 D1 -0.90165 -0.00032 0.00000 -0.00227 -0.00229 -0.90394 D2 -3.05891 -0.00007 0.00000 0.00006 0.00005 -3.05886 D3 1.21730 0.00005 0.00000 -0.00092 -0.00094 1.21636 D4 1.24066 -0.00027 0.00000 -0.00623 -0.00626 1.23440 D5 -0.91660 -0.00002 0.00000 -0.00389 -0.00392 -0.92053 D6 -2.92357 0.00010 0.00000 -0.00487 -0.00491 -2.92849 D7 -3.03186 -0.00023 0.00000 -0.00474 -0.00469 -3.03655 D8 1.09407 0.00002 0.00000 -0.00240 -0.00235 1.09172 D9 -0.91290 0.00014 0.00000 -0.00338 -0.00334 -0.91624 D10 -0.00143 0.00000 0.00000 0.00084 0.00085 -0.00058 D11 1.81485 -0.00052 0.00000 -0.01691 -0.01693 1.79792 D12 -1.79921 0.00023 0.00000 0.01149 0.01150 -1.78771 D13 -1.81688 0.00051 0.00000 0.01813 0.01816 -1.79872 D14 -0.00060 0.00000 0.00000 0.00038 0.00038 -0.00022 D15 2.66853 0.00075 0.00000 0.02878 0.02882 2.69735 D16 1.79631 -0.00023 0.00000 -0.00992 -0.00993 1.78638 D17 -2.67060 -0.00074 0.00000 -0.02767 -0.02770 -2.69830 D18 -0.00147 0.00001 0.00000 0.00073 0.00073 -0.00074 D19 0.38811 0.00101 0.00000 0.00551 0.00554 0.39365 D20 -1.59440 0.00053 0.00000 0.00992 0.01001 -1.58439 D21 1.99718 -0.00022 0.00000 -0.01676 -0.01674 1.98044 D22 -1.88839 -0.00064 0.00000 -0.02608 -0.02610 -1.91449 D23 1.04207 -0.00011 0.00000 0.00102 0.00102 1.04309 D24 0.03952 -0.00113 0.00000 -0.04347 -0.04351 -0.00399 D25 2.96998 -0.00060 0.00000 -0.01638 -0.01639 2.95359 D26 2.74236 -0.00012 0.00000 -0.01769 -0.01771 2.72466 D27 -0.61036 0.00041 0.00000 0.00940 0.00941 -0.60095 D28 0.38590 0.00098 0.00000 0.00588 0.00589 0.39179 D29 2.14056 -0.00010 0.00000 -0.00095 -0.00096 2.13960 D30 -1.41840 0.00090 0.00000 0.02353 0.02355 -1.39485 D31 0.90403 0.00032 0.00000 0.00089 0.00091 0.90494 D32 -1.23830 0.00027 0.00000 0.00482 0.00486 -1.23344 D33 3.03424 0.00023 0.00000 0.00334 0.00330 3.03753 D34 3.06155 0.00007 0.00000 -0.00171 -0.00170 3.05985 D35 0.91922 0.00002 0.00000 0.00222 0.00225 0.92147 D36 -1.09143 -0.00002 0.00000 0.00074 0.00069 -1.09074 D37 -1.21460 -0.00006 0.00000 -0.00075 -0.00072 -1.21532 D38 2.92626 -0.00011 0.00000 0.00319 0.00323 2.92949 D39 0.91561 -0.00015 0.00000 0.00171 0.00167 0.91727 D40 -1.04185 0.00009 0.00000 -0.00140 -0.00141 -1.04326 D41 1.88700 0.00065 0.00000 0.02695 0.02698 1.91398 D42 -2.97068 0.00060 0.00000 0.01680 0.01681 -2.95387 D43 -0.04183 0.00116 0.00000 0.04515 0.04519 0.00337 D44 0.61136 -0.00043 0.00000 -0.01009 -0.01011 0.60125 D45 -2.74297 0.00013 0.00000 0.01826 0.01827 -2.72470 D46 -0.38667 -0.00099 0.00000 -0.00540 -0.00541 -0.39208 D47 -2.14195 0.00010 0.00000 0.00172 0.00173 -2.14022 D48 1.41860 -0.00092 0.00000 -0.02380 -0.02382 1.39478 D49 1.59357 -0.00054 0.00000 -0.00935 -0.00944 1.58414 D50 -0.38888 -0.00102 0.00000 -0.00502 -0.00505 -0.39393 D51 -1.99890 0.00022 0.00000 0.01771 0.01769 -1.98121 D52 -0.00091 0.00002 0.00000 0.00068 0.00068 -0.00023 D53 -2.93172 -0.00064 0.00000 -0.02805 -0.02800 -2.95971 D54 2.93150 0.00064 0.00000 0.02814 0.02809 2.95960 D55 0.00070 -0.00002 0.00000 -0.00059 -0.00058 0.00011 D56 0.84283 -0.00028 0.00000 0.00634 0.00634 0.84918 D57 -0.84092 0.00028 0.00000 -0.00763 -0.00763 -0.84855 Item Value Threshold Converged? Maximum Force 0.005480 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.033156 0.001800 NO RMS Displacement 0.009203 0.001200 NO Predicted change in Energy=-5.477235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468797 -0.690832 0.221756 2 6 0 -0.389891 -1.414979 -0.501696 3 6 0 -0.390391 1.414369 -0.501986 4 6 0 1.468144 0.691929 0.222066 5 1 0 1.332871 -1.241637 1.162744 6 1 0 1.331484 1.242101 1.163334 7 6 0 -1.242772 -0.699241 0.316200 8 1 0 -1.809145 -1.222290 1.102486 9 6 0 -1.243136 0.698472 0.315983 10 1 0 -1.809686 1.221474 1.102165 11 1 0 -0.278521 2.498129 -0.363720 12 1 0 -0.277224 -2.498592 -0.362966 13 1 0 1.996345 1.241267 -0.570580 14 1 0 1.996904 -1.239372 -0.571484 15 1 0 -0.115839 -1.047485 -1.501430 16 1 0 -0.116224 1.046697 -1.501640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121908 0.000000 3 C 2.900389 2.829349 0.000000 4 C 1.382761 2.900895 2.121397 0.000000 5 H 1.098781 2.401732 3.577056 2.154496 0.000000 6 H 2.154450 3.577085 2.401629 1.098795 2.483739 7 C 2.713226 1.381536 2.421431 3.048488 2.764917 8 H 3.435555 2.150537 3.396935 3.896152 3.142653 9 C 3.048544 2.421426 1.381577 2.712914 3.334192 10 H 3.896214 3.396922 2.150560 3.434991 3.993276 11 H 3.683120 3.917124 1.098256 2.579989 4.348854 12 H 2.580404 1.098251 3.917065 3.683476 2.549536 13 H 2.153859 3.571346 2.393988 1.099571 3.099907 14 H 1.099556 2.394264 3.570203 2.153888 1.857012 15 H 2.368046 1.099829 2.671141 2.916334 3.038796 16 H 2.915715 2.671074 1.099845 2.367962 3.799381 6 7 8 9 10 6 H 0.000000 7 C 3.333652 0.000000 8 H 3.992553 1.101183 0.000000 9 C 2.764453 1.397713 2.151344 0.000000 10 H 3.141833 2.151344 2.443765 1.101178 0.000000 11 H 2.549827 3.408115 4.281832 2.152032 2.474496 12 H 4.348600 2.152025 2.474526 3.408105 4.281816 13 H 1.857014 3.878638 4.832186 3.402184 4.157444 14 H 3.100014 3.402238 4.157942 3.878234 4.831873 15 H 3.799726 2.166802 3.110984 2.760825 3.846557 16 H 3.039100 2.760789 3.846526 2.166783 3.110975 11 12 13 14 15 11 H 0.000000 12 H 4.996721 0.000000 13 H 2.607204 4.381639 0.000000 14 H 4.380598 2.607829 2.480639 0.000000 15 H 3.727228 1.851447 3.250567 2.316313 0.000000 16 H 1.851447 3.727141 2.316825 3.249094 2.094182 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 1.456593 0.693032 -0.251681 2 6 0 -0.386924 1.414350 0.512282 3 6 0 -0.383095 -1.414996 0.512531 4 6 0 1.458046 -0.689728 -0.252001 5 1 0 1.299268 1.243615 -1.189459 6 1 0 1.301663 -1.240123 -1.190064 7 6 0 -1.256403 0.697298 -0.286769 8 1 0 -1.840644 1.219469 -1.060464 9 6 0 -1.254627 -0.700415 -0.286570 10 1 0 -1.837445 -1.224294 -1.060176 11 1 0 -0.272623 -2.498586 0.371831 12 1 0 -0.278975 2.498132 0.371140 13 1 0 2.004303 -1.238247 0.528887 14 1 0 2.001092 1.242390 0.529824 15 1 0 -0.090501 1.047290 1.505773 16 1 0 -0.087682 -1.046890 1.505954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756838 3.8546296 2.4523107 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1941939554 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc berny_DA_AM1 321g v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000015 -0.002124 0.000067 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658793014 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490817 0.001227618 0.000155203 2 6 -0.001082297 0.000167048 0.000214527 3 6 -0.001123387 -0.000171757 0.000204409 4 6 0.000514975 -0.001235495 0.000162983 5 1 -0.000153130 -0.000251298 0.000467793 6 1 -0.000145230 0.000251517 0.000467151 7 6 0.000728445 -0.000384095 -0.000228096 8 1 -0.000414530 -0.000229444 0.000236179 9 6 0.000761025 0.000390442 -0.000220085 10 1 -0.000423040 0.000230691 0.000231521 11 1 0.000215632 0.000403249 0.000109890 12 1 0.000209685 -0.000403490 0.000106088 13 1 0.000003288 0.000300739 -0.000394742 14 1 0.000017661 -0.000298888 -0.000390071 15 1 0.000197661 0.000177332 -0.000563486 16 1 0.000202427 -0.000174169 -0.000559263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235495 RMS 0.000468875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556804 RMS 0.000186270 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05663 0.00103 0.00680 0.00857 0.01134 Eigenvalues --- 0.01320 0.01426 0.01870 0.01987 0.02141 Eigenvalues --- 0.02254 0.02551 0.02648 0.02695 0.02966 Eigenvalues --- 0.03130 0.03763 0.03960 0.04583 0.04692 Eigenvalues --- 0.05014 0.05483 0.06014 0.06235 0.09064 Eigenvalues --- 0.11719 0.11779 0.15187 0.33981 0.34419 Eigenvalues --- 0.36439 0.37295 0.39378 0.40182 0.40233 Eigenvalues --- 0.40537 0.40813 0.41414 0.49594 0.62171 Eigenvalues --- 0.62914 0.74865 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D44 1 0.53098 0.52972 0.17663 -0.17569 -0.15455 D27 D51 D21 D26 D45 1 0.15437 0.13340 -0.13271 0.13163 -0.13141 RFO step: Lambda0=1.103773678D-05 Lambda=-1.70849319D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198182 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00983 0.00038 0.00000 -0.00640 -0.00640 4.00342 R2 2.61304 -0.00050 0.00000 0.00058 0.00058 2.61362 R3 2.07640 0.00055 0.00000 0.00166 0.00166 2.07805 R4 2.07786 0.00043 0.00000 0.00126 0.00126 2.07912 R5 2.61072 -0.00025 0.00000 0.00080 0.00080 2.61153 R6 2.07539 0.00043 0.00000 0.00124 0.00124 2.07664 R7 2.07838 0.00056 0.00000 0.00181 0.00181 2.08019 R8 4.00886 0.00040 0.00000 -0.00581 -0.00581 4.00305 R9 2.61080 -0.00027 0.00000 0.00076 0.00076 2.61156 R10 2.07540 0.00043 0.00000 0.00124 0.00124 2.07665 R11 2.07841 0.00055 0.00000 0.00180 0.00180 2.08020 R12 2.07642 0.00054 0.00000 0.00165 0.00165 2.07807 R13 2.07789 0.00043 0.00000 0.00126 0.00126 2.07915 R14 2.08093 0.00049 0.00000 0.00128 0.00128 2.08222 R15 2.64130 0.00049 0.00000 -0.00065 -0.00065 2.64065 R16 2.08092 0.00049 0.00000 0.00129 0.00129 2.08221 R17 4.37817 0.00010 0.00000 -0.00228 -0.00228 4.37589 R18 4.37720 0.00010 0.00000 -0.00156 -0.00156 4.37564 A1 1.91871 0.00006 0.00000 0.00012 0.00012 1.91883 A2 1.58334 -0.00001 0.00000 0.00410 0.00410 1.58745 A3 1.57529 -0.00016 0.00000 -0.00198 -0.00198 1.57331 A4 2.09559 -0.00002 0.00000 -0.00128 -0.00129 2.09431 A5 2.09354 0.00005 0.00000 0.00061 0.00061 2.09415 A6 2.01214 0.00002 0.00000 -0.00028 -0.00028 2.01186 A7 1.73363 -0.00008 0.00000 -0.00003 -0.00003 1.73359 A8 1.77603 -0.00001 0.00000 -0.00233 -0.00233 1.77370 A9 1.54841 -0.00005 0.00000 0.00378 0.00378 1.55219 A10 2.09407 0.00002 0.00000 0.00018 0.00018 2.09425 A11 2.11631 0.00007 0.00000 -0.00019 -0.00019 2.11612 A12 2.00308 -0.00004 0.00000 -0.00053 -0.00053 2.00255 A13 1.73372 -0.00008 0.00000 -0.00008 -0.00008 1.73364 A14 1.77608 -0.00001 0.00000 -0.00233 -0.00233 1.77375 A15 1.54878 -0.00005 0.00000 0.00350 0.00350 1.55228 A16 2.09401 0.00002 0.00000 0.00022 0.00021 2.09423 A17 2.11620 0.00008 0.00000 -0.00010 -0.00011 2.11609 A18 2.00305 -0.00004 0.00000 -0.00052 -0.00052 2.00253 A19 1.91866 0.00006 0.00000 0.00017 0.00017 1.91883 A20 2.09550 -0.00002 0.00000 -0.00122 -0.00122 2.09428 A21 2.09348 0.00005 0.00000 0.00064 0.00064 2.09411 A22 1.58370 -0.00001 0.00000 0.00387 0.00387 1.58757 A23 1.57547 -0.00016 0.00000 -0.00206 -0.00206 1.57341 A24 2.01210 0.00001 0.00000 -0.00026 -0.00026 2.01184 A25 2.08767 0.00004 0.00000 0.00048 0.00047 2.08814 A26 2.11548 0.00000 0.00000 -0.00060 -0.00061 2.11487 A27 2.06572 -0.00002 0.00000 0.00076 0.00075 2.06647 A28 2.11543 0.00000 0.00000 -0.00057 -0.00057 2.11486 A29 2.08765 0.00004 0.00000 0.00049 0.00049 2.08814 A30 2.06573 -0.00003 0.00000 0.00076 0.00075 2.06648 A31 1.37935 0.00014 0.00000 0.00193 0.00193 1.38128 A32 1.37986 0.00014 0.00000 0.00161 0.00161 1.38147 A33 1.40469 0.00000 0.00000 -0.00398 -0.00398 1.40071 A34 1.40399 0.00000 0.00000 -0.00347 -0.00346 1.40053 D1 -0.90394 -0.00001 0.00000 -0.00101 -0.00101 -0.90495 D2 -3.05886 -0.00001 0.00000 -0.00041 -0.00041 -3.05928 D3 1.21636 0.00004 0.00000 -0.00053 -0.00053 1.21584 D4 1.23440 -0.00003 0.00000 -0.00058 -0.00058 1.23382 D5 -0.92053 -0.00002 0.00000 0.00002 0.00002 -0.92051 D6 -2.92849 0.00003 0.00000 -0.00010 -0.00010 -2.92858 D7 -3.03655 -0.00002 0.00000 -0.00084 -0.00085 -3.03739 D8 1.09172 -0.00001 0.00000 -0.00025 -0.00025 1.09147 D9 -0.91624 0.00004 0.00000 -0.00036 -0.00036 -0.91660 D10 -0.00058 0.00000 0.00000 0.00041 0.00041 -0.00017 D11 1.79792 0.00001 0.00000 0.00480 0.00480 1.80272 D12 -1.78771 0.00013 0.00000 0.00258 0.00258 -1.78513 D13 -1.79872 -0.00001 0.00000 -0.00419 -0.00419 -1.80291 D14 -0.00022 0.00000 0.00000 0.00019 0.00019 -0.00003 D15 2.69735 0.00012 0.00000 -0.00203 -0.00203 2.69531 D16 1.78638 -0.00013 0.00000 -0.00169 -0.00169 1.78469 D17 -2.69830 -0.00012 0.00000 0.00270 0.00270 -2.69561 D18 -0.00074 0.00000 0.00000 0.00047 0.00047 -0.00027 D19 0.39365 0.00008 0.00000 0.00053 0.00053 0.39418 D20 -1.58439 0.00009 0.00000 0.00148 0.00148 -1.58291 D21 1.98044 -0.00001 0.00000 0.00413 0.00413 1.98457 D22 -1.91449 -0.00010 0.00000 -0.00384 -0.00384 -1.91833 D23 1.04309 -0.00002 0.00000 0.00024 0.00024 1.04333 D24 -0.00399 -0.00015 0.00000 -0.00662 -0.00662 -0.01061 D25 2.95359 -0.00007 0.00000 -0.00255 -0.00255 2.95105 D26 2.72466 -0.00001 0.00000 -0.00827 -0.00827 2.71639 D27 -0.60095 0.00008 0.00000 -0.00419 -0.00419 -0.60514 D28 0.39179 0.00006 0.00000 0.00079 0.00080 0.39258 D29 2.13960 -0.00005 0.00000 0.00305 0.00305 2.14266 D30 -1.39485 0.00010 0.00000 0.00164 0.00164 -1.39320 D31 0.90494 0.00002 0.00000 0.00029 0.00030 0.90523 D32 -1.23344 0.00003 0.00000 -0.00012 -0.00012 -1.23356 D33 3.03753 0.00002 0.00000 0.00014 0.00014 3.03767 D34 3.05985 0.00001 0.00000 -0.00028 -0.00028 3.05957 D35 0.92147 0.00002 0.00000 -0.00069 -0.00069 0.92078 D36 -1.09074 0.00001 0.00000 -0.00044 -0.00044 -1.09118 D37 -1.21532 -0.00005 0.00000 -0.00022 -0.00022 -1.21554 D38 2.92949 -0.00003 0.00000 -0.00063 -0.00063 2.92885 D39 0.91727 -0.00004 0.00000 -0.00038 -0.00038 0.91690 D40 -1.04326 0.00002 0.00000 -0.00011 -0.00011 -1.04337 D41 1.91398 0.00011 0.00000 0.00425 0.00425 1.91823 D42 -2.95387 0.00007 0.00000 0.00269 0.00269 -2.95117 D43 0.00337 0.00016 0.00000 0.00706 0.00706 0.01042 D44 0.60125 -0.00008 0.00000 0.00398 0.00398 0.60523 D45 -2.72470 0.00001 0.00000 0.00834 0.00834 -2.71636 D46 -0.39208 -0.00006 0.00000 -0.00059 -0.00059 -0.39267 D47 -2.14022 0.00005 0.00000 -0.00263 -0.00263 -2.14285 D48 1.39478 -0.00010 0.00000 -0.00157 -0.00157 1.39321 D49 1.58414 -0.00009 0.00000 -0.00126 -0.00126 1.58287 D50 -0.39393 -0.00008 0.00000 -0.00033 -0.00033 -0.39426 D51 -1.98121 0.00001 0.00000 -0.00364 -0.00364 -1.98484 D52 -0.00023 0.00000 0.00000 0.00014 0.00014 -0.00009 D53 -2.95971 -0.00009 0.00000 -0.00414 -0.00414 -2.96386 D54 2.95960 0.00010 0.00000 0.00414 0.00414 2.96374 D55 0.00011 0.00000 0.00000 -0.00014 -0.00014 -0.00003 D56 0.84918 0.00002 0.00000 -0.00105 -0.00105 0.84813 D57 -0.84855 -0.00002 0.00000 0.00058 0.00058 -0.84797 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.007855 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-3.022498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467042 -0.691066 0.221809 2 6 0 -0.388242 -1.414241 -0.501425 3 6 0 -0.388979 1.413802 -0.501586 4 6 0 1.466538 0.692002 0.221850 5 1 0 1.334628 -1.240888 1.164895 6 1 0 1.333695 1.241646 1.164989 7 6 0 -1.241806 -0.699089 0.316989 8 1 0 -1.811506 -1.223272 1.101065 9 6 0 -1.242215 0.698282 0.316881 10 1 0 -1.812239 1.222257 1.100856 11 1 0 -0.274549 2.497807 -0.362120 12 1 0 -0.273067 -2.498134 -0.361735 13 1 0 1.993354 1.242067 -0.572136 14 1 0 1.994030 -1.240729 -0.572324 15 1 0 -0.117223 -1.047544 -1.503333 16 1 0 -0.117747 1.047110 -1.503445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118521 0.000000 3 C 2.898031 2.828043 0.000000 4 C 1.383068 2.898206 2.118324 0.000000 5 H 1.099659 2.403114 3.577060 2.154716 0.000000 6 H 2.154703 3.577113 2.403063 1.099666 2.482534 7 C 2.710532 1.381961 2.421092 3.046196 2.765954 8 H 3.435871 2.151772 3.397974 3.897032 3.146831 9 C 3.046210 2.421084 1.381980 2.710426 3.334610 10 H 3.897077 3.397969 2.151785 3.435723 3.996743 11 H 3.680084 3.916178 1.098914 2.575526 4.347306 12 H 2.575655 1.098910 3.916151 3.680185 2.548715 13 H 2.155077 3.568329 2.389557 1.100237 3.101011 14 H 1.100224 2.389635 3.567950 2.155089 1.858155 15 H 2.369195 1.100789 2.671249 2.917289 3.043796 16 H 2.917072 2.671228 1.100796 2.369114 3.803205 6 7 8 9 10 6 H 0.000000 7 C 3.334481 0.000000 8 H 3.996523 1.101862 0.000000 9 C 2.765835 1.397371 2.152070 0.000000 10 H 3.146647 2.152072 2.445529 1.101860 0.000000 11 H 2.548813 3.408360 4.283640 2.153070 2.476251 12 H 4.347243 2.153064 2.476257 3.408349 4.283635 13 H 1.858159 3.876196 4.832645 3.399259 4.157142 14 H 3.101045 3.399248 4.157240 3.876045 4.832547 15 H 3.803353 2.167875 3.111971 2.761647 3.847970 16 H 3.043857 2.761648 3.847977 2.167878 3.111971 11 12 13 14 15 11 H 0.000000 12 H 4.995941 0.000000 13 H 2.600840 4.378360 0.000000 14 H 4.378046 2.600989 2.482796 0.000000 15 H 3.727818 1.852497 3.250228 2.315488 0.000000 16 H 1.852494 3.727785 2.315619 3.249737 2.094653 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 1.455103 0.692145 -0.252015 2 6 0 -0.384156 1.413897 0.512399 3 6 0 -0.382746 -1.414146 0.512465 4 6 0 1.455646 -0.690923 -0.252100 5 1 0 1.301296 1.241888 -1.191896 6 1 0 1.302242 -1.240646 -1.192067 7 6 0 -1.255198 0.698116 -0.286825 8 1 0 -1.842621 1.221884 -1.057993 9 6 0 -1.254545 -0.699255 -0.286763 10 1 0 -1.841496 -1.223645 -1.057865 11 1 0 -0.270629 -2.498061 0.370442 12 1 0 -0.272943 2.497880 0.370220 13 1 0 2.000437 -1.240606 0.529932 14 1 0 1.999235 1.242190 0.530202 15 1 0 -0.090606 1.047383 1.508006 16 1 0 -0.089540 -1.047271 1.508048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765339 3.8600189 2.4552053 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2067463865 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc berny_DA_AM1 321g v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000169 0.000385 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654480379 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201802 -0.000239633 -0.000117531 2 6 0.000307839 -0.000017806 0.000039306 3 6 0.000291590 0.000014897 0.000036680 4 6 -0.000186954 0.000240178 -0.000115895 5 1 -0.000026600 0.000000996 -0.000017748 6 1 -0.000024744 -0.000001746 -0.000019100 7 6 -0.000080939 0.000188712 0.000121636 8 1 -0.000024247 0.000006394 -0.000035845 9 6 -0.000071380 -0.000183674 0.000118693 10 1 -0.000025095 -0.000005878 -0.000035940 11 1 -0.000010726 -0.000004526 -0.000004990 12 1 -0.000013513 0.000002493 -0.000007205 13 1 0.000051695 -0.000011051 0.000013654 14 1 0.000059853 0.000009764 0.000011880 15 1 -0.000022331 -0.000002970 0.000005282 16 1 -0.000022646 0.000003849 0.000007123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307839 RMS 0.000104614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173622 RMS 0.000040682 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07052 0.00105 0.00729 0.00857 0.01133 Eigenvalues --- 0.01295 0.01426 0.01775 0.01987 0.02254 Eigenvalues --- 0.02445 0.02648 0.02669 0.02838 0.02966 Eigenvalues --- 0.03129 0.03763 0.03916 0.04608 0.04691 Eigenvalues --- 0.05014 0.05466 0.06018 0.06235 0.09069 Eigenvalues --- 0.11716 0.11779 0.15186 0.33978 0.34417 Eigenvalues --- 0.36445 0.37294 0.39408 0.40229 0.40234 Eigenvalues --- 0.40537 0.40813 0.41414 0.49616 0.62167 Eigenvalues --- 0.62914 0.74827 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D45 1 0.53545 0.53350 -0.16448 0.16213 -0.15510 D26 D27 D44 R2 A33 1 0.15492 0.15426 -0.15349 -0.12611 0.12600 RFO step: Lambda0=1.384680758D-06 Lambda=-1.09049978D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064767 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00342 -0.00017 0.00000 0.00168 0.00168 4.00511 R2 2.61362 0.00017 0.00000 -0.00032 -0.00032 2.61330 R3 2.07805 -0.00001 0.00000 -0.00004 -0.00004 2.07802 R4 2.07912 0.00001 0.00000 0.00000 0.00000 2.07912 R5 2.61153 0.00016 0.00000 -0.00021 -0.00021 2.61132 R6 2.07664 0.00000 0.00000 -0.00003 -0.00003 2.07661 R7 2.08019 0.00000 0.00000 -0.00004 -0.00004 2.08015 R8 4.00305 -0.00017 0.00000 0.00190 0.00190 4.00495 R9 2.61156 0.00015 0.00000 -0.00023 -0.00023 2.61133 R10 2.07665 -0.00001 0.00000 -0.00004 -0.00004 2.07661 R11 2.08020 0.00000 0.00000 -0.00005 -0.00005 2.08016 R12 2.07807 -0.00001 0.00000 -0.00004 -0.00004 2.07802 R13 2.07915 0.00000 0.00000 -0.00001 -0.00001 2.07914 R14 2.08222 -0.00002 0.00000 -0.00003 -0.00003 2.08219 R15 2.64065 -0.00012 0.00000 0.00023 0.00023 2.64088 R16 2.08221 -0.00002 0.00000 -0.00002 -0.00002 2.08219 R17 4.37589 -0.00003 0.00000 0.00057 0.00057 4.37645 R18 4.37564 -0.00003 0.00000 0.00077 0.00077 4.37641 A1 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A2 1.58745 -0.00003 0.00000 -0.00202 -0.00202 1.58543 A3 1.57331 0.00005 0.00000 0.00082 0.00082 1.57414 A4 2.09431 0.00001 0.00000 0.00029 0.00029 2.09459 A5 2.09415 -0.00002 0.00000 0.00009 0.00009 2.09424 A6 2.01186 0.00000 0.00000 0.00013 0.00013 2.01200 A7 1.73359 0.00001 0.00000 0.00029 0.00029 1.73388 A8 1.77370 0.00001 0.00000 0.00031 0.00031 1.77401 A9 1.55219 0.00001 0.00000 -0.00136 -0.00136 1.55082 A10 2.09425 0.00000 0.00000 0.00016 0.00016 2.09441 A11 2.11612 -0.00001 0.00000 0.00004 0.00004 2.11616 A12 2.00255 0.00000 0.00000 0.00008 0.00008 2.00263 A13 1.73364 0.00001 0.00000 0.00028 0.00028 1.73393 A14 1.77375 0.00001 0.00000 0.00027 0.00027 1.77402 A15 1.55228 0.00001 0.00000 -0.00142 -0.00142 1.55086 A16 2.09423 0.00000 0.00000 0.00017 0.00017 2.09439 A17 2.11609 -0.00001 0.00000 0.00006 0.00006 2.11615 A18 2.00253 0.00000 0.00000 0.00009 0.00009 2.00262 A19 1.91883 0.00000 0.00000 0.00002 0.00002 1.91885 A20 2.09428 0.00001 0.00000 0.00031 0.00031 2.09459 A21 2.09411 -0.00002 0.00000 0.00010 0.00010 2.09421 A22 1.58757 -0.00003 0.00000 -0.00213 -0.00213 1.58544 A23 1.57341 0.00005 0.00000 0.00080 0.00080 1.57421 A24 2.01184 0.00000 0.00000 0.00015 0.00015 2.01199 A25 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A26 2.11487 0.00000 0.00000 0.00021 0.00021 