Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10964. 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 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYIN G ALL AGAIN\optimisation frozen guess structure ex 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant) freq pm6 geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- optimisation frozen guess structure ex 1 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39621 1.85913 0.34018 C -0.5773 2.88023 0.59464 C 0.86161 2.88023 0.29016 C 1.68053 1.85913 0.54462 H -0.94325 3.80711 1.04554 H 1.22756 3.80711 -0.16074 H 2.73794 1.87895 0.32519 H 1.3553 0.9325 0.99678 H -1.07098 0.9325 -0.11197 H -2.45363 1.87895 0.55959 C -0.46944 1.70824 -1.69707 H -0.88932 0.80508 -2.11893 H -1.21738 2.45496 -1.46688 C 0.82927 1.88226 -1.48388 H 1.57723 1.13558 -1.71406 H 1.24911 2.78544 -1.06201 Add virtual bond connecting atoms H16 and C3 Dist= 2.66D+00. Add virtual bond connecting atoms H16 and H6 Dist= 2.57D+00. The following ModRedundant input section has been read: B 1 11 F B 4 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2432 frozen, calculate D2E/DX2 analyt! ! R5 R(2,3) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.4098 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0801 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(6,16) 1.3626 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3275 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.4627 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 123.2581 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 113.2779 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1482 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.4747 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 114.3725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.148 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 114.3728 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 117.8702 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 121.4746 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 87.8644 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 123.258 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 123.4625 calculate D2E/DX2 analytically ! ! A14 A(7,4,8) 113.2781 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.0174 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 123.493 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 123.4896 calculate D2E/DX2 analytically ! ! A18 A(11,14,15) 123.4918 calculate D2E/DX2 analytically ! ! A19 A(11,14,16) 123.4911 calculate D2E/DX2 analytically ! ! A20 A(15,14,16) 113.0171 calculate D2E/DX2 analytically ! ! A21 A(3,16,14) 108.8769 calculate D2E/DX2 analytically ! ! A22 A(6,16,14) 151.3947 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.2784 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) 179.4547 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -179.2735 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -0.0973 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -44.5706 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 136.2006 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,16) 63.3525 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 136.2007 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,6) -43.0282 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,16) -115.8762 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,7) -179.2744 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 0.2774 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,7) -0.098 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,8) 179.4538 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,7) 58.0449 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -122.4033 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,14) -57.434 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,14) 70.5694 calculate D2E/DX2 analytically ! ! D19 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D20 D(12,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D23 D(11,14,16,3) 68.8603 calculate D2E/DX2 analytically ! ! D24 D(11,14,16,6) 42.2796 calculate D2E/DX2 analytically ! ! D25 D(15,14,16,3) -111.1397 calculate D2E/DX2 analytically ! ! D26 D(15,14,16,6) -137.7204 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396212 1.859126 0.340179 2 6 0 -0.577297 2.880228 0.594639 3 6 0 0.861608 2.880232 0.290160 4 6 0 1.680528 1.859126 0.544618 5 1 0 -0.943245 3.807108 1.045538 6 1 0 1.227557 3.807113 -0.160737 7 1 0 2.737939 1.878953 0.325195 8 1 0 1.355296 0.932503 0.996779 9 1 0 -1.070978 0.932498 -0.111972 10 1 0 -2.453625 1.878954 0.559590 11 6 0 -0.469443 1.708241 -1.697066 12 1 0 -0.889319 0.805078 -2.118934 13 1 0 -1.217381 2.454958 -1.466879 14 6 0 0.829266 1.882264 -1.483884 15 1 0 1.577232 1.135575 -1.714057 16 1 0 1.249111 2.785444 -1.062012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333425 0.000000 3 C 2.478490 1.470767 0.000000 4 C 3.083525 2.478493 1.333430 0.000000 5 H 2.120694 1.093771 2.164992 3.306016 0.000000 6 H 3.306015 2.164996 1.093771 2.120698 2.483441 7 H 4.134226 3.473606 2.127065 1.080119 4.217558 8 H 2.976668 2.773133 2.129950 1.081136 3.680900 9 H 1.081137 2.129947 2.773133 2.976665 3.101536 10 H 1.080119 2.127060 3.473603 4.134228 2.497032 11 C 2.243220 2.576257 2.663517 3.109708 3.485916 12 H 2.723086 3.430319 3.629841 3.848330 4.362222 13 H 1.911139 2.200094 2.755038 3.577570 2.866304 14 C 2.877585 2.700854 2.035735 2.200000 3.639340 15 H 3.685754 3.607754 2.751878 2.373985 4.594046 16 H 3.133997 2.467639 1.409792 1.904060 3.208113 6 7 8 9 10 6 H 0.000000 7 H 2.497035 0.000000 8 H 3.101539 1.805130 0.000000 9 H 3.680904 3.949018 2.667608 0.000000 10 H 4.217555 5.196853 3.949023 1.805128 0.000000 11 C 3.105701 3.795521 3.344883 1.864442 3.009754 12 H 4.162681 4.503773 3.842161 2.019191 3.282492 13 H 3.084161 4.380395 3.873776 2.043304 2.442674 14 C 2.369472 2.629792 2.707848 2.528859 3.866933 15 H 3.110015 2.461381 2.727476 3.101763 4.687205 16 H 1.362560 2.227707 2.771874 3.117498 4.142653 11 12 13 14 15 11 C 0.000000 12 H 1.081653 0.000000 13 H 1.081658 1.804136 0.000000 14 C 1.327545 2.125360 2.125331 0.000000 15 H 2.125350 2.521315 3.100279 1.081655 0.000000 16 H 2.125343 3.100293 2.521253 1.081655 1.804132 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 1.517075 -0.559994 0.491606 2 6 0 0.646360 -1.129328 -0.342501 3 6 0 -0.768004 -0.740814 -0.451064 4 6 0 -1.564406 -0.514466 0.594185 5 1 0 0.947359 -1.932050 -1.021745 6 1 0 -1.136464 -0.660353 -1.477757 7 1 0 -2.604794 -0.240656 0.497856 8 1 0 -1.236639 -0.593102 1.621434 9 1 0 1.256747 0.240693 1.169829 10 1 0 2.556023 -0.849243 0.551438 11 6 0 0.734741 1.438922 -0.159797 12 1 0 1.214480 2.146202 0.503209 13 1 0 1.437939 0.880026 -0.762402 14 6 0 -0.580789 1.273873 -0.227000 15 1 0 -1.284017 1.832746 0.375585 16 1 0 -1.060497 0.566580 -0.890019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6298949 4.0043922 2.6258170 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.0683319978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.231616332321 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0110 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=1.79D-02 Max=9.11D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.44D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.16D-04 Max=2.97D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.54D-05 Max=5.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=7.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.67D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.34D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.95D-08 Max=4.95D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.19D-08 Max=9.53D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.43D-09 Max=4.66D-09 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 -- -1.13995 -0.98640 -0.93400 -0.81472 -0.73571 Alpha occ. eigenvalues -- -0.70387 -0.62246 -0.58725 -0.54734 -0.53470 Alpha occ. eigenvalues -- -0.50732 -0.47173 -0.44969 -0.43190 -0.41389 Alpha occ. eigenvalues -- -0.34729 -0.31134 Alpha virt. eigenvalues -- 0.01594 0.05867 0.06388 0.15379 0.18643 Alpha virt. eigenvalues -- 0.20345 0.20747 0.21222 0.21585 0.22375 Alpha virt. eigenvalues -- 0.22849 0.23138 0.23689 0.24431 0.24575 Alpha virt. eigenvalues -- 0.24962 0.25363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283877 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.010941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.426824 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855598 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860489 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.844412 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832469 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.820547 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856310 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.368607 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860703 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.836708 0.000000 0.000000 0.000000 14 C 0.000000 4.319838 0.000000 0.000000 15 H 0.000000 0.000000 0.850540 0.000000 16 H 0.000000 0.000000 0.000000 0.799090 Mulliken charges: 1 1 C -0.283877 2 C -0.173045 3 C -0.010941 4 C -0.426824 5 H 0.144402 6 H 0.139511 7 H 0.155588 8 H 0.167531 9 H 0.179453 10 H 0.143690 11 C -0.368607 12 H 0.139297 13 H 0.163292 14 C -0.319838 15 H 0.149460 16 H 0.200910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039265 2 C -0.028643 3 C 0.128570 4 C -0.103706 11 C -0.066018 14 C 0.030532 APT charges: 1 1 C -0.283877 2 C -0.173045 3 C -0.010941 4 C -0.426824 5 H 0.144402 6 H 0.139511 7 H 0.155588 8 H 0.167531 9 H 0.179453 10 H 0.143690 11 C -0.368607 12 H 0.139297 13 H 0.163292 14 C -0.319838 15 H 0.149460 16 H 0.200910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039265 2 C -0.028643 3 C 0.128570 4 C -0.103706 11 C -0.066018 14 C 0.030532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0782 Y= -0.4261 Z= -0.2594 Tot= 0.5049 N-N= 1.470683319978D+02 E-N=-2.514509651355D+02 KE=-2.114338773412D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.929 4.737 25.152 -0.577 8.074 30.991 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 -0.015732612 -0.001685647 0.037616878 2 6 -0.002126063 0.015327793 0.030157006 3 6 -0.027116588 0.028490495 0.102085992 4 6 0.029036670 -0.029464416 0.059109295 5 1 0.000125515 -0.000216552 -0.000092610 6 1 0.004147557 0.021761384 0.013132258 7 1 0.001814010 -0.000728276 0.003541852 8 1 0.000720817 0.000391857 0.001860152 9 1 -0.004351624 -0.016589562 0.017847916 10 1 -0.001071287 0.000579251 0.000272440 11 6 -0.000241598 -0.010242111 -0.052058744 12 1 0.000497156 -0.000520450 -0.001149911 13 1 -0.003649630 0.008805011 -0.028798882 14 6 -0.007000351 -0.037248818 -0.078942104 15 1 0.001138205 -0.001234195 -0.001758284 16 1 0.023809824 0.022574234 -0.102823253 ------------------------------------------------------------------- Cartesian Forces: Max 0.102823253 RMS 0.030395517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086224030 RMS 0.022220746 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00492 0.00799 0.01404 0.01756 0.02080 Eigenvalues --- 0.02193 0.02490 0.02730 0.03288 0.03784 Eigenvalues --- 0.04411 0.05069 0.05738 0.08431 0.08683 Eigenvalues --- 0.08814 0.08943 0.09404 0.10869 0.10990 Eigenvalues --- 0.11124 0.11957 0.12857 0.14425 0.20369 Eigenvalues --- 0.23838 0.26008 0.26086 0.26753 0.27201 Eigenvalues --- 0.27785 0.27899 0.28175 0.28353 0.35195 Eigenvalues --- 0.42569 0.52130 0.75374 0.79773 0.83956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.44416402D-02 EMin= 4.92265604D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05809952 RMS(Int)= 0.00433513 Iteration 2 RMS(Cart)= 0.00403999 RMS(Int)= 0.00140147 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00140120 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00140120 Iteration 1 RMS(Cart)= 0.00024669 RMS(Int)= 0.00006606 Iteration 2 RMS(Cart)= 0.00004248 RMS(Int)= 0.00007058 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00007224 Iteration 4 RMS(Cart)= 0.00000137 RMS(Int)= 0.00007256 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51981 0.01350 0.00000 0.01145 0.01144 2.53125 R2 2.04305 0.00545 0.00000 0.00527 0.00527 2.04832 R3 2.04113 0.00111 0.00000 0.00178 0.00178 2.04291 R4 4.23907 0.08325 0.00000 0.00000 0.00000 4.23907 R5 2.77935 -0.00888 0.00000 -0.00876 -0.00853 2.77081 R6 2.06693 -0.00026 0.00000 -0.00676 -0.00676 2.06017 R7 2.51982 0.01817 0.00000 0.00837 0.00895 2.52876 R8 2.06693 0.01521 0.00000 0.01560 0.01264 2.07957 R9 2.66412 0.07559 0.00000 0.23278 0.23487 2.89899 R10 2.04113 0.00104 0.00000 0.00247 0.00247 2.04360 R11 2.04305 0.00023 0.00000 0.00161 0.00161 2.04466 R12 4.15740 0.08622 0.00000 0.00000 0.00000 4.15740 R13 2.57487 0.03550 0.00000 0.12877 0.13056 2.70543 R14 2.04403 0.00069 0.00000 -0.00142 -0.00142 2.04261 R15 2.04404 0.00247 0.00000 0.00427 0.00427 2.04830 R16 2.50870 0.03752 0.00000 0.01906 0.01896 2.52765 R17 2.04403 0.00201 0.00000 -0.00137 -0.00137 2.04266 R18 2.04403 0.03681 0.00000 0.02348 0.02429 2.06832 A1 2.15483 0.01504 0.00000 0.01680 0.01635 2.17118 A2 2.15126 -0.00801 0.00000 -0.00924 -0.00969 2.14157 A3 1.97707 -0.00692 0.00000 -0.00720 -0.00765 1.96942 A4 2.16680 -0.03457 0.00000 -0.04915 -0.04879 2.11801 A5 2.12013 0.01743 0.00000 0.02210 0.02179 2.14192 A6 1.99618 0.01711 0.00000 0.02676 0.02644 2.02261 A7 2.16679 -0.02015 0.00000 -0.02445 -0.02581 2.14098 A8 1.99618 0.00930 0.00000 0.01207 0.01489 2.01107 A9 2.05722 0.00848 0.00000 0.01345 0.01095 2.06817 A10 2.12013 0.01105 0.00000 0.01342 0.00862 2.12875 A11 1.53352 -0.00135 0.00000 -0.04638 -0.04382 1.48971 A12 2.15126 0.00258 0.00000 0.00598 0.00592 2.15718 A13 2.15483 -0.00084 0.00000 -0.00303 -0.00309 2.15174 A14 1.97708 -0.00176 0.00000 -0.00307 -0.00312 1.97396 A15 1.97253 -0.00414 0.00000 0.00650 0.00594 1.97847 A16 2.15536 -0.00564 0.00000 -0.00230 -0.00286 2.15250 A17 2.15530 0.00978 0.00000 -0.00420 -0.00476 2.15054 A18 2.15534 0.00110 0.00000 -0.00149 -0.00163 2.15371 A19 2.15533 -0.00327 0.00000 -0.01178 -0.01151 2.14381 A20 1.97252 0.00218 0.00000 0.01327 0.01313 1.98565 A21 1.90026 0.00281 0.00000 -0.04292 -0.04379 1.85647 A22 2.64234 -0.01554 0.00000 -0.08683 -0.08595 2.55638 D1 0.00486 0.01978 0.00000 0.08484 0.08478 0.08964 D2 3.13208 0.01711 0.00000 0.05903 0.05908 -3.09203 D3 -3.12891 0.00145 0.00000 0.02493 0.02488 -3.10403 D4 -0.00170 -0.00122 0.00000 -0.00089 -0.00082 -0.00252 D5 -0.77790 0.01227 0.00000 0.06007 0.05933 -0.71858 D6 2.37715 -0.00470 0.00000 -0.02703 -0.02683 2.35032 D7 1.10571 0.00221 0.00000 -0.01358 -0.01253 1.09318 D8 2.37715 0.01472 0.00000 0.08422 0.08335 2.46050 D9 -0.75098 -0.00224 0.00000 -0.00288 -0.00281 -0.75380 D10 -2.02242 0.00466 0.00000 0.01057 0.01149 -2.01093 D11 -3.12893 -0.00355 0.00000 -0.02944 -0.02870 3.12556 D12 0.00484 -0.00653 0.00000 -0.05014 -0.04940 -0.04455 D13 -0.00171 0.01453 0.00000 0.06354 0.06321 0.06150 D14 3.13206 0.01155 0.00000 0.04284 0.04251 -3.10861 D15 1.01307 -0.00539 0.00000 -0.00070 -0.00112 1.01196 D16 -2.13634 -0.00837 0.00000 -0.02140 -0.02182 -2.15816 D17 -1.00241 0.02202 0.00000 0.01187 0.00954 -0.99287 D18 1.23167 0.00030 0.00000 -0.04205 -0.04466 1.18700 D19 0.00000 0.00065 0.00000 0.00324 0.00334 0.00334 D20 3.14159 -0.00219 0.00000 -0.00140 -0.00147 3.14012 D21 3.14159 0.02653 0.00000 0.06960 0.06967 -3.07192 D22 0.00000 0.02369 0.00000 0.06496 0.06486 0.06486 D23 1.20184 0.02143 0.00000 -0.00354 0.00019 1.20203 D24 0.73792 0.01135 0.00000 0.08527 0.08209 0.82001 D25 -1.93975 0.01886 0.00000 -0.00774 -0.00419 -1.94395 D26 -2.40367 0.00878 0.00000 0.08107 0.07771 -2.32597 Item Value Threshold Converged? Maximum Force 0.055240 0.000450 NO RMS Force 0.016077 0.000300 NO Maximum Displacement 0.177752 0.001800 NO RMS Displacement 0.060022 0.001200 NO Predicted change in Energy=-3.552482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352147 1.844998 0.355885 2 6 0 -0.585937 2.907280 0.636395 3 6 0 0.848528 2.914758 0.332832 4 6 0 1.636151 1.852881 0.539591 5 1 0 -0.986413 3.825910 1.065654 6 1 0 1.221965 3.832898 -0.145264 7 1 0 2.692356 1.837083 0.307940 8 1 0 1.284387 0.929485 0.980389 9 1 0 -0.976916 0.903951 -0.029501 10 1 0 -2.417457 1.828538 0.539025 11 6 0 -0.468876 1.718263 -1.702223 12 1 0 -0.912557 0.807604 -2.079308 13 1 0 -1.187698 2.514785 -1.548201 14 6 0 0.846430 1.871688 -1.513696 15 1 0 1.572034 1.099081 -1.725795 16 1 0 1.287183 2.798199 -1.132567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339481 0.000000 3 C 2.447016 1.466252 0.000000 4 C 2.993950 2.461463 1.338164 0.000000 5 H 2.135778 1.090195 2.175829 3.323767 0.000000 6 H 3.290737 2.176297 1.100459 2.135659 2.518592 7 H 4.044795 3.464161 2.135816 1.081426 4.250048 8 H 2.859979 2.743741 2.133217 1.081990 3.681451 9 H 1.083923 2.147000 2.739868 2.837684 3.120465 10 H 1.081063 2.127823 3.448049 4.053681 2.512911 11 C 2.243220 2.626138 2.703442 3.078147 3.517267 12 H 2.683205 3.448241 3.655125 3.800940 4.359635 13 H 2.025142 2.299702 2.800799 3.573670 2.931178 14 C 2.886137 2.783346 2.120770 2.200000 3.719052 15 H 3.666145 3.675101 2.838677 2.388368 4.666202 16 H 3.176499 2.578702 1.534079 1.952311 3.325298 6 7 8 9 10 6 H 0.000000 7 H 2.520063 0.000000 8 H 3.114610 1.805076 0.000000 9 H 3.664315 3.801074 2.476696 0.000000 10 H 4.210832 5.115043 3.834938 1.803674 0.000000 11 C 3.123259 3.748102 3.300381 1.928525 2.971922 12 H 4.177214 4.444567 3.768709 2.053079 3.187899 13 H 3.084174 4.354235 3.875326 2.223885 2.517887 14 C 2.420739 2.593646 2.701854 2.542428 3.855967 15 H 3.177165 2.436360 2.726709 3.068002 4.645165 16 H 1.431650 2.230093 2.820760 3.151361 4.178376 11 12 13 14 15 11 C 0.000000 12 H 1.080901 0.000000 13 H 1.083916 1.808935 0.000000 14 C 1.337577 2.132188 2.133645 0.000000 15 H 2.132899 2.526484 3.106747 1.080929 0.000000 16 H 2.138812 3.114104 2.525492 1.094507 1.822104 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 1.504593 -0.469875 0.508191 2 6 0 0.717215 -1.131920 -0.349678 3 6 0 -0.713474 -0.830602 -0.460284 4 6 0 -1.485376 -0.589386 0.605861 5 1 0 1.096946 -1.894722 -1.029724 6 1 0 -1.096733 -0.745480 -1.488329 7 1 0 -2.538343 -0.351669 0.540807 8 1 0 -1.123254 -0.637773 1.624305 9 1 0 1.149961 0.260963 1.225827 10 1 0 2.567785 -0.650473 0.583719 11 6 0 0.648041 1.487502 -0.175203 12 1 0 1.111532 2.184384 0.508813 13 1 0 1.351380 1.020144 -0.854735 14 6 0 -0.671819 1.276966 -0.227719 15 1 0 -1.381657 1.788432 0.407057 16 1 0 -1.132700 0.570083 -0.924749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406960 4.0945154 2.6308169 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5619416319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 0.002638 -0.001160 -0.029297 Ang= 3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.195819685987 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0093 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 -0.014013058 0.001127043 0.035190915 