2.11508 A27 2.06647 0.00000 0.00000 -0.00013 -0.00013 2.06634 A28 2.11486 0.00000 0.00000 0.00022 0.00022 2.11508 A29 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A30 2.06648 0.00000 0.00000 -0.00014 -0.00014 2.06634 A31 1.38128 -0.00005 0.00000 -0.00074 -0.00074 1.38054 A32 1.38147 -0.00005 0.00000 -0.00088 -0.00088 1.38059 A33 1.40071 -0.00001 0.00000 0.00117 0.00117 1.40189 A34 1.40053 -0.00001 0.00000 0.00134 0.00134 1.40187 D1 -0.90495 0.00001 0.00000 0.00027 0.00027 -0.90469 D2 -3.05928 0.00000 0.00000 -0.00011 -0.00011 -3.05939 D3 1.21584 -0.00001 0.00000 0.00008 0.00008 1.21592 D4 1.23382 0.00000 0.00000 -0.00031 -0.00031 1.23351 D5 -0.92051 0.00000 0.00000 -0.00069 -0.00069 -0.92120 D6 -2.92858 -0.00001 0.00000 -0.00050 -0.00050 -2.92908 D7 -3.03739 0.00000 0.00000 -0.00018 -0.00018 -3.03757 D8 1.09147 0.00000 0.00000 -0.00056 -0.00056 1.09091 D9 -0.91660 -0.00001 0.00000 -0.00037 -0.00037 -0.91697 D10 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 D11 1.80272 -0.00003 0.00000 -0.00233 -0.00233 1.80038 D12 -1.78513 -0.00005 0.00000 -0.00087 -0.00087 -1.78600 D13 -1.80291 0.00004 0.00000 0.00259 0.00259 -1.80032 D14 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D15 2.69531 -0.00002 0.00000 0.00153 0.00153 2.69684 D16 1.78469 0.00005 0.00000 0.00127 0.00127 1.78596 D17 -2.69561 0.00002 0.00000 -0.00126 -0.00126 -2.69686 D18 -0.00027 0.00000 0.00000 0.00020 0.00020 -0.00006 D19 0.39418 0.00001 0.00000 0.00009 0.00009 0.39427 D20 -1.58291 -0.00002 0.00000 -0.00044 -0.00045 -1.58336 D21 1.98457 0.00000 0.00000 -0.00175 -0.00175 1.98282 D22 -1.91833 -0.00002 0.00000 -0.00118 -0.00118 -1.91951 D23 1.04333 0.00000 0.00000 -0.00034 -0.00034 1.04299 D24 -0.01061 0.00000 0.00000 -0.00055 -0.00055 -0.01116 D25 2.95105 0.00001 0.00000 0.00029 0.00029 2.95134 D26 2.71639 -0.00003 0.00000 0.00025 0.00025 2.71664 D27 -0.60514 -0.00002 0.00000 0.00109 0.00109 -0.60405 D28 0.39258 0.00001 0.00000 -0.00004 -0.00004 0.39254 D29 2.14266 0.00002 0.00000 -0.00053 -0.00053 2.14212 D30 -1.39320 -0.00001 0.00000 0.00025 0.00025 -1.39295 D31 0.90523 0.00000 0.00000 -0.00059 -0.00059 0.90465 D32 -1.23356 0.00000 0.00000 0.00001 0.00001 -1.23355 D33 3.03767 0.00000 0.00000 -0.00013 -0.00013 3.03754 D34 3.05957 0.00000 0.00000 -0.00022 -0.00022 3.05935 D35 0.92078 0.00000 0.00000 0.00038 0.00038 0.92116 D36 -1.09118 0.00000 0.00000 0.00024 0.00024 -1.09094 D37 -1.21554 0.00001 0.00000 -0.00042 -0.00041 -1.21596 D38 2.92885 0.00001 0.00000 0.00018 0.00018 2.92903 D39 0.91690 0.00001 0.00000 0.00004 0.00004 0.91694 D40 -1.04337 0.00000 0.00000 0.00037 0.00037 -1.04300 D41 1.91823 0.00002 0.00000 0.00125 0.00125 1.91948 D42 -2.95117 -0.00001 0.00000 -0.00020 -0.00020 -2.95138 D43 0.01042 0.00001 0.00000 0.00068 0.00068 0.01110 D44 0.60523 0.00002 0.00000 -0.00112 -0.00112 0.60411 D45 -2.71636 0.00003 0.00000 -0.00024 -0.00024 -2.71660 D46 -0.39267 -0.00001 0.00000 0.00014 0.00014 -0.39253 D47 -2.14285 -0.00002 0.00000 0.00067 0.00067 -2.14218 D48 1.39321 0.00001 0.00000 -0.00022 -0.00022 1.39299 D49 1.58287 0.00002 0.00000 0.00055 0.00055 1.58342 D50 -0.39426 -0.00001 0.00000 0.00000 0.00000 -0.39426 D51 -1.98484 0.00000 0.00000 0.00198 0.00198 -1.98286 D52 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D53 -2.96386 -0.00002 0.00000 -0.00082 -0.00082 -2.96468 D54 2.96374 0.00002 0.00000 0.00092 0.00092 2.96466 D55 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D56 0.84813 -0.00002 0.00000 0.00029 0.00029 0.84842 D57 -0.84797 0.00002 0.00000 -0.00053 -0.00053 -0.84849 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy= 1.471034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467924 -0.691005 0.221420 2 6 0 -0.388556 -1.414466 -0.501070 3 6 0 -0.389387 1.414084 -0.501177 4 6 0 1.467484 0.691893 0.221333 5 1 0 1.333742 -1.240998 1.164135 6 1 0 1.332991 1.241913 1.163991 7 6 0 -1.241912 -0.699162 0.317240 8 1 0 -1.812270 -1.223241 1.100888 9 6 0 -1.242333 0.698330 0.317182 10 1 0 -1.813004 1.222131 1.100786 11 1 0 -0.275150 2.498100 -0.361785 12 1 0 -0.273621 -2.498393 -0.361581 13 1 0 1.994569 1.241950 -0.572473 14 1 0 1.995296 -1.240848 -0.572335 15 1 0 -0.116709 -1.047456 -1.502614 16 1 0 -0.117350 1.047177 -1.502711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119411 0.000000 3 C 2.898819 2.828550 0.000000 4 C 1.382898 2.898879 2.119327 0.000000 5 H 1.099640 2.401938 3.576576 2.154723 0.000000 6 H 2.154720 3.576661 2.401877 1.099643 2.482911 7 C 2.711542 1.381849 2.421243 3.047140 2.764924 8 H 3.437501 2.151696 3.398043 3.898479 3.146697 9 C 3.047115 2.421234 1.381858 2.711519 3.333838 10 H 3.898444 3.398034 2.151701 3.437469 3.996627 11 H 3.680872 3.916686 1.098895 2.576661 4.347161 12 H 2.576727 1.098892 3.916678 3.680919 2.548032 13 H 2.154979 3.569443 2.391225 1.100231 3.101214 14 H 1.100225 2.391228 3.569375 2.154990 1.858219 15 H 2.368631 1.100767 2.671407 2.916676 3.041844 16 H 2.916676 2.671427 1.100771 2.368597 3.801773 6 7 8 9 10 6 H 0.000000 7 C 3.333900 0.000000 8 H 3.996703 1.101849 0.000000 9 C 2.764934 1.397492 2.152083 0.000000 10 H 3.146692 2.152082 2.445372 1.101848 0.000000 11 H 2.547963 3.408546 4.283752 2.153047 2.476329 12 H 4.347236 2.153048 2.476341 3.408542 4.283750 13 H 1.858223 3.877411 4.834183 3.400667 4.159063 14 H 3.101222 3.400629 4.159031 3.877356 4.834123 15 H 3.801793 2.167778 3.111921 2.761604 3.847875 16 H 3.041827 2.761624 3.847894 2.167785 3.111921 11 12 13 14 15 11 H 0.000000 12 H 4.996493 0.000000 13 H 2.602676 4.379421 0.000000 14 H 4.379382 2.602657 2.482798 0.000000 15 H 3.727944 1.852510 3.250236 2.315898 0.000000 16 H 1.852509 3.727957 2.315918 3.250220 2.094634 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 1.455971 0.691749 -0.252100 2 6 0 -0.384069 1.414204 0.512241 3 6 0 -0.383405 -1.414346 0.512235 4 6 0 1.456262 -0.691149 -0.252068 5 1 0 1.300203 1.241704 -1.191512 6 1 0 1.300766 -1.241207 -1.191468 7 6 0 -1.255343 0.698478 -0.286585 8 1 0 -1.843562 1.222283 -1.057104 9 6 0 -1.255026 -0.699014 -0.286583 10 1 0 -1.843004 -1.223089 -1.057099 11 1 0 -0.271779 -2.498296 0.370244 12 1 0 -0.272892 2.498197 0.370238 13 1 0 2.001462 -1.240954 0.529584 14 1 0 2.000876 1.241844 0.529545 15 1 0 -0.089438 1.047304 1.507362 16 1 0 -0.088971 -1.047330 1.507375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764932 3.8579276 2.4539017 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1978253364 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc berny_DA_AM1 321g v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000080 0.000116 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654662407 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019659 0.000022336 0.000020795 2 6 -0.000031006 -0.000002639 -0.000015639 3 6 -0.000038436 0.000001047 -0.000016467 4 6 0.000026558 -0.000022224 0.000021711 5 1 0.000006209 0.000002869 -0.000000453 6 1 0.000006905 -0.000003523 -0.000000950 7 6 0.000019110 -0.000021409 -0.000006999 8 1 0.000002387 0.000002744 -0.000002599 9 6 0.000023083 0.000024424 -0.000009101 10 1 0.000002058 -0.000002465 -0.000002572 11 1 0.000004356 -0.000008180 0.000003967 12 1 0.000003261 0.000007399 0.000003642 13 1 -0.000023101 -0.000000594 0.000001449 14 1 -0.000019417 0.000000324 -0.000000096 15 1 -0.000000673 -0.000000709 0.000000818 16 1 -0.000000952 0.000000600 0.000002494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038436 RMS 0.000013907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028847 RMS 0.000006179 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07236 0.00106 0.00754 0.00856 0.01133 Eigenvalues --- 0.01349 0.01426 0.01858 0.01988 0.02253 Eigenvalues --- 0.02460 0.02648 0.02663 0.02966 0.03129 Eigenvalues --- 0.03175 0.03763 0.03974 0.04658 0.04691 Eigenvalues --- 0.05014 0.05449 0.06081 0.06235 0.09067 Eigenvalues --- 0.11715 0.11776 0.15187 0.33979 0.34418 Eigenvalues --- 0.36473 0.37294 0.39416 0.40213 0.40233 Eigenvalues --- 0.40537 0.40813 0.41414 0.49721 0.62175 Eigenvalues --- 0.62913 0.74926 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D27 1 0.52835 0.52763 -0.17085 0.17059 0.15776 D44 D45 D26 D21 D51 1 -0.15745 -0.15105 0.15087 -0.13427 0.13390 RFO step: Lambda0=1.391847696D-08 Lambda=-4.68710397D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013076 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00511 0.00001 0.00000 -0.00023 -0.00023 4.00488 R2 2.61330 -0.00002 0.00000 0.00003 0.00003 2.61333 R3 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R4 2.07912 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R5 2.61132 -0.00002 0.00000 0.00002 0.00002 2.61134 R6 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00495 0.00002 0.00000 -0.00015 -0.00015 4.00479 R9 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R10 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07660 R11 2.08016 -0.00001 0.00000 0.00000 0.00000 2.08015 R12 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07802 R13 2.07914 -0.00001 0.00000 -0.00002 -0.00002 2.07912 R14 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R15 2.64088 0.00001 0.00000 -0.00003 -0.00003 2.64085 R16 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R17 4.37645 0.00000 0.00000 -0.00030 -0.00030 4.37615 R18 4.37641 0.00000 0.00000 -0.00030 -0.00030 4.37612 A1 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A2 1.58543 0.00001 0.00000 0.00030 0.00030 1.58573 A3 1.57414 -0.00001 0.00000 -0.00024 -0.00024 1.57389 A4 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09456 A5 2.09424 0.00000 0.00000 0.00001 0.00001 2.09424 A6 2.01200 0.00000 0.00000 0.00000 0.00000 2.01200 A7 1.73388 -0.00001 0.00000 -0.00013 -0.00013 1.73375 A8 1.77401 0.00000 0.00000 -0.00005 -0.00005 1.77396 A9 1.55082 0.00000 0.00000 0.00023 0.00023 1.55106 A10 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A11 2.11616 0.00000 0.00000 0.00000 0.00000 2.11615 A12 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A13 1.73393 -0.00001 0.00000 -0.00016 -0.00016 1.73376 A14 1.77402 0.00000 0.00000 -0.00006 -0.00006 1.77396 A15 1.55086 0.00000 0.00000 0.00022 0.00022 1.55109 A16 2.09439 0.00000 0.00000 -0.00002 -0.00002 2.09438 A17 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A18 2.00262 0.00000 0.00000 0.00003 0.00003 2.00264 A19 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A20 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09455 A21 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A22 1.58544 0.00001 0.00000 0.00033 0.00033 1.58577 A23 1.57421 -0.00001 0.00000 -0.00031 -0.00031 1.57389 