2 6 -0.002584848 0.006362106 0.018532964 3 6 -0.016431405 0.022795997 0.078386618 4 6 0.021731560 -0.019297888 0.048983524 5 1 -0.000367544 -0.000296638 -0.001033921 6 1 0.002149211 0.012273609 0.012808654 7 1 0.001235799 -0.000207439 0.003151260 8 1 0.000756029 0.000522199 0.002020165 9 1 -0.002914343 -0.010154567 0.014334861 10 1 -0.000801210 0.000579463 -0.000583909 11 6 0.007486341 -0.004159230 -0.044609047 12 1 0.000495934 -0.000310419 -0.000645499 13 1 -0.001207111 0.004088537 -0.019460952 14 6 -0.011115337 -0.024610130 -0.064597758 15 1 0.000251356 -0.000749432 -0.001153297 16 1 0.015328626 0.012036787 -0.081324578 ------------------------------------------------------------------- Cartesian Forces: Max 0.081324578 RMS 0.023725352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070167963 RMS 0.016410131 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.58D-02 DEPred=-3.55D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1490D+00 Trust test= 1.01D+00 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10889387 RMS(Int)= 0.03027537 Iteration 2 RMS(Cart)= 0.02996196 RMS(Int)= 0.00709798 Iteration 3 RMS(Cart)= 0.00083084 RMS(Int)= 0.00706548 Iteration 4 RMS(Cart)= 0.00001902 RMS(Int)= 0.00706547 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00706547 Iteration 1 RMS(Cart)= 0.00109797 RMS(Int)= 0.00028608 Iteration 2 RMS(Cart)= 0.00018888 RMS(Int)= 0.00030551 Iteration 3 RMS(Cart)= 0.00003318 RMS(Int)= 0.00031251 Iteration 4 RMS(Cart)= 0.00000580 RMS(Int)= 0.00031382 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00031406 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53125 0.00737 0.02289 0.00000 0.02281 2.55407 R2 2.04832 0.00271 0.01053 0.00000 0.01053 2.05885 R3 2.04291 0.00068 0.00357 0.00000 0.00357 2.04648 R4 4.23907 0.06634 0.00000 0.00000 0.00000 4.23907 R5 2.77081 -0.00414 -0.01706 0.00000 -0.01663 2.75418 R6 2.06017 -0.00052 -0.01351 0.00000 -0.01351 2.04666 R7 2.52876 0.01197 0.01789 0.00000 0.01956 2.54832 R8 2.07957 0.00645 0.02528 0.00000 0.01473 2.09430 R9 2.89899 0.05917 0.46974 0.00000 0.47566 3.37465 R10 2.04360 0.00053 0.00494 0.00000 0.00494 2.04854 R11 2.04466 0.00013 0.00323 0.00000 0.00323 2.04789 R12 4.15740 0.07017 0.00000 0.00000 0.00000 4.15740 R13 2.70543 0.02727 0.26112 0.00000 0.26916 2.97459 R14 2.04261 0.00028 -0.00284 0.00000 -0.00284 2.03976 R15 2.04830 0.00104 0.00853 0.00000 0.00853 2.05684 R16 2.52765 0.01918 0.03792 0.00000 0.03772 2.56537 R17 2.04266 0.00093 -0.00274 0.00000 -0.00274 2.03992 R18 2.06832 0.02258 0.04857 0.00000 0.05125 2.11957 A1 2.17118 0.00862 0.03269 0.00000 0.03007 2.20125 A2 2.14157 -0.00486 -0.01938 0.00000 -0.02201 2.11956 A3 1.96942 -0.00426 -0.01531 0.00000 -0.01796 1.95145 A4 2.11801 -0.01884 -0.09758 0.00000 -0.09728 2.02073 A5 2.14192 0.00921 0.04358 0.00000 0.04257 2.18450 A6 2.02261 0.00953 0.05287 0.00000 0.05184 2.07446 A7 2.14098 -0.01194 -0.05162 0.00000 -0.05929 2.08169 A8 2.01107 0.00586 0.02979 0.00000 0.04118 2.05225 A9 2.06817 0.00190 0.02189 0.00000 0.00769 2.07586 A10 2.12875 0.00526 0.01725 0.00000 -0.00645 2.12231 A11 1.48971 0.00164 -0.08763 0.00000 -0.07477 1.41494 A12 2.15718 0.00153 0.01185 0.00000 0.01153 2.16871 A13 2.15174 -0.00047 -0.00618 0.00000 -0.00650 2.14524 A14 1.97396 -0.00113 -0.00624 0.00000 -0.00656 1.96740 A15 1.97847 -0.00223 0.01189 0.00000 0.00844 1.98691 A16 2.15250 -0.00349 -0.00572 0.00000 -0.00912 2.14338 A17 2.15054 0.00485 -0.00952 0.00000 -0.01291 2.13763 A18 2.15371 0.00041 -0.00326 0.00000 -0.00348 2.15023 A19 2.14381 -0.00217 -0.02303 0.00000 -0.02264 2.12117 A20 1.98565 0.00175 0.02627 0.00000 0.02605 2.01170 A21 1.85647 0.00315 -0.08759 0.00000 -0.08991 1.76656 A22 2.55638 -0.01011 -0.17191 0.00000 -0.16564 2.39074 D1 0.08964 0.01523 0.16956 0.00000 0.16927 0.25891 D2 -3.09203 0.01239 0.11815 0.00000 0.11811 -2.97393 D3 -3.10403 0.00225 0.04976 0.00000 0.04981 -3.05423 D4 -0.00252 -0.00058 -0.00165 0.00000 -0.00136 -0.00388 D5 -0.71858 0.00792 0.11866 0.00000 0.11528 -0.60329 D6 2.35032 -0.00424 -0.05366 0.00000 -0.05520 2.29512 D7 1.09318 0.00314 -0.02506 0.00000 -0.01890 1.07428 D8 2.46050 0.01052 0.16669 0.00000 0.16296 2.62346 D9 -0.75380 -0.00163 -0.00563 0.00000 -0.00752 -0.76132 D10 -2.01093 0.00575 0.02297 0.00000 0.02878 -1.98216 D11 3.12556 -0.00260 -0.05739 0.00000 -0.05286 3.07270 D12 -0.04455 -0.00558 -0.09879 0.00000 -0.09425 -0.13881 D13 0.06150 0.01041 0.12642 0.00000 0.12287 0.18437 D14 -3.10861 0.00743 0.08502 0.00000 0.08148 -3.02713 D15 1.01196 -0.00258 -0.00223 0.00000 -0.00322 1.00873 D16 -2.15816 -0.00557 -0.04363 0.00000 -0.04461 -2.20277 D17 -0.99287 0.01326 0.01908 0.00000 0.00900 -0.98387 D18 1.18700 0.00079 -0.08933 0.00000 -0.10091 1.08609 D19 0.00334 0.00062 0.00667 0.00000 0.00709 0.01043 D20 3.14012 -0.00144 -0.00294 0.00000 -0.00284 3.13728 D21 -3.07192 0.01776 0.13934 0.00000 0.13923 -2.93270 D22 0.06486 0.01570 0.12972 0.00000 0.12930 0.19416 D23 1.20203 0.01264 0.00039 0.00000 0.02031 1.22234 D24 0.82001 0.00969 0.16418 0.00000 0.14556 0.96557 D25 -1.94395 0.01076 -0.00838 0.00000 0.01106 -1.93289 D26 -2.32597 0.00781 0.15541 0.00000 0.13631 -2.18966 Item Value Threshold Converged? Maximum Force 0.043827 0.000450 NO RMS Force 0.010763 0.000300 NO Maximum Displacement 0.354035 0.001800 NO RMS Displacement 0.121643 0.001200 NO Predicted change in Energy=-3.776566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251576 1.818142 0.387602 2 6 0 -0.601216 2.955175 0.720595 3 6 0 0.824860 2.980701 0.420900 4 6 0 1.541580 1.843447 0.527928 5 1 0 -1.070157 3.851475 1.107540 6 1 0 1.222381 3.870065 -0.107527 7 1 0 2.590085 1.756087 0.266879 8 1 0 1.137132 0.929813 0.947561 9 1 0 -0.789569 0.863620 0.137727 10 1 0 -2.325511 1.729417 0.495187 11 6 0 -0.472028 1.744090 -1.714506 12 1 0 -0.955750 0.821372 -1.996822 13 1 0 -1.130818 2.610274 -1.734664 14 6 0 0.873054 1.854541 -1.568009 15 1 0 1.554809 1.033724 -1.731544 16 1 0 1.353756 2.825463 -1.277692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351554 0.000000 3 C 2.379966 1.457451 0.000000 4 C 2.796794 2.421701 1.348513 0.000000 5 H 2.164641 1.083045 2.195635 3.345041 0.000000 6 H 3.252077 2.201890 1.108254 2.147759 2.594699 7 H 3.844059 3.439197 2.153931 1.084039 4.300550 8 H 2.609332 2.678705 2.140334 1.083697 3.665219 9 H 1.089496 2.179407 2.677424 2.558627 3.153815 10 H 1.082950 