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A25 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A26 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A27 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A28 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A29 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A30 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A31 1.38054 0.00001 0.00000 0.00027 0.00027 1.38081 A32 1.38059 0.00001 0.00000 0.00025 0.00025 1.38084 A33 1.40189 0.00000 0.00000 -0.00020 -0.00020 1.40169 A34 1.40187 0.00000 0.00000 -0.00023 -0.00023 1.40164 D1 -0.90469 0.00000 0.00000 -0.00004 -0.00004 -0.90473 D2 -3.05939 0.00000 0.00000 0.00005 0.00005 -3.05934 D3 1.21592 0.00000 0.00000 -0.00002 -0.00002 1.21590 D4 1.23351 0.00000 0.00000 0.00005 0.00005 1.23356 D5 -0.92120 0.00000 0.00000 0.00014 0.00014 -0.92105 D6 -2.92908 0.00000 0.00000 0.00008 0.00008 -2.92900 D7 -3.03757 0.00000 0.00000 0.00005 0.00005 -3.03752 D8 1.09091 0.00000 0.00000 0.00014 0.00014 1.09105 D9 -0.91697 0.00000 0.00000 0.00008 0.00008 -0.91689 D10 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D11 1.80038 0.00001 0.00000 0.00035 0.00035 1.80073 D12 -1.78600 0.00001 0.00000 0.00032 0.00032 -1.78568 D13 -1.80032 -0.00001 0.00000 -0.00043 -0.00043 -1.80075 D14 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D15 2.69684 0.00000 0.00000 -0.00005 -0.00005 2.69679 D16 1.78596 -0.00001 0.00000 -0.00035 -0.00035 1.78561 D17 -2.69686 0.00000 0.00000 0.00005 0.00005 -2.69681 D18 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D19 0.39427 0.00000 0.00000 -0.00002 -0.00002 0.39426 D20 -1.58336 0.00000 0.00000 0.00012 0.00012 -1.58324 D21 1.98282 0.00000 0.00000 0.00021 0.00021 1.98303 D22 -1.91951 0.00000 0.00000 0.00014 0.00014 -1.91937 D23 1.04299 0.00000 0.00000 0.00011 0.00011 1.04310 D24 -0.01116 0.00000 0.00000 -0.00002 -0.00002 -0.01118 D25 2.95134 0.00000 0.00000 -0.00005 -0.00005 2.95129 D26 2.71664 0.00000 0.00000 -0.00006 -0.00006 2.71658 D27 -0.60405 0.00000 0.00000 -0.00009 -0.00009 -0.60413 D28 0.39254 0.00000 0.00000 0.00001 0.00001 0.39256 D29 2.14212 -0.00001 0.00000 0.00000 0.00000 2.14213 D30 -1.39295 0.00000 0.00000 -0.00004 -0.00004 -1.39299 D31 0.90465 0.00000 0.00000 0.00014 0.00014 0.90479 D32 -1.23355 0.00000 0.00000 0.00003 0.00003 -1.23351 D33 3.03754 0.00000 0.00000 0.00003 0.00003 3.03757 D34 3.05935 0.00000 0.00000 0.00005 0.00005 3.05940 D35 0.92116 0.00000 0.00000 -0.00006 -0.00006 0.92110 D36 -1.09094 0.00000 0.00000 -0.00006 -0.00006 -1.09100 D37 -1.21596 0.00000 0.00000 0.00012 0.00012 -1.21584 D38 2.92903 0.00000 0.00000 0.00001 0.00001 2.92905 D39 0.91694 0.00000 0.00000 0.00001 0.00001 0.91695 D40 -1.04300 0.00000 0.00000 -0.00012 -0.00012 -1.04311 D41 1.91948 0.00000 0.00000 -0.00013 -0.00013 1.91935 D42 -2.95138 0.00000 0.00000 0.00007 0.00007 -2.95131 D43 0.01110 0.00000 0.00000 0.00005 0.00005 0.01115 D44 0.60411 0.00000 0.00000 0.00005 0.00005 0.60416 D45 -2.71660 0.00000 0.00000 0.00003 0.00003 -2.71657 D46 -0.39253 0.00000 0.00000 -0.00004 -0.00004 -0.39258 D47 -2.14218 0.00001 0.00000 0.00001 0.00001 -2.14217 D48 1.39299 0.00000 0.00000 0.00000 0.00000 1.39299 D49 1.58342 0.00000 0.00000 -0.00020 -0.00020 1.58322 D50 -0.39426 0.00000 0.00000 -0.00001 -0.00001 -0.39427 D51 -1.98286 0.00000 0.00000 -0.00023 -0.00023 -1.98309 D52 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D53 -2.96468 0.00000 0.00000 0.00002 0.00002 -2.96465 D54 2.96466 0.00000 0.00000 -0.00002 -0.00002 2.96464 D55 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 0.84842 0.00000 0.00000 0.00003 0.00003 0.84846 D57 -0.84849 0.00000 0.00000 0.00007 0.00007 -0.84843 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.647629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1194 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3819 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R17 R(13,16) 2.3159 -DE/DX = 0.0 ! ! R18 R(14,15) 2.3159 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9408 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.8383 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.1913 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0114 -DE/DX = 0.0 ! ! A5 A(4,1,14) 119.9909 -DE/DX = 0.0 ! ! A6 A(5,1,14) 115.279 -DE/DX = 0.0 ! ! A7 A(1,2,7) 99.3443 -DE/DX = 0.0 ! ! A8 A(1,2,12) 101.6431 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8557 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.0009 -DE/DX = 0.0 ! ! A11 A(7,2,15) 121.2469 -DE/DX = 0.0 ! ! A12 A(12,2,15) 114.7421 -DE/DX = 0.0 ! ! A13 A(4,3,9) 99.3466 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.6436 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.858 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.9998 -DE/DX = 0.0 ! ! A17 A(9,3,16) 121.2465 -DE/DX = 0.0 ! ! A18 A(11,3,16) 114.7416 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9417 -DE/DX = 0.0 ! ! A20 A(1,4,6) 120.0109 -DE/DX = 0.0 ! ! A21 A(1,4,13) 119.9894 -DE/DX = 0.0 ! ! A22 A(3,4,6) 90.839 -DE/DX = 0.0 ! ! A23 A(3,4,13) 90.1953 -DE/DX = 0.0 ! ! A24 A(6,4,13) 115.2786 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.645 -DE/DX = 0.0 ! ! A26 A(2,7,9) 121.185 -DE/DX = 0.0 ! ! A27 A(8,7,9) 118.3926 -DE/DX = 0.0 ! ! A28 A(3,9,7) 121.1851 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.6448 -DE/DX = 0.0 ! ! A30 A(7,9,10) 118.3926 -DE/DX = 0.0 ! ! A31 A(4,13,16) 79.099 -DE/DX = 0.0 ! ! A32 A(1,14,15) 79.1019 -DE/DX = 0.0 ! ! A33 A(2,15,14) 80.3222 -DE/DX = 0.0 ! ! A34 A(3,16,13) 80.321 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -51.8347 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -175.2902 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 69.6669 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 70.6747 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -52.7808 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -167.8237 -DE/DX = 0.0 ! ! D7 D(14,1,2,7) -174.0402 -DE/DX = 0.0 ! ! D8 D(14,1,2,12) 62.5043 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) -52.5386 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 103.1543 -DE/DX = 0.0 ! ! D12 D(2,1,4,13) -102.3305 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.1507 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0025 -DE/DX = 0.0 ! ! D15 D(5,1,4,13) 154.5176 -DE/DX = 0.0 ! ! D16 D(14,1,4,3) 102.328 -DE/DX = 0.0 ! ! D17 D(14,1,4,6) -154.5189 -DE/DX = 0.0 ! ! D18 D(14,1,4,13) -0.0037 -DE/DX = 0.0 ! ! D19 D(2,1,14,15) 22.5901 -DE/DX = 0.0 ! ! D20 D(4,1,14,15) -90.7198 -DE/DX = 0.0 ! ! D21 D(5,1,14,15) 113.6075 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -109.9797 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 59.7589 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.6394 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 169.0992 -DE/DX = 0.0 ! ! D26 D(15,2,7,8) 155.6521 -DE/DX = 0.0 ! ! D27 D(15,2,7,9) -34.6093 -DE/DX = 0.0 ! ! D28 D(1,2,15,14) 22.491 -DE/DX = 0.0 ! ! D29 D(7,2,15,14) 122.7347 -DE/DX = 0.0 ! ! D30 D(12,2,15,14) -79.8103 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 51.8325 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -70.6769 -DE/DX = 0.0 ! ! D33 D(9,3,4,13) 174.0383 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 175.2879 -DE/DX = 0.0 ! ! D35 D(11,3,4,6) 52.7785 -DE/DX = 0.0 ! ! D36 D(11,3,4,13) -62.5063 -DE/DX = 0.0 ! ! D37 D(16,3,4,1) -69.6692 -DE/DX = 0.0 ! ! D38 D(16,3,4,6) 167.8213 -DE/DX = 0.0 ! ! D39 D(16,3,4,13) 52.5365 -DE/DX = 0.0 ! ! D40 D(4,3,9,7) -59.7594 -DE/DX = 0.0 ! ! D41 D(4,3,9,10) 109.9781 -DE/DX = 0.0 ! ! D42 D(11,3,9,7) -169.1015 -DE/DX = 0.0 ! ! D43 D(11,3,9,10) 0.636 -DE/DX = 0.0 ! ! D44 D(16,3,9,7) 34.6129 -DE/DX = 0.0 ! ! D45 D(16,3,9,10) -155.6496 -DE/DX = 0.0 ! ! D46 D(4,3,16,13) -22.4904 -DE/DX = 0.0 ! ! D47 D(9,3,16,13) -122.7382 -DE/DX = 0.0 ! ! D48 D(11,3,16,13) 79.8125 -DE/DX = 0.0 ! ! D49 D(1,4,13,16) 90.7235 -DE/DX = 0.0 ! ! D50 D(3,4,13,16) -22.5895 -DE/DX = 0.0 ! ! D51 D(6,4,13,16) -113.6096 -DE/DX = 0.0 ! ! D52 D(2,7,9,3) -0.0011 -DE/DX = 0.0 ! ! D53 D(2,7,9,10) -169.8635 -DE/DX = 0.0 ! ! D54 D(8,7,9,3) 169.8625 -DE/DX = 0.0 ! ! D55 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D56 D(4,13,16,3) 48.6111 -DE/DX = 0.0 ! ! D57 D(1,14,15,2) -48.6152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467924 -0.691005 0.221420 2 6 0 -0.388556 -1.414466 -0.501070 3 6 0 -0.389387 1.414084 -0.501177 4 6 0 1.467484 0.691893 0.221333 5 1 0 1.333742 -1.240998 1.164135 6 1 0 1.332991 1.241913 1.163991 7 6 0 -1.241912 -0.699162 0.317240 8 1 0 -1.812270 -1.223241 1.100888 9 6 0 -1.242333 0.698330 0.317182 10 1 0 -1.813004 1.222131 1.100786 11 1 0 -0.275150 2.498100 -0.361785 12 1 0 -0.273621 -2.498393 -0.361581 13 1 0 1.994569 1.241950 -0.572473 14 1 0 1.995296 -1.240848 -0.572335 15 1 0 -0.116709 -1.047456 -1.502614 16 1 0 -0.117350 1.047177 -1.502711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119411 0.000000 3 C 2.898819 2.828550 0.000000 4 C 1.382898 2.898879 2.119327 0.000000 5 H 1.099640 2.401938 3.576576 2.154723 0.000000 6 H 2.154720 3.576661 2.401877 1.099643 2.482911 7 C 2.711542 1.381849 2.421243 3.047140 2.764924 8 H 3.437501 2.151696 3.398043 3.898479 3.146697 9 C 3.047115 2.421234 1.381858 2.711519 3.333838 10 H 3.898444 3.398034 2.151701 3.437469 3.996627 11 H 3.680872 3.916686 1.098895 2.576661 4.347161 12 H 2.576727 1.098892 3.916678 3.680919 2.548032 13 H 2.154979 3.569443 2.391225 1.100231 3.101214 14 H 1.100225 2.391228 3.569375 2.154990 1.858219 15 H 2.368631 1.100767 2.671407 2.916676 3.041844 16 H 2.916676 2.671427 1.100771 2.368597 3.801773 6 7 8 9 10 6 H 0.000000 7 C 3.333900 0.000000 8 H 3.996703 1.101849 0.000000 9 C 2.764934 1.397492 2.152083 0.000000 10 H 3.146692 2.152082 2.445372 1.101848 0.000000 11 H 2.547963 3.408546 4.283752 2.153047 2.476329 12 H 4.347236 2.153048 2.476341 3.408542 4.283750 13 H 1.858223 3.877411 4.834183 3.400667 4.159063 14 H 3.101222 3.400629 4.159031 3.877356 4.834123 15 H 3.801793 2.167778 3.111921 2.761604 3.847875 16 H 3.041827 2.761624 3.847894 2.167785 3.111921 11 12 13 14 15 11 H 0.000000 12 H 4.996493 0.000000 13 H 2.602676 4.379421 0.000000 14 H 4.379382 2.602657 2.482798 0.000000 15 H 3.727944 1.852510 3.250236 2.315898 0.000000 16 H 1.852509 3.727957 2.315918 3.250220 2.094634 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 1.455971 0.691749 -0.252100 2 6 0 -0.384069 1.414204 0.512241 3 6 0 -0.383405 -1.414346 0.512235 4 6 0 1.456262 -0.691149 -0.252068 5 1 0 1.300203 1.241704 -1.191512 6 1 0 1.300766 -1.241207 -1.191468 7 6 0 -1.255343 0.698478 -0.286585 8 1 0 -1.843562 1.222283 -1.057104 9 6 0 -1.255026 -0.699014 -0.286583 10 1 0 -1.843004 -1.223089 -1.057099 11 1 0 -0.271779 -2.498296 0.370244 12 1 0 -0.272892 2.498197 0.370238 13 1 0 2.001462 -1.240954 0.529584 14 1 0 2.000876 1.241844 0.529545 15 1 0 -0.089438 1.047304 1.507362 16 1 0 -0.088971 -1.047330 1.507375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764932 3.8579276 2.4539017 ********************************************************************** 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 -- -1.36474 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891988 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891989 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165120 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897611 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895377 0.000000 0.000000 0.000000 14 H 0.000000 0.895375 0.000000 0.000000 15 H 0.000000 0.000000 0.890065 0.000000 16 H 0.000000 0.000000 0.000000 0.890067 Mulliken charges: 1 1 C -0.212148 2 C -0.169167 3 C -0.169154 4 C -0.212139 5 H 0.108012 6 H 0.108011 7 C -0.165107 8 H 0.121460 9 C -0.165120 10 H 0.121460 11 H 0.102386 12 H 0.102389 13 H 0.104623 14 H 0.104625 15 H 0.109935 16 H 0.109933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000489 2 C 0.043156 3 C 0.043165 4 C 0.000495 7 C -0.043647 9 C -0.043660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0001 Z= 0.1264 Tot= 0.5604 N-N= 1.421978253364D+02 E-N=-2.403634813539D+02 KE=-2.140078588488D+01 1|1| IMPERIAL COLLEGE-CHWS-104|FTS|RAM1|ZDO|C6H10|SDS111|20-Mar-2014|0 ||# opt=(calcfc,ts) freq am1 geom=connectivity||Title Card Required||0 ,1|C,1.4679241174,-0.6910046471,0.2214198307|C,-0.3885555919,-1.414465 7385,-0.5010695861|C,-0.3893868036,1.4140842851,-0.501176569|C,1.46748 39557,0.6918933961,0.2213329647|H,1.333741867,-1.2409977037,1.16413456 05|H,1.3329911367,1.2419133938,1.1639913043|C,-1.2419117176,-0.6991623 803,0.3172404516|H,-1.8122695066,-1.2232414482,1.1008884052|C,-1.24233 25312,0.6983298741,0.3171821579|H,-1.8130042351,1.2221305395,1.1007862 852|H,-0.2751498517,2.498099748,-0.3617847184|H,-0.2736211834,-2.49839 2694,-0.3615811446|H,1.9945685509,1.2419502056,-0.5724734111|H,1.99529 60078,-1.2408476024,-0.5723347851|H,-0.116708606,-1.0474564397,-1.5026 144961|H,-0.1173496084,1.0471772117,-1.5027112497||Version=EM64W-G09Re vD.01|State=1-A|HF=0.1116547|RMSD=5.856e-009|RMSF=1.391e-005|Dipole=0. 2136223,0.0000698,-0.0545824|PG=C01 [X(C6H10)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 15:03:34 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=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=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc berny_DA_AM1 321g v5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4679241174,-0.6910046471,0.2214198307 C,0,-0.3885555919,-1.4144657385,-0.5010695861 C,0,-0.3893868036,1.4140842851,-0.501176569 C,0,1.4674839557,0.6918933961,0.2213329647 H,0,1.333741867,-1.2409977037,1.1641345605 H,0,1.3329911367,1.2419133938,1.1639913043 C,0,-1.2419117176,-0.6991623803,0.3172404516 H,0,-1.8122695066,-1.2232414482,1.1008884052 C,0,-1.2423325312,0.6983298741,0.3171821579 H,0,-1.8130042351,1.2221305395,1.1007862852 H,0,-0.2751498517,2.498099748,-0.3617847184 H,0,-0.2736211834,-2.498392694,-0.3615811446 H,0,1.9945685509,1.2419502056,-0.5724734111 H,0,1.9952960078,-1.2408476024,-0.5723347851 H,0,-0.116708606,-1.0474564397,-1.5026144961 H,0,-0.1173496084,1.0471772117,-1.5027112497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1194 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R17 R(13,16) 2.3159 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.3159 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9408 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.8383 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.1913 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.0114 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 119.9909 calculate D2E/DX2 analytically ! ! A6 A(5,1,14) 115.279 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 99.3443 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 101.6431 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8557 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.0009 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 121.2469 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 114.7421 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 99.3466 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.6436 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.858 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.9998 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 121.2465 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 114.7416 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9417 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 120.0109 calculate D2E/DX2 analytically ! ! A21 A(1,4,13) 119.9894 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 90.839 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 90.1953 calculate D2E/DX2 analytically ! ! A24 A(6,4,13) 115.2786 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 119.645 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 121.185 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 118.3926 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 121.1851 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 119.6448 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 118.3926 calculate D2E/DX2 analytically ! ! A31 A(4,13,16) 79.099 calculate D2E/DX2 analytically ! ! A32 A(1,14,15) 79.1019 calculate D2E/DX2 analytically ! ! A33 A(2,15,14) 80.3222 calculate D2E/DX2 analytically ! ! A34 A(3,16,13) 80.321 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -51.8347 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -175.2902 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 69.6669 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 70.6747 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -52.7808 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -167.8237 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,7) -174.0402 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,12) 62.5043 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,15) -52.5386 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0012 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 103.1543 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,13) -102.3305 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.1507 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0025 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,13) 154.5176 calculate D2E/DX2 analytically ! ! D16 D(14,1,4,3) 102.328 calculate D2E/DX2 analytically ! ! D17 D(14,1,4,6) -154.5189 calculate D2E/DX2 analytically ! ! D18 D(14,1,4,13) -0.0037 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,15) 22.5901 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,15) -90.7198 calculate D2E/DX2 analytically ! ! D21 D(5,1,14,15) 113.6075 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -109.9797 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 59.7589 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -0.6394 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 169.0992 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,8) 155.6521 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,9) -34.6093 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,14) 22.491 calculate D2E/DX2 analytically ! ! D29 D(7,2,15,14) 122.7347 calculate D2E/DX2 analytically ! ! D30 D(12,2,15,14) -79.8103 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 51.8325 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -70.6769 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,13) 174.0383 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 175.2879 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,6) 52.7785 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,13) -62.5063 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,1) -69.6692 calculate D2E/DX2 analytically ! ! D38 D(16,3,4,6) 167.8213 calculate D2E/DX2 analytically ! ! D39 D(16,3,4,13) 52.5365 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,7) -59.7594 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,10) 109.9781 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,7) -169.1015 calculate D2E/DX2 analytically ! ! D43 D(11,3,9,10) 0.636 calculate D2E/DX2 analytically ! ! D44 D(16,3,9,7) 34.6129 calculate D2E/DX2 analytically ! ! D45 D(16,3,9,10) -155.6496 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,13) -22.4904 calculate D2E/DX2 analytically ! ! D47 D(9,3,16,13) -122.7382 calculate D2E/DX2 analytically ! ! D48 D(11,3,16,13) 79.8125 calculate D2E/DX2 analytically ! ! D49 D(1,4,13,16) 90.7235 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,16) -22.5895 calculate D2E/DX2 analytically ! ! D51 D(6,4,13,16) -113.6096 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,3) -0.0011 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,10) -169.8635 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,3) 169.8625 calculate D2E/DX2 analytically ! ! D55 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D56 D(4,13,16,3) 48.6111 calculate D2E/DX2 analytically ! ! D57 D(1,14,15,2) -48.6152 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467924 -0.691005 0.221420 2 6 0 -0.388556 -1.414466 -0.501070 3 6 0 -0.389387 1.414084 -0.501177 4 6 0 1.467484 0.691893 0.221333 5 1 0 1.333742 -1.240998 1.164135 6 1 0 1.332991 1.241913 1.163991 7 6 0 -1.241912 -0.699162 0.317240 8 1 0 -1.812270 -1.223241 1.100888 9 6 0 -1.242333 0.698330 0.317182 10 1 0 -1.813004 1.222131 1.100786 11 1 0 -0.275150 2.498100 -0.361785 12 1 0 -0.273621 -2.498393 -0.361581 13 1 0 1.994569 1.241950 -0.572473 14 1 0 1.995296 -1.240848 -0.572335 15 1 0 -0.116709 -1.047456 -1.502614 16 1 0 -0.117350 1.047177 -1.502711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119411 0.000000 3 C 2.898819 2.828550 0.000000 4 C 1.382898 2.898879 2.119327 0.000000 5 H 1.099640 2.401938 3.576576 2.154723 0.000000 6 H 2.154720 3.576661 2.401877 1.099643 2.482911 7 C 2.711542 1.381849 2.421243 3.047140 2.764924 8 H 3.437501 2.151696 3.398043 3.898479 3.146697 9 C 3.047115 2.421234 1.381858 2.711519 3.333838 10 H 3.898444 3.398034 2.151701 3.437469 3.996627 11 H 3.680872 3.916686 1.098895 2.576661 4.347161 12 H 2.576727 1.098892 3.916678 3.680919 