2.127553 3.390585 3.868911 2.540477 11 C 2.243220 2.722707 2.787666 3.015460 3.572503 12 H 2.601258 3.473207 3.698466 3.695357 4.339549 13 H 2.268494 2.535297 2.933998 3.584558 3.101997 14 C 2.887870 2.936423 2.286114 2.200000 3.862949 15 H 3.603039 3.788589 2.992751 2.400217 4.784409 16 H 3.252024 2.798552 1.785789 2.063951 3.552096 6 7 8 9 10 6 H 0.000000 7 H 2.545524 0.000000 8 H 3.124990 1.804752 0.000000 9 H 3.625852 3.497890 2.091026 0.000000 10 H 4.187263 4.920967 3.582444 1.799028 0.000000 11 C 3.158033 3.647268 3.215439 2.075289 2.884156 12 H 4.196215 4.309406 3.614044 2.141425 2.985113 13 H 3.126051 4.310560 3.893826 2.583234 2.678700 14 C 2.513438 2.514896 2.693131 2.579879 3.808313 15 H 3.285235 2.363747 2.713459 3.003201 4.527604 16 H 1.574083 2.248949 2.931240 3.232040 4.228643 11 12 13 14 15 11 C 0.000000 12 H 1.079397 0.000000 13 H 1.088433 1.816465 0.000000 14 C 1.357537 2.143792 2.148118 0.000000 15 H 2.147785 2.533451 3.114179 1.079479 0.000000 16 H 2.166486 3.141234 2.535397 1.121627 1.859229 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 1.444382 0.342839 0.537856 2 6 0 1.257053 -0.645626 -0.364664 3 6 0 -0.105577 -1.150019 -0.478627 4 6 0 -0.881454 -1.208072 0.622796 5 1 0 2.011476 -1.019397 -1.045933 6 1 0 -0.533750 -1.246268 -1.496287 7 1 0 -1.922532 -1.510220 0.620623 8 1 0 -0.503858 -1.014385 1.619944 9 1 0 0.750585 0.632597 1.326327 10 1 0 2.401139 0.839538 0.641238 11 6 0 -0.243357 1.620685 -0.204224 12 1 0 -0.134930 2.409752 0.524277 13 1 0 0.473831 1.674563 -1.021185 14 6 0 -1.307370 0.777808 -0.222708 15 1 0 -2.123624 0.840809 0.480878 16 1 0 -1.400402 -0.032676 -0.992454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3206119 4.0914733 2.6430994 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8097866966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961633 0.003634 -0.001461 -0.274310 Ang= 31.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155036881850 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0074 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 -0.017941006 0.005419868 0.031888052 2 6 -0.000575214 -0.007184460 0.000482065 3 6 -0.000290511 0.009832307 0.039444229 4 6 0.016837159 -0.003736517 0.032106791 5 1 -0.001376803 -0.000342247 -0.002442114 6 1 -0.000768580 0.002760061 0.015049993 7 1 0.000020855 0.001161653 0.003532768 8 1 0.001710144 0.000619967 0.002368040 9 1 -0.002021121 -0.000075581 0.007819694 10 1 -0.000457627 0.000351666 -0.001663139 11 6 0.022443843 0.003642250 -0.034158363 12 1 0.000227533 0.000005988 -0.000175179 13 1 0.001730728 -0.002610648 -0.004180886 14 6 -0.020571480 -0.003521435 -0.039415256 15 1 -0.000555080 0.000495186 -0.000390175 16 1 0.001587160 -0.006818058 -0.050266519 ------------------------------------------------------------------- Cartesian Forces: Max 0.050266519 RMS 0.015146300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044243476 RMS 0.009476872 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.00814 0.01403 0.01773 0.02072 Eigenvalues --- 0.02209 0.02482 0.02724 0.03188 0.03699 Eigenvalues --- 0.04229 0.05019 0.05489 0.08024 0.08655 Eigenvalues --- 0.08756 0.08923 0.09268 0.10550 0.10990 Eigenvalues --- 0.11092 0.11457 0.12914 0.15366 0.20128 Eigenvalues --- 0.23300 0.26007 0.26094 0.26237 0.27202 Eigenvalues --- 0.27808 0.27900 0.28104 0.28346 0.34018 Eigenvalues --- 0.42386 0.49998 0.75161 0.79067 0.83418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.51574217D-02 EMin= 5.08776646D-03 Quartic linear search produced a step of 0.70423. Iteration 1 RMS(Cart)= 0.09608447 RMS(Int)= 0.04911716 Iteration 2 RMS(Cart)= 0.04186383 RMS(Int)= 0.01070639 Iteration 3 RMS(Cart)= 0.00621579 RMS(Int)= 0.00899533 Iteration 4 RMS(Cart)= 0.00011330 RMS(Int)= 0.00899513 Iteration 5 RMS(Cart)= 0.00000394 RMS(Int)= 0.00899513 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00899513 Iteration 1 RMS(Cart)= 0.00105320 RMS(Int)= 0.00024106 Iteration 2 RMS(Cart)= 0.00015968 RMS(Int)= 0.00025665 Iteration 3 RMS(Cart)= 0.00002589 RMS(Int)= 0.00026192 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00026285 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00026301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55407 -0.00055 0.01607 -0.01711 -0.00069 2.55337 R2 2.05885 -0.00258 0.00742 -0.01175 -0.00434 2.05451 R3 2.04648 0.00026 0.00251 -0.00415 -0.00164 2.04484 R4 4.23907 0.04140 0.00000 0.00000 0.00000 4.23907 R5 2.75418 0.00731 -0.01171 0.01250 -0.00077 2.75342 R6 2.04666 -0.00056 -0.00952 0.01509 0.00557 2.05223 R7 2.54832 0.00385 0.01377 -0.01196 0.00269 2.55101 R8 2.09430 -0.00441 0.01037 -0.07421 -0.06827 2.02603 R9 3.37465 0.03146 0.33497 0.18466 0.51583 3.89049 R10 2.04854 -0.00092 0.00348 -0.00346 0.00002 2.04856 R11 2.04789 -0.00024 0.00227 -0.00190 0.00037 2.04826 R12 4.15740 0.04424 0.00000 0.00000 0.00000 4.15740 R13 2.97459 0.01721 0.18955 0.23125 0.42938 3.40396 R14 2.03976 -0.00006 -0.00200 0.00131 -0.00069 2.03908 R15 2.05684 -0.00305 0.00601 -0.01622 -0.01021 2.04663 R16 2.56537 -0.01015 0.02656 -0.02880 -0.00139 2.56399 R17 2.03992 -0.00067 -0.00193 0.00485 0.00292 2.04283 R18 2.11957 -0.00095 0.03609 -0.08449 -0.04718 2.07239 A1 2.20125 0.00072 0.02118 -0.05360 -0.03479 2.16646 A2 2.11956 -0.00041 -0.01550 0.02631 0.00844 2.12801 A3 1.95145 -0.00090 -0.01265 0.02568 0.01060 1.96205 A4 2.02073 0.01241 -0.06850 0.12740 0.05373 2.07446 A5 2.18450 -0.00736 0.02998 -0.06634 -0.03656 2.14793 A6 2.07446 -0.00527 0.03651 -0.06626 -0.02983 2.04462 A7 2.08169 0.00629 -0.04176 0.10079 0.05090 2.13260 A8 2.05225 -0.00255 0.02900 -0.02998 0.01612 2.06837 A9 2.07586 -0.00772 0.00541 -0.07699 -0.08542 1.99043 A10 2.12231 -0.00441 -0.00454 -0.06488 -0.09178 2.03053 A11 1.41494 0.00392 -0.05266 -0.01071 -0.04815 1.36678 A12 2.16871 -0.00092 0.00812 -0.02187 -0.01516 2.15355 A13 2.14524 0.00122 -0.00458 0.01601 0.01003 2.15527 A14 1.96740 -0.00050 -0.00462 0.00209 -0.00396 1.96344 A15 1.98691 -0.00053 0.00594 0.00483 0.00787 1.99478 A16 2.14338 -0.00094 -0.00642 0.00591 -0.00330 2.14008 A17 2.13763 0.00091 -0.00909 -0.01066 -0.02255 2.11508 A18 2.15023 0.00005 -0.00245 -0.02251 -0.02523 2.12500 A19 2.12117 -0.00062 -0.01595 0.02156 0.00396 2.12513 A20 2.01170 0.00056 0.01834 0.00009 0.01791 2.02961 A21 1.76656 0.00194 -0.06331 -0.07918 -0.14876 1.61780 A22 2.39074 -0.00468 -0.11665 -0.11744 -0.23260 2.15814 D1 0.25891 0.00774 0.11920 0.09091 0.21014 0.46905 D2 -2.97393 0.00480 0.08317 0.02081 0.10348 -2.87045 D3 -3.05423 0.00303 0.03507 0.08116 0.11674 -2.93749 D4 -0.00388 0.00009 -0.00096 0.01105 0.01007 0.00619 D5 -0.60329 -0.00012 0.08118 -0.00688 0.07277 -0.53053 D6 2.29512 -0.00373 -0.03887 0.00982 -0.03649 2.25862 D7 1.07428 0.00405 -0.01331 -0.00668 -0.01532 1.05895 D8 2.62346 0.00282 0.11476 0.05940 0.17386 2.79732 D9 -0.76132 -0.00079 -0.00530 0.07609 0.06460 -0.69672 D10 -1.98216 0.00699 0.02027 0.05959 0.08577 -1.89639 D11 3.07270 -0.00110 -0.03723 0.02670 -0.00996 3.06273 D12 -0.13881 -0.00475 -0.06638 -0.04472 -0.11041 -0.24922 D13 0.18437 0.00230 0.08653 0.00300 0.08207 0.26644 D14 -3.02713 -0.00134 0.05738 -0.06842 -0.01838 -3.04552 D15 1.00873 0.00486 -0.00227 0.10899 0.11344 1.12217 D16 -2.20277 0.00121 -0.03142 0.03757 0.01299 -2.18978 D17 -0.98387 -0.00281 0.00634 -0.06965 -0.08052 -1.06439 D18 1.08609 0.00560 -0.07106 0.03093 -0.05219 1.03390 D19 0.01043 0.00029 0.00499 0.03718 0.04125 0.05168 D20 3.13728 -0.00054 -0.00200 -0.03603 -0.03645 3.10083 D21 -2.93270 0.00401 0.09805 0.03622 0.13269 -2.80001 D22 0.19416 0.00317 0.09106 -0.03700 0.05498 0.24915 D23 1.22234 0.00003 0.01430 0.08953 0.12967 1.35201 D24 0.96557 0.00532 0.10251 0.22048 0.29366 1.25923 D25 -1.93289 -0.00075 0.00779 0.02159 0.05565 -1.87723 D26 -2.18966 0.00454 0.09599 0.15254 0.21964 -1.97002 Item Value Threshold Converged? Maximum Force 0.022840 0.000450 NO RMS Force 0.005435 0.000300 NO Maximum Displacement 0.348794 0.001800 NO RMS Displacement 0.111481 0.001200 NO Predicted change in Energy=-2.129571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307651 1.836654 0.379295 2 6 0 -0.605485 2.919493 0.779459 3 6 0 0.829602 2.958424 0.530474 4 6 0 1.583655 1.839334 0.493387 5 1 0 -1.075111 3.838952 1.116248 6 1 0 1.243471 3.826819 0.057128 7 1 0 2.637760 1.838346 0.240354 8 1 0 1.243705 0.876783 0.857742 9 1 0 -0.884468 0.841047 0.271191 10 1 0 -2.389639 1.828677 0.367257 11 6 0 -0.472769 1.735093 -1.700295 12 1 0 -0.943564 0.777570 -1.860965 13 1 0 -1.113380 2.585476 -1.898828 14 6 0 0.871646 1.879361 -1.587824 15 1 0 1.545195 1.041456 -1.701202 16 1 0 1.338064 2.863921 -1.462265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351188 0.000000 3 C 2.418486 1.457046 0.000000 4 C 2.893557 2.457827 1.349939 0.000000 5 H 2.146246 1.085994 2.178622 3.384593 0.000000 6 H 3.251580 2.182576 1.072126 2.063043 2.549059 7 H 3.947857 3.460947 2.146668 1.084050 4.307555 8 H 2.767613 2.756500 2.147513 1.083893 3.770700 9 H 1.087200 2.157801 2.736521 2.671625 3.120561 10 H 1.082084 2.131430 3.415623 3.975310 2.515984 11 C 2.243220 2.751290 2.858154 3.008652 3.566785 12 H 2.504592 3.416719 3.690423 3.613468 4.272372 13 H 2.405892 2.746406 3.133015 3.681497 3.265479 14 C 2.936106 2.977888 2.377674 2.200000 3.865472 15 H 3.619328 3.782344 3.027742 2.335447 4.757102 16 H 3.383257 2.967456 2.058756 2.221412 3.663718 6 7 8 9 10 6 H 0.000000 7 H 2.435496 0.000000 8 H 3.056746 1.802543 0.000000 9 H 3.672708 3.660826 2.207813 0.000000 10 H 4.157913 5.029010 3.787858 1.802826 0.000000 11 C 3.226350 3.667720 3.197895 2.203536 2.820979 12 H 4.214276 4.285635 3.490753 2.133919 2.856734 13 H 3.304761 4.382392 4.009259 2.793639 2.708639 14 C 2.576183 2.542258 2.669154 2.760067 3.802748 15 H 3.307720 2.366088 2.581900 3.135883 4.514550 16 H 1.801299 2.374854 3.056150 3.469372 4.279562 11 12 13 14 15 11 C 0.000000 12 H 1.079033 0.000000 13 H 1.083028 1.816258 0.000000 14 C 1.356804 2.140920 2.129707 0.000000 15 H 2.133849 2.507805 3.080759 1.081021 0.000000 16 H 2.147097 3.117314 2.505533 1.096663 1.849696 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 1.523867 0.183205 0.502217 2 6 0 1.178002 -0.822229 -0.331563 3 6 0 -0.225615 -1.199528 -0.433965 4 6 0 -1.082541 -1.069615 0.600992 5 1 0 1.859985 -1.247449 -1.061953 6 1 0 -0.665201 -1.275754 -1.408854 7 1 0 -2.143953 -1.276963 0.526329 8 1 0 -0.764507 -0.897278 1.622744 9 1 0 0.960195 0.461166 1.389356 10 1 0 2.509834 0.628650 0.483403 11 6 0 -0.037870 1.641236 -0.181272 12 1 0 0.203121 2.307250 0.632769 13 1 0 0.589920 1.760914 -1.055632 14 6 0 -1.208029 0.957419 -0.244813 15 1 0 -1.981724 1.083405 0.499587 16 1 0 -1.454555 0.313129 -1.097330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2246186 4.0307824 2.5458217 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8705680060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997942 0.001382 0.000371 0.064109 Ang= 7.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132335996972 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0063 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 -0.008778997 0.000578184 0.029841796 2 6 0.002065961 0.001361084 -0.005061136 3 6 -0.002809266 -0.011728520 0.019841421 4 6 0.010226983 -0.005180757 0.029801827 5 1 -0.000977748 0.000540282 -0.001728905 6 1 0.001279627 0.020256431 0.008491394 7 1 -0.000335459 0.000502360 0.001477860 8 1 0.000048981 0.000744825 0.000553289 9 1 -0.000823553 0.000996239 0.000497092 10 1 -0.000026664 0.000402232 -0.000777096 11 6 0.017885725 0.002049794 -0.031634127 12 1 -0.000226954 -0.000233710 -0.000647654 13 1 -0.001754588 -0.000981363 0.003647645 14 6 -0.017489921 -0.006486050 -0.029649115 15 1 0.001137228 0.000531905 0.000419498 16 1 0.000578645 -0.003352936 -0.025073788 ------------------------------------------------------------------- Cartesian Forces: Max 0.031634127 RMS 0.011424148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032518421 RMS 0.006358721 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.27D-02 DEPred=-2.13D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 8.4853D-01 2.8459D+00 Trust test= 1.07D+00 RLast= 9.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00813 0.01376 0.01805 0.01834 Eigenvalues --- 0.02092 0.02231 0.02537 0.03373 0.03614 Eigenvalues --- 0.04113 0.04901 0.05372 0.07914 0.08650 Eigenvalues --- 0.08719 0.08918 0.09196 0.10462 0.10929 Eigenvalues --- 0.11031 0.11347 0.12895 0.15512 0.19951 Eigenvalues --- 0.24172 0.26017 0.26091 0.26113 0.27201 Eigenvalues --- 0.27833 0.27906 0.28088 0.28343 0.33848 Eigenvalues --- 0.42447 0.49578 0.74981 0.78999 0.83357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13502384D-02 EMin= 5.60858651D-03 Quartic linear search produced a step of 0.54593. Iteration 1 RMS(Cart)= 0.08716823 RMS(Int)= 0.04168405 Iteration 2 RMS(Cart)= 0.03351767 RMS(Int)= 0.00808494 Iteration 3 RMS(Cart)= 0.00717355 RMS(Int)= 0.00450131 Iteration 4 RMS(Cart)= 0.00007403 RMS(Int)= 0.00450113 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00450113 Iteration 1 RMS(Cart)= 0.00043732 RMS(Int)= 0.00007311 Iteration 2 RMS(Cart)= 0.00003953 RMS(Int)= 0.00007624 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00007711 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00007725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55337 -0.00206 -0.00038 0.00511 0.00511 2.55849 R2 2.05451 -0.00128 -0.00237 -0.00300 -0.00537 2.04914 R3 2.04484 0.00003 -0.00089 0.00110 0.00021 2.04505 R4 4.23907 0.02791 0.00000 0.00000 0.00000 4.23907 R5 2.75342 -0.00242 -0.00042 -0.01257 -0.01401 2.73941 R6 2.05223 0.00034 0.00304 -0.00060 0.00244 2.05467 R7 2.55101 0.00241 0.00147 0.00265 0.00418 2.55520 R8 2.02603 0.01083 -0.03727 0.05643 0.01862 2.04464 R9 3.89049 0.01472 0.28161 0.07797 0.35349 4.24398 R10 2.04856 -0.00067 0.00001 -0.00274 -0.00272 2.04583 R11 2.04826 -0.00049 0.00020 -0.00228 -0.00208 2.04618 R12 4.15740 0.03252 0.00000 0.00000 0.00000 4.15740 R13 3.40396 0.01414 0.23441 0.29463 0.53413 3.93809 R14 2.03908 0.00040 -0.00038 0.01203 0.01166 2.05074 R15 2.04663 -0.00040 -0.00558 -0.00967 -0.01524 2.03138 R16 2.56399 -0.00546 -0.00076 -0.00889 -0.00907 2.55491 R17 2.04283 0.00025 0.00159 0.00280 0.00439 2.04722 R18 2.07239 0.00427 -0.02575 -0.00723 -0.03278 2.03962 A1 2.16646 0.00044 -0.01899 -0.00526 -0.02521 2.14125 A2 2.12801 -0.00029 0.00461 0.00000 0.00365 2.13166 A3 1.96205 -0.00007 0.00579 0.00634 0.01113 1.97318 A4 2.07446 0.00178 0.02933 -0.02228 0.00354 2.07800 A5 2.14793 -0.00125 -0.01996 0.00060 -0.01939 2.12854 A6 2.04462 -0.00045 -0.01629 0.02307 0.00680 2.05142 A7 2.13260 -0.00044 0.02779 -0.03244 -0.01229 2.12030 A8 2.06837 -0.00371 0.00880 -0.05418 -0.03577 2.03260 A9 1.99043 -0.00434 -0.04664 -0.07601 -0.12767 1.86276 A10 2.03053 0.00422 -0.05011 0.07707 0.01915 2.04968 A11 1.36678 0.00483 -0.02629 -0.02980 -0.05273 1.31406 A12 2.15355 -0.00023 -0.00828 -0.00702 -0.01702 2.13653 A13 2.15527 -0.00038 0.00547 -0.00695 -0.00319 2.15208 A14 1.96344 0.00045 -0.00216 0.00957 0.00564 1.96908 A15 1.99478 -0.00125 0.00430 -0.05328 -0.04992 1.94487 A16 2.14008 -0.00100 -0.00180 -0.02772 -0.03044 2.10964 A17 2.11508 0.00298 -0.01231 0.10227 0.08905 2.20413 A18 2.12500 0.00099 -0.01377 0.00671 -0.00816 2.11684 A19 2.12513 0.00062 0.00216 0.01644 0.01672 2.14184 A20 2.02961 -0.00175 0.00978 -0.02672 -0.01834 2.01128 A21 1.61780 0.00512 -0.08121 0.03261 -0.05328 1.56452 A22 2.15814 0.00598 -0.12698 0.03428 -0.09494 2.06320 D1 0.46905 0.00017 0.11472 -0.00930 0.10538 0.57443 D2 -2.87045 0.00061 0.05649 0.00161 0.05791 -2.81254 D3 -2.93749 0.00054 0.06373 -0.00307 0.06086 -2.87663 D4 0.00619 0.00098 0.00550 0.00785 0.01339 0.01959 D5 -0.53053 0.00058 0.03973 0.15499 0.19333 -0.33720 D6 2.25862 0.00162 -0.01992 0.13866 0.11431 2.37294 D7 1.05895 0.00373 -0.00837 0.05388 0.04744 1.10640 D8 2.79732 0.00027 0.09492 0.14690 0.24166 3.03898 D9 -0.69672 0.00131 0.03527 0.13056 0.16265 -0.53407 D10 -1.89639 0.00342 0.04682 0.04578 0.09578 -1.80061 D11 3.06273 -0.00008 -0.00544 -0.01656 -0.02360 3.03913 D12 -0.24922 -0.00131 -0.06028 -0.04970 -0.11135 -0.36057 D13 0.26644 0.00037 0.04480 0.02372 0.06657 0.33301 D14 -3.04552 -0.00085 -0.01004 -0.00942 -0.02118 -3.06669 D15 1.12217 0.00218 0.06193 0.09171 0.15685 1.27903 D16 -2.18978 0.00095 0.00709 0.05857 0.06910 -2.12068 D17 -1.06439 -0.00214 -0.04396 0.00009 -0.05696 -1.12135 D18 1.03390 -0.00080 -0.02849 -0.04880 -0.07818 0.95572 D19 0.05168 0.00056 0.02252 0.00885 0.03067 0.08234 D20 3.10083 -0.00129 -0.01990 -0.04030 -0.05932 3.04151 D21 -2.80001 -0.00237 0.07244 -0.07369 -0.00214 -2.80215 D22 0.24915 -0.00422 0.03002 -0.12285 -0.09213 0.15702 D23 1.35201 0.00128 0.07079 0.02916 0.11162 1.46364 D24 1.25923 0.00063 0.16032 0.02587 0.17123 1.43046 D25 -1.87723 -0.00034 0.03038 -0.01592 0.02704 -1.85020 D26 -1.97002 -0.00099 0.11991 -0.01921 0.08664 -1.88338 Item Value Threshold Converged? Maximum Force 0.014307 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.410746 0.001800 NO RMS Displacement 0.102290 0.001200 NO Predicted change in Energy=-9.030157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266983 1.855662 0.377528 2 6 0 -0.574713 2.940660 0.797732 3 6 0 0.866891 2.958119 0.646376 4 6 0 1.572115 1.818270 0.468277 5 1 0 -1.066695 3.880832 1.034829 6 1 0 1.301495 3.876539 0.274486 7 1 0 2.634750 1.819661 0.261282 8 1 0 1.198788 0.839296 0.741548 9 1 0 -0.862828 0.850366 0.420764 10 1 0 -2.340214 1.875410 0.239937 11 6 0 -0.493257 1.712370 -1.723151 12 1 0 -0.902749 0.716638 -1.859162 13 1 0 -1.230017 2.470217 -1.919096 14 6 0 0.839817 1.904051 -1.604494 15 1 0 1.538365 1.083676 -1.716955 16 1 0 1.286271 2.885639 -1.558745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353894 0.000000 3 C 2.416839 1.449633 0.000000 4 C 2.840794 2.444825 1.352152 0.000000 5 H 2.138569 1.087284 2.177396 3.396831 0.000000 6 H 3.269808 2.160975 1.081978 2.085008 2.487261 7 H 3.903630 3.441667 2.137688 1.082609 4.306681 8 H 2.691753 2.750308 2.146771 1.082793 3.803863 9 H 1.084357 2.143465 2.735956 2.620695 3.098768 10 H 1.082195 2.136090 3.409248 3.919403 2.505078 11 C 2.243220 2.805384 3.002758 3.013194 3.554928 12 H 2.536301 3.480368 3.799156 3.571487 4.291175 13 H 2.377714 2.834059 3.349137 3.738519 3.277527 14 C 2.892984 2.974246 2.485600 2.200000 3.808999 15 H 3.585080 3.773213 3.090267 2.305647 4.709855 16 H 3.365874 3.003210 2.245816 2.308636 3.640533 6 7 8 9 10 6 H 0.000000 7 H 2.451222 0.000000 8 H 3.074661 1.803818 0.000000 9 H 3.723360 3.632907 2.086452 0.000000 10 H 4.155448 4.975322 3.721516 1.807231 0.000000 11 C 3.448958 3.705930 3.114485 2.340087 2.700286 12 H 4.404102 4.269290 3.345922 2.284193 2.795581 13 H 3.632918 4.484829 3.954494 2.869440 2.499551 14 C 2.763045 2.590371 2.601245 2.847968 3.676322 15 H 3.438317 2.378477 2.493847 3.223352 4.415840 16 H 2.083950 2.503438 3.080020 3.560817 4.172195 11 12 13 14 15 11 C 0.000000 12 H 1.085203 0.000000 13 H 1.074961 1.784862 0.000000 14 C 1.352002 2.123992 2.168809 0.000000 15 H 2.126684 2.472646 3.102788 1.083343 0.000000 16 H 2.137828 3.096227 2.575681 1.079318 1.826377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147862 1.486081 0.502837 2 6 0 1.079577 0.956809 -0.324694 3 6 0 1.230172 -0.483684 -0.385836 4 6 0 0.767545 -1.284580 0.600499 5 1 0 1.559975 1.545907 -1.102103 6 1 0 1.333065 -0.916205 -1.372252 7 1 0 0.788045 -2.364610 0.528686 8 1 0 0.564279 -0.934260 1.604690 9 1 0 -0.121827 1.029991 1.448923 10 1 0 -0.177398 2.514940 0.420371 11 6 0 -1.651818 0.333568 -0.178998 12 1 0 -2.237777 0.643424 0.680250 13 1 0 -1.679911 1.071348 -0.960299 14 6 0 -1.211640 -0.939408 -0.295983 15 1 0 -1.493276 -1.700283 0.421919 16 1 0 -0.705365 -1.302967 -1.177140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2735602 3.9179420 2.5124840 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4683911756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.780917 0.001037 0.009317 -0.624564 Ang= 77.