2.548032 13 H 2.154979 3.569443 2.391225 1.100231 3.101214 14 H 1.100225 2.391228 3.569375 2.154990 1.858219 15 H 2.368631 1.100767 2.671407 2.916676 3.041844 16 H 2.916676 2.671427 1.100771 2.368597 3.801773 6 7 8 9 10 6 H 0.000000 7 C 3.333900 0.000000 8 H 3.996703 1.101849 0.000000 9 C 2.764934 1.397492 2.152083 0.000000 10 H 3.146692 2.152082 2.445372 1.101848 0.000000 11 H 2.547963 3.408546 4.283752 2.153047 2.476329 12 H 4.347236 2.153048 2.476341 3.408542 4.283750 13 H 1.858223 3.877411 4.834183 3.400667 4.159063 14 H 3.101222 3.400629 4.159031 3.877356 4.834123 15 H 3.801793 2.167778 3.111921 2.761604 3.847875 16 H 3.041827 2.761624 3.847894 2.167785 3.111921 11 12 13 14 15 11 H 0.000000 12 H 4.996493 0.000000 13 H 2.602676 4.379421 0.000000 14 H 4.379382 2.602657 2.482798 0.000000 15 H 3.727944 1.852510 3.250236 2.315898 0.000000 16 H 1.852509 3.727957 2.315918 3.250220 2.094634 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 1.455971 0.691749 -0.252100 2 6 0 -0.384069 1.414204 0.512241 3 6 0 -0.383405 -1.414346 0.512235 4 6 0 1.456262 -0.691149 -0.252068 5 1 0 1.300203 1.241704 -1.191512 6 1 0 1.300766 -1.241207 -1.191468 7 6 0 -1.255343 0.698478 -0.286585 8 1 0 -1.843562 1.222283 -1.057104 9 6 0 -1.255026 -0.699014 -0.286583 10 1 0 -1.843004 -1.223089 -1.057099 11 1 0 -0.271779 -2.498296 0.370244 12 1 0 -0.272892 2.498197 0.370238 13 1 0 2.001462 -1.240954 0.529584 14 1 0 2.000876 1.241844 0.529545 15 1 0 -0.089438 1.047304 1.507362 16 1 0 -0.088971 -1.047330 1.507375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764932 3.8579276 2.4539017 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1978253364 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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\ii\TScalc berny_DA_AM1 321g v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654662407 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=2.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17081 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169167 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169154 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891988 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891989 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165120 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897611 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895377 0.000000 0.000000 0.000000 14 H 0.000000 0.895375 0.000000 0.000000 15 H 0.000000 0.000000 0.890065 0.000000 16 H 0.000000 0.000000 0.000000 0.890067 Mulliken charges: 1 1 C -0.212148 2 C -0.169167 3 C -0.169154 4 C -0.212139 5 H 0.108012 6 H 0.108011 7 C -0.165107 8 H 0.121460 9 C -0.165120 10 H 0.121460 11 H 0.102386 12 H 0.102389 13 H 0.104623 14 H 0.104625 15 H 0.109935 16 H 0.109933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000489 2 C 0.043156 3 C 0.043165 4 C 0.000495 7 C -0.043647 9 C -0.043660 APT charges: 1 1 C -0.129078 2 C -0.032906 3 C -0.032875 4 C -0.129081 5 H 0.052440 6 H 0.052439 7 C -0.168911 8 H 0.101533 9 C -0.168946 10 H 0.101535 11 H 0.067350 12 H 0.067351 13 H 0.064646 14 H 0.064648 15 H 0.044910 16 H 0.044906 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011990 2 C 0.079356 3 C 0.079381 4 C -0.011996 7 C -0.067379 9 C -0.067411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0001 Z= 0.1264 Tot= 0.5604 N-N= 1.421978253364D+02 E-N=-2.403634813503D+02 KE=-2.140078588564D+01 Exact polarizability: 66.765 -0.002 74.365 8.401 0.002 41.020 Approx polarizability: 55.349 -0.002 63.274 7.309 0.002 28.358 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 --- -955.9645 -2.5264 -0.0558 -0.0032 0.0095 2.6491 Low frequencies --- 4.3794 147.3224 246.6487 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3295511 1.4038599 1.2377804 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 -- -955.9645 147.3224 246.6487 Red. masses -- 6.2253 1.9529 4.8540 Frc consts -- 3.3519 0.0250 0.1740 IR Inten -- 5.6205 0.2687 0.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.13 0.12 0.06 -0.02 0.17 0.03 0.23 0.03 2 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 3 6 0.31 0.09 -0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 4 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 5 1 0.22 -0.06 -0.09 0.21 0.23 0.29 0.20 0.27 0.02 6 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 -0.20 0.27 -0.02 7 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 8 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 9 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 10 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 11 1 0.08 0.05 -0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 12 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 13 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 14 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 15 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 16 1 -0.27 -0.08 0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3796 389.6254 422.0699 Red. masses -- 2.8230 2.8257 2.0648 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4648 0.0432 2.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 2 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 3 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 4 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 5 1 0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 6 1 0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 7 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 8 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 9 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 10 1 -0.38 0.02 0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 11 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 12 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 13 1 0.03 0.01 0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 14 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 15 1 0.12 0.12 -0.14 0.01 0.47 0.02 0.28 0.02 -0.12 16 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0536 629.6344 685.4109 Red. masses -- 3.5544 2.0823 1.0989 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8490 0.5504 1.2958 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.13 0.00 0.08 0.01 0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 -0.08 -0.02 0.07 -0.07 0.00 0.00 -0.01 4 6 -0.26 0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 5 1 0.24 0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 6 1 -0.24 0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 0.06 7 6 0.07 -0.02 -0.09 0.11 -0.11 0.12 -0.01 0.00 -0.02 8 1 0.25 -0.06 -0.25 0.24 -0.03 0.06 -0.03 0.00 0.00 9 6 -0.07 -0.02 0.09 -0.11 -0.11 -0.12 -0.01 0.00 -0.02 10 1 -0.25 -0.07 0.25 -0.24 -0.03 -0.06 -0.03 0.00 0.00 11 1 0.15 0.01 -0.24 0.13 0.05 0.31 0.00 0.00 -0.05 12 1 -0.15 0.01 0.24 -0.13 0.05 -0.31 0.00 0.00 -0.05 13 1 -0.24 0.03 0.11 -0.03 0.01 0.03 0.38 -0.11 -0.29 14 1 0.24 0.03 -0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 15 1 -0.02 -0.18 -0.02 0.08 0.48 0.19 0.01 0.03 -0.01 16 1 0.02 -0.18 0.02 -0.08 0.48 -0.19 0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4487 816.7326 876.3181 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2749 0.3662 0.3677 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 2 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 5 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 6 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 7 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 8 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 9 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 10 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 11 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 12 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 14 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 15 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 16 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1631 923.2771 938.4897 Red. masses -- 1.2149 1.1523 1.0717 Frc consts -- 0.6008 0.5787 0.5561 IR Inten -- 2.2289 29.2718 0.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 2 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 4 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.02 0.00 0.05 5 1 0.27 0.00 -0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 6 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 7 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 8 1 -0.08 0.02 0.06 -0.38 0.05 0.32 0.01 0.02 0.03 9 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 10 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 11 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 12 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 13 1 0.29 0.05 -0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 14 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 15 1 -0.34 0.20 0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 16 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3849 992.5191 1046.3653 Red. masses -- 1.4585 1.2844 1.0832 Frc consts -- 0.8327 0.7455 0.6987 IR Inten -- 4.6355 2.4790 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 3 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 5 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 6 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 9 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 11 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 12 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 13 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 14 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5117 1100.6379 1101.1203 Red. masses -- 1.5751 1.2071 1.3598 Frc consts -- 1.0996 0.8616 0.9714 IR Inten -- 0.1026 35.2645 0.0814 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.05 0.00 -0.02 -0.08 0.01 0.02 2 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.06 0.06 -0.03 4 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 5 1 -0.20 0.01 0.04 -0.36 0.11 0.11 0.29 -0.04 -0.07 6 1 0.20 0.01 -0.04 -0.34 -0.11 0.11 -0.32 -0.04 0.08 7 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 8 1 0.01 -0.21 -0.02 0.01 -0.04 -0.01 0.00 -0.14 -0.04 9 6 -0.01 -0.06 -0.08 0.00 0.01 0.03 -0.02 -0.04 -0.02 10 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 11 1 -0.21 0.11 -0.36 -0.25 -0.04 0.12 -0.39 0.00 -0.01 12 1 0.21 0.11 0.36 -0.28 0.04 0.12 0.37 0.00 0.02 13 1 0.12 0.04 -0.06 -0.30 -0.09 0.15 -0.29 -0.10 0.14 14 1 -0.12 0.04 0.06 -0.32 0.09 0.16 0.26 -0.10 -0.13 15 1 -0.37 -0.22 -0.02 -0.34 0.06 0.11 0.23 -0.18 -0.14 16 1 0.37 -0.22 0.02 -0.33 -0.05 0.10 -0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6522 1208.3219 1268.0246 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0807 0.2401 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 3 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 6 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 9 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 10 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 12 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 14 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 15 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 16 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.7128 1370.8697 1393.0854 Red. masses -- 1.1966 1.2488 1.1026 Frc consts -- 1.2920 1.3827 1.2608 IR Inten -- 0.0220 0.4079 0.7287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 2 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 3 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 4 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 5 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.09 6 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.09 7 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 8 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 9 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 10 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 11 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 12 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 13 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 14 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6202 1484.0984 1540.6342 Red. masses -- 1.1157 1.8380 3.7967 Frc consts -- 1.2803 2.3852 5.3096 IR Inten -- 0.2961 0.9736 3.6781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 2 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 3 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 4 6 -0.01 0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 5 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 6 1 0.16 -0.37 0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 7 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 8 1 0.02 0.06 0.02 0.09 0.07 0.12 0.12 0.05 0.05 9 6 0.01 -0.01 0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 10 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 0.12 -0.05 0.05 11 1 -0.10 0.01 -0.17 0.20 0.03 0.43 0.21 0.00 0.09 12 1 0.10 0.01 0.17 0.20 -0.03 0.43 0.21 0.00 0.09 13 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 14 1 0.03 -0.36 0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 15 1 0.08 0.17 0.04 0.03 0.42 0.07 0.19 -0.02 -0.08 16 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7248 1720.4310 3144.6040 Red. masses -- 6.6522 8.8672 1.0978 Frc consts -- 11.1905 15.4636 6.3961 IR Inten -- 3.8884 0.0620 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.31 0.01 0.02 0.00 0.06 2 6 0.19 0.19 0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 -0.20 0.19 -0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 4 6 -0.01 -0.01 0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 5 1 -0.01 0.01 0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 6 1 0.01 0.01 -0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 7 6 -0.23 -0.21 -0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 0.05 0.36 -0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 9 6 0.23 -0.21 0.22 0.13 -0.43 0.12 0.00 0.00 0.00 10 1 -0.05 0.36 0.01 -0.07 0.00 0.01 0.05 0.04 0.06 11 1 0.04 0.16 0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 12 1 -0.04 0.16 -0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 13 1 0.05 0.02 -0.02 0.13 0.03 0.14 0.25 -0.26 0.34 14 1 -0.05 0.02 0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 15 1 0.06 -0.21 0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 16 1 -0.06 -0.21 -0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1485 3150.6150 3174.1392 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3910 6.3832 6.5807 IR Inten -- 3.0269 0.7779 7.6594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 2 6 0.01 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 3 6 0.01 0.04 0.04 0.01 0.03 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 5 1 0.00 -0.02 0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 6 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 7 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 0.14 0.13 0.18 0.19 0.17 0.24 0.03 0.03 0.04 11 1 0.04 -0.31 -0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 12 1 0.04 0.30 -0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 13 1 0.02 -0.03 0.03 -0.08 0.08 -0.11 -0.28 0.30 -0.40 14 1 0.02 0.03 0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 15 1 -0.16 0.18 -0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 16 1 -0.16 -0.18 -0.53 -0.14 -0.15 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5531 3183.4183 3187.1711 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4428 6.4833 6.2884 IR Inten -- 12.3799 42.2153 18.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 2 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 5 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 6 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 11 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 12 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 13 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 14 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 15 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 16 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.8503 3197.8128 3198.5025 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3559 6.3318 IR Inten -- 2.1261 4.4259 40.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 2 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 3 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 4 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 5 1 0.05 -0.17 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 6 1 -0.05 -0.16 -0.29 0.01 0.03 0.06 -0.06 -0.19 -0.34 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 11 1 -0.05 0.46 0.07 -0.07 0.61 0.09 0.04 -0.36 -0.05 12 1 0.05 0.46 -0.07 -0.06 -0.60 0.09 -0.04 -0.38 0.05 13 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 14 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.05 -0.18 -0.18 -0.27 15 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.22 16 1 -0.07 -0.11 -0.25 -0.08 -0.13 -0.29 0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37153 467.80069 735.45781 X 0.99964 -0.00009 0.02694 Y 0.00009 1.00000 0.00001 Z -0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18515 0.11777 Rotational constants (GHZ): 4.37649 3.85793 2.45390 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.9 (Joules/Mol) 88.86805 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.96 354.87 391.89 560.58 607.26 (Kelvin) 728.10 905.90 986.15 1049.51 1175.09 1260.82 1318.15 1328.39 1350.28 1416.31 1428.01 1505.48 1566.12 1583.57 1584.26 1684.31 1738.50 1824.40 1947.69 1972.37 2004.34 2007.98 2135.28 2216.63 2431.13 2475.31 4524.38 4530.92 4533.03 4566.87 4567.47 4580.22 4585.62 4598.11 4600.93 4601.93 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207949D-51 -51.682044 -119.002305 Total V=0 0.287481D+14 13.458609 30.989592 Vib (Bot) 0.527665D-64 -64.277642 -148.004739 Vib (Bot) 1 0.137742D+01 0.139065 0.320210 Vib (Bot) 2 0.792544D+00 -0.100977 -0.232508 Vib (Bot) 3 0.708666D+00 -0.149558 -0.344370 Vib (Bot) 4 0.460902D+00 -0.336391 -0.774569 Vib (Bot) 5 0.415361D+00 -0.381574 -0.878608 Vib (Bot) 6 0.323025D+00 -0.490764 -1.130025 Vib (V=0) 0.729477D+01 0.863012 1.987158 Vib (V=0) 1 0.196536D+01 0.293442 0.675675 Vib (V=0) 2 0.143708D+01 0.157482 0.362616 Vib (V=0) 3 0.136730D+01 0.135864 0.312838 Vib (V=0) 4 0.118002D+01 0.071890 0.165534 Vib (V=0) 5 0.115002D+01 0.060705 0.139778 Vib (V=0) 6 0.109527D+01 0.039521 0.091000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134834D+06 5.129800 11.811801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019658 0.000022335 0.000020795 2 6 -0.000031006 -0.000002639 -0.000015639 3 6 -0.000038436 0.000001048 -0.000016467 4 6 0.000026558 -0.000022224 0.000021711 5 1 0.000006209 0.000002869 -0.000000453 6 1 0.000006905 -0.000003523 -0.000000950 7 6 0.000019111 -0.000021409 -0.000006998 8 1 0.000002387 0.000002744 -0.000002599 9 6 0.000023084 0.000024424 -0.000009101 10 1 0.000002058 -0.000002465 -0.000002572 11 1 0.000004356 -0.000008180 0.000003967 12 1 0.000003261 0.000007399 0.000003642 13 1 -0.000023101 -0.000000594 0.000001449 14 1 -0.000019417 0.000000324 -0.000000096 15 1 -0.000000673 -0.000000709 0.000000818 16 1 -0.000000952 0.000000600 0.000002494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038436 RMS 0.000013907 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028847 RMS 0.000006179 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08250 0.00149 0.00768 0.00875 0.01108 Eigenvalues --- 0.01284 0.01432 0.01775 0.02136 0.02205 Eigenvalues --- 0.02547 0.02609 0.02690 0.03046 0.03180 Eigenvalues --- 0.03769 0.04101 0.04334 0.04553 0.04593 Eigenvalues --- 0.04943 0.05570 0.06090 0.06297 0.09463 Eigenvalues --- 0.11517 0.11585 0.15039 0.30025 0.30214 Eigenvalues --- 0.32454 0.32873 0.35329 0.35897 0.35954 Eigenvalues --- 0.36231 0.36373 0.36635 0.45286 0.59128 Eigenvalues --- 0.59461 0.71852 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 R2 1 -0.53427 -0.53420 0.16142 -0.16142 0.14708 D44 D27 D45 D26 R15 1 0.14454 -0.14452 0.13604 -0.13603 -0.12941 Angle between quadratic step and forces= 68.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013033 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00511 0.00001 0.00000 -0.00028 -0.00028 4.00483 R2 2.61330 -0.00002 0.00000 0.00003 0.00003 2.61333 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 2.07912 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R5 2.61132 -0.00002 0.00000 0.00002 0.00002 2.61134 R6 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07659 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00495 0.00002 0.00000 -0.00012 -0.00012 4.00483 R9 2.61133 -0.00003 0.00000 0.00001 0.00001 2.61134 R10 2.07661 -0.00001 0.00000 -0.00002 -0.00002 2.07659 R11 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R12 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R13 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 R14 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R15 2.64088 0.00001 0.00000 -0.00003 -0.00003 2.64085 R16 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R17 4.37645 0.00000 0.00000 -0.00037 -0.00037 4.37608 R18 4.37641 0.00000 0.00000 -0.00034 -0.00034 4.37608 A1 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A2 1.58543 0.00001 0.00000 0.00035 0.00035 1.58578 A3 1.57414 -0.00001 0.00000 -0.00026 -0.00026 1.57387 A4 2.09459 0.00000 0.00000 -0.00004 -0.00004 2.09455 A5 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A6 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A7 1.73388 -0.00001 0.00000 -0.00009 -0.00009 1.73379 A8 1.77401 0.00000 0.00000 -0.00009 -0.00009 1.77392 A9 1.55082 0.00000 0.00000 0.00025 0.00025 1.55107 A10 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A11 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A12 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A13 1.73393 -0.00001 0.00000 -0.00013 -0.00013 1.73379 A14 1.77402 0.00000 0.00000 -0.00009 -0.00009 1.77392 A15 1.55086 0.00000 0.00000 0.00021 0.00021 1.55107 A16 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A17 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A18 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A19 1.91885 0.00000 0.00000 0.00000 0.00000 1.91884 A20 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09455 A21 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A22 1.58544 0.00001 0.00000 0.00034 0.00034 1.58578 A23 1.57421 -0.00001 0.00000 -0.00033 -0.00033 1.57387 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A25 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A26 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A27 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A28 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A29 2.08820 0.00000 0.00000 0.00001 0.00001 2.08820 A30 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A31 1.38054 0.00001 0.00000 0.00031 0.00031 1.38085 A32 1.38059 0.00001 0.00000 0.00026 0.00026 1.38085 A33 1.40189 0.00000 0.00000 -0.00022 -0.00022 1.40167 A34 1.40187 0.00000 0.00000 -0.00020 -0.00020 1.40167 D1 -0.90469 0.00000 0.00000 -0.00006 -0.00006 -0.90475 D2 -3.05939 0.00000 0.00000 0.00003 0.00003 -3.05936 D3 1.21592 0.00000 0.00000 -0.00003 -0.00003 1.21588 D4 1.23351 0.00000 0.00000 0.00005 0.00005 1.23356 D5 -0.92120 0.00000 0.00000 0.00015 0.00015 -0.92105 D6 -2.92908 0.00000 0.00000 0.00008 0.00008 -2.92900 D7 -3.03757 0.00000 0.00000 0.00005 0.00005 -3.03753 D8 1.09091 0.00000 0.00000 0.00014 0.00014 1.09105 D9 -0.91697 0.00000 0.00000 0.00007 0.00007 -0.91690 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 1.80038 0.00001 0.00000 0.00039 0.00039 1.80077 D12 -1.78600 0.00001 0.00000 0.00038 0.00038 -1.78562 D13 -1.80032 -0.00001 0.00000 -0.00045 -0.00045 -1.80077 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 2.69684 0.00000 0.00000 -0.00005 -0.00005 2.69679 D16 1.78596 -0.00001 0.00000 -0.00034 -0.00034 1.78562 D17 -2.69686 0.00000 0.00000 0.00007 0.00007 -2.69679 D18 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D19 0.39427 0.00000 0.00000 -0.00001 -0.00001 0.39426 D20 -1.58336 0.00000 0.00000 0.00014 0.00014 -1.58322 D21 1.98282 0.00000 0.00000 0.00025 0.00025 1.98308 D22 -1.91951 0.00000 0.00000 0.00011 0.00011 -1.91940 D23 1.04299 0.00000 0.00000 0.00009 0.00009 1.04308 D24 -0.01116 0.00000 0.00000 -0.00007 -0.00007 -0.01123 D25 2.95134 0.00000 0.00000 -0.00008 -0.00008 2.95126 D26 2.71664 0.00000 0.00000 -0.00013 -0.00013 2.71651 D27 -0.60405 0.00000 0.00000 -0.00014 -0.00014 -0.60419 D28 0.39254 0.00000 0.00000 0.00002 0.00002 0.39256 D29 2.14212 -0.00001 0.00000 0.00006 0.00006 2.14219 D30 -1.39295 0.00000 0.00000 0.00000 0.00000 -1.39295 D31 0.90465 0.00000 0.00000 0.00010 0.00010 0.90475 D32 -1.23355 0.00000 0.00000 -0.00001 -0.00001 -1.23356 D33 3.03754 0.00000 0.00000 -0.00001 -0.00001 3.03753 D34 3.05935 0.00000 0.00000 0.00001 0.00001 3.05936 D35 0.92116 0.00000 0.00000 -0.00011 -0.00011 0.92105 D36 -1.09094 0.00000 0.00000 -0.00011 -0.00011 -1.09105 D37 -1.21596 0.00000 0.00000 0.00007 0.00007 -1.21588 D38 2.92903 0.00000 0.00000 -0.00004 -0.00004 2.92900 D39 0.91694 0.00000 0.00000 -0.00004 -0.00004 0.91690 D40 -1.04300 0.00000 0.00000 -0.00009 -0.00009 -1.04308 D41 1.91948 0.00000 0.00000 -0.00008 -0.00008 1.91940 D42 -2.95138 0.00000 0.00000 0.00012 0.00012 -2.95126 D43 0.01110 0.00000 0.00000 0.00013 0.00013 0.01123 D44 0.60411 0.00000 0.00000 0.00008 0.00008 0.60419 D45 -2.71660 0.00000 0.00000 0.00009 0.00009 -2.71651 D46 -0.39253 0.00000 0.00000 -0.00003 -0.00003 -0.39256 D47 -2.14218 0.00001 0.00000 0.00000 0.00000 -2.14219 D48 1.39299 0.00000 0.00000 -0.00004 -0.00004 1.39295 D49 1.58342 0.00000 0.00000 -0.00020 -0.00020 1.58322 D50 -0.39426 0.00000 0.00000 0.00000 0.00000 -0.39426 D51 -1.98286 0.00000 0.00000 -0.00022 -0.00022 -1.98308 D52 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D53 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D54 2.96466 0.00000 0.00000 0.00001 0.00001 2.96467 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.84842 0.00000 0.00000 0.00001 0.00001 0.84843 D57 -0.84849 0.00000 0.00000 0.00006 0.00006 -0.84843 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.752551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1194 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3819 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0989 -DE/DX = 0.0 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R17 R(13,16) 2.3159 -DE/DX = 0.0 ! ! R18 R(14,15) 2.3159 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9408 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.8383 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.1913 -DE/DX = 0.0 ! ! A4 A(4,1,5) 120.0114 -DE/DX = 0.0 ! ! A5 A(4,1,14) 119.9909 -DE/DX = 0.0 ! ! A6 A(5,1,14) 115.279 -DE/DX = 0.0 ! ! A7 A(1,2,7) 99.3443 -DE/DX = 0.0 ! ! A8 A(1,2,12) 101.6431 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8557 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.0009 -DE/DX = 0.0 ! ! A11 A(7,2,15) 121.2469 -DE/DX = 0.0 ! ! A12 A(12,2,15) 114.7421 -DE/DX = 0.0 ! ! A13 A(4,3,9) 99.3466 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.6436 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.858 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.9998 -DE/DX = 0.0 ! ! A17 A(9,3,16) 121.2465 -DE/DX = 0.0 ! ! A18 A(11,3,16) 114.7416 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9417 -DE/DX = 0.0 ! ! A20 A(1,4,6) 120.0109 -DE/DX = 0.0 ! ! A21 A(1,4,13) 119.9894 -DE/DX = 0.0 ! ! A22 A(3,4,6) 90.839 -DE/DX = 0.0 ! ! A23 A(3,4,13) 90.1953 -DE/DX = 0.0 ! ! A24 A(6,4,13) 115.2786 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.645 -DE/DX = 0.0 ! ! A26 A(2,7,9) 121.185 -DE/DX = 0.0 ! ! A27 A(8,7,9) 118.3926 -DE/DX = 0.0 ! ! A28 A(3,9,7) 121.1851 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.6448 -DE/DX = 0.0 ! ! A30 A(7,9,10) 118.3926 -DE/DX = 0.0 ! ! A31 A(4,13,16) 79.099 -DE/DX = 0.0 ! ! A32 A(1,14,15) 79.1019 -DE/DX = 0.0 ! ! A33 A(2,15,14) 80.3222 -DE/DX = 0.0 ! ! A34 A(3,16,13) 80.321 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -51.8347 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -175.2902 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 69.6669 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 70.6747 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -52.7808 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -167.8237 -DE/DX = 0.0 ! ! D7 D(14,1,2,7) -174.0402 -DE/DX = 0.0 ! ! D8 D(14,1,2,12) 62.5043 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) -52.5386 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 103.1543 -DE/DX = 0.0 ! ! D12 D(2,1,4,13) -102.3305 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -103.1507 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0025 -DE/DX = 0.0 ! ! D15 D(5,1,4,13) 154.5176 -DE/DX = 0.0 ! ! D16 D(14,1,4,3) 102.328 -DE/DX = 0.0 ! ! D17 D(14,1,4,6) -154.5189 -DE/DX = 0.0 ! ! D18 D(14,1,4,13) -0.0037 -DE/DX = 0.0 ! ! D19 D(2,1,14,15) 22.5901 -DE/DX = 0.0 ! ! D20 D(4,1,14,15) -90.7198 -DE/DX = 0.0 ! ! D21 D(5,1,14,15) 113.6075 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -109.9797 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 59.7589 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.6394 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 169.0992 -DE/DX = 0.0 ! ! D26 D(15,2,7,8) 155.6521 -DE/DX = 0.0 ! ! D27 D(15,2,7,9) -34.6093 -DE/DX = 0.0 ! ! D28 D(1,2,15,14) 22.491 -DE/DX = 0.0 ! ! D29 D(7,2,15,14) 122.7347 -DE/DX = 0.0 ! ! D30 D(12,2,15,14) -79.8103 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 51.8325 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -70.6769 -DE/DX = 0.0 ! ! D33 D(9,3,4,13) 174.0383 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 175.2879 -DE/DX = 0.0 ! ! D35 D(11,3,4,6) 52.7785 -DE/DX = 0.0 ! ! D36 D(11,3,4,13) -62.5063 -DE/DX = 0.0 ! ! D37 D(16,3,4,1) -69.6692 -DE/DX = 0.0 ! ! D38 D(16,3,4,6) 167.8213 -DE/DX = 0.0 ! ! D39 D(16,3,4,13) 52.5365 -DE/DX = 0.0 ! ! D40 D(4,3,9,7) -59.7594 -DE/DX = 0.0 ! ! D41 D(4,3,9,10) 109.9781 -DE/DX = 0.0 ! ! D42 D(11,3,9,7) -169.1015 -DE/DX = 0.0 ! ! D43 D(11,3,9,10) 0.636 -DE/DX = 0.0 ! ! D44 D(16,3,9,7) 34.6129 -DE/DX = 0.0 ! ! D45 D(16,3,9,10) -155.6496 -DE/DX = 0.0 ! ! D46 D(4,3,16,13) -22.4904 -DE/DX = 0.0 ! ! D47 D(9,3,16,13) -122.7382 -DE/DX = 0.0 ! ! D48 D(11,3,16,13) 79.8125 -DE/DX = 0.0 ! ! D49 D(1,4,13,16) 90.7235 -DE/DX = 0.0 ! ! D50 D(3,4,13,16) -22.5895 -DE/DX = 0.0 ! ! D51 D(6,4,13,16) -113.6096 -DE/DX = 0.0 ! ! D52 D(2,7,9,3) -0.0011 -DE/DX = 0.0 ! ! D53 D(2,7,9,10) -169.8635 -DE/DX = 0.0 ! ! D54 D(8,7,9,3) 169.8625 -DE/DX = 0.0 ! ! D55 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D56 D(4,13,16,3) 48.6111 -DE/DX = 0.0 ! ! D57 D(1,14,15,2) -48.6152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RAM1|ZDO|C6H10|SDS111|20-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,1.4679241174,-0.6910046471,0.2214198307|C,-0.38 85555919,-1.4144657385,-0.5010695861|C,-0.3893868036,1.4140842851,-0.5 01176569|C,1.4674839557,0.6918933961,0.2213329647|H,1.333741867,-1.240 9977037,1.1641345605|H,1.3329911367,1.2419133938,1.1639913043|C,-1.241 9117176,-0.6991623803,0.3172404516|H,-1.8122695066,-1.2232414482,1.100 8884052|C,-1.2423325312,0.6983298741,0.3171821579|H,-1.8130042351,1.22 21305395,1.1007862852|H,-0.2751498517,2.498099748,-0.3617847184|H,-0.2 736211834,-2.498392694,-0.3615811446|H,1.9945685509,1.2419502056,-0.57 24734111|H,1.9952960078,-1.2408476024,-0.5723347851|H,-0.116708606,-1. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 15:03:40 2014.