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122106179162 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011312801 0.000263301 0.027415070 2 6 -0.000065277 0.002756322 -0.005528143 3 6 -0.004473093 -0.007125392 0.000200078 4 6 0.011855664 -0.001677501 0.027732583 5 1 0.000031664 0.000651775 -0.000944957 6 1 0.002625644 0.012041725 0.012426410 7 1 0.000094134 -0.000231115 -0.000644800 8 1 -0.000259704 -0.000367758 -0.000296702 9 1 0.000328078 -0.000256354 -0.004281823 10 1 -0.000088058 -0.000014686 0.001078994 11 6 0.008146336 -0.008091182 -0.019224269 12 1 -0.000053413 0.000034084 0.000369414 13 1 0.001702884 0.005006866 0.001942936 14 6 -0.010521335 -0.005522053 -0.026879017 15 1 0.000797488 0.000097582 -0.000063815 16 1 0.001191788 0.002434387 -0.013301960 ------------------------------------------------------------------- Cartesian Forces: Max 0.027732583 RMS 0.008910506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022089878 RMS 0.004922345 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.02D-02 DEPred=-9.03D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 1.4270D+00 2.5865D+00 Trust test= 1.13D+00 RLast= 8.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00817 0.00987 0.01465 0.02049 Eigenvalues --- 0.02159 0.02357 0.03011 0.03404 0.03820 Eigenvalues --- 0.04309 0.04861 0.05383 0.07480 0.08647 Eigenvalues --- 0.08693 0.08899 0.09097 0.10365 0.10836 Eigenvalues --- 0.11017 0.11597 0.12903 0.15427 0.20005 Eigenvalues --- 0.23434 0.25917 0.26071 0.26132 0.27201 Eigenvalues --- 0.27826 0.27904 0.28071 0.28390 0.33817 Eigenvalues --- 0.42322 0.49779 0.74709 0.79114 0.83349 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13495625D-02 EMin= 4.35820939D-03 Quartic linear search produced a step of 0.53517. Iteration 1 RMS(Cart)= 0.07866987 RMS(Int)= 0.05554569 Iteration 2 RMS(Cart)= 0.03463469 RMS(Int)= 0.01859223 Iteration 3 RMS(Cart)= 0.01991030 RMS(Int)= 0.00285819 Iteration 4 RMS(Cart)= 0.00025465 RMS(Int)= 0.00285111 Iteration 5 RMS(Cart)= 0.00000177 RMS(Int)= 0.00285111 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00285111 Iteration 1 RMS(Cart)= 0.00038644 RMS(Int)= 0.00006252 Iteration 2 RMS(Cart)= 0.00003071 RMS(Int)= 0.00006483 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00006539 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55849 0.00166 0.00274 -0.00156 0.00147 2.55996 R2 2.04914 0.00019 -0.00287 -0.01038 -0.01325 2.03588 R3 2.04505 -0.00005 0.00011 0.01017 0.01028 2.05533 R4 4.23907 0.02117 0.00000 0.00000 0.00000 4.23907 R5 2.73941 0.00354 -0.00750 0.00284 -0.00554 2.73387 R6 2.05467 0.00034 0.00130 0.00799 0.00929 2.06396 R7 2.55520 0.00267 0.00224 0.00624 0.00850 2.56370 R8 2.04464 0.00518 0.00996 -0.00463 0.00598 2.05063 R9 4.24398 0.00795 0.18918 0.15918 0.34407 4.58805 R10 2.04583 0.00022 -0.00146 -0.00126 -0.00272 2.04312 R11 2.04618 0.00035 -0.00111 0.00151 0.00040 2.04658 R12 4.15740 0.02209 0.00000 0.00000 0.00000 4.15740 R13 3.93809 0.01031 0.28585 0.38055 0.66875 4.60684 R14 2.05074 -0.00006 0.00624 -0.00723 -0.00099 2.04975 R15 2.03138 0.00201 -0.00816 0.01427 0.00611 2.03749 R16 2.55491 -0.00247 -0.00486 0.00106 -0.00320 2.55171 R17 2.04722 0.00045 0.00235 -0.00082 0.00153 2.04875 R18 2.03962 0.00735 -0.01754 0.02444 0.00719 2.04680 A1 2.14125 0.00249 -0.01349 0.10777 0.09333 2.23458 A2 2.13166 -0.00119 0.00195 -0.03757 -0.03656 2.09510 A3 1.97318 -0.00061 0.00596 -0.04636 -0.04137 1.93181 A4 2.07800 0.00782 0.00189 0.05885 0.05736 2.13535 A5 2.12854 -0.00369 -0.01038 -0.02886 -0.03966 2.08889 A6 2.05142 -0.00361 0.00364 -0.00703 -0.00350 2.04792 A7 2.12030 0.00407 -0.00658 0.01716 0.00492 2.12523 A8 2.03260 -0.00213 -0.01915 0.01839 0.00309 2.03569 A9 1.86276 -0.00169 -0.06833 -0.01279 -0.08516 1.77759 A10 2.04968 0.00012 0.01025 0.02053 0.02557 2.07525 A11 1.31406 0.00397 -0.02822 0.01620 -0.01020 1.30385 A12 2.13653 0.00037 -0.00911 0.00206 -0.00769 2.12884 A13 2.15208 -0.00009 -0.00171 -0.00104 -0.00339 2.14869 A14 1.96908 -0.00015 0.00302 0.00344 0.00579 1.97487 A15 1.94487 0.00325 -0.02671 0.04717 0.01985 1.96471 A16 2.10964 0.00327 -0.01629 0.02577 0.00890 2.11854 A17 2.20413 -0.00629 0.04766 -0.08801 -0.04094 2.16319 A18 2.11684 0.00236 -0.00437 0.03414 0.02918 2.14601 A19 2.14184 -0.00261 0.00895 -0.01661 -0.00842 2.13343 A20 2.01128 0.00040 -0.00981 -0.01611 -0.02663 1.98465 A21 1.56452 0.00236 -0.02851 -0.09615 -0.12613 1.43840 A22 2.06320 0.00273 -0.05081 -0.12048 -0.17574 1.88746 D1 0.57443 -0.00456 0.05640 -0.18542 -0.12824 0.44619 D2 -2.81254 -0.00253 0.03099 -0.07623 -0.04619 -2.85872 D3 -2.87663 -0.00185 0.03257 -0.09639 -0.06287 -2.93950 D4 0.01959 0.00019 0.00717 0.01280 0.01918 0.03877 D5 -0.33720 -0.00185 0.10346 0.02298 0.12600 -0.21120 D6 2.37294 0.00331 0.06118 0.17012 0.22905 2.60199 D7 1.10640 0.00282 0.02539 0.03878 0.06499 1.17138 D8 3.03898 -0.00370 0.12933 -0.07780 0.05111 3.09009 D9 -0.53407 0.00147 0.08705 0.06934 0.15416 -0.37991 D10 -1.80061 0.00098 0.05126 -0.06200 -0.00991 -1.81052 D11 3.03913 0.00110 -0.01263 0.03858 0.02489 3.06402 D12 -0.36057 0.00170 -0.05959 0.06130 0.00075 -0.35983 D13 0.33301 -0.00360 0.03563 -0.10941 -0.07500 0.25801 D14 -3.06669 -0.00300 -0.01133 -0.08669 -0.09914 3.11735 D15 1.27903 0.00143 0.08394 0.04699 0.13307 1.41209 D16 -2.12068 0.00203 0.03698 0.06971 0.10893 -2.01175 D17 -1.12135 -0.00472 -0.03048 -0.03286 -0.06974 -1.19109 D18 0.95572 0.00058 -0.04184 -0.00988 -0.05207 0.90365 D19 0.08234 -0.00055 0.01641 -0.01687 -0.00064 0.08171 D20 3.04151 0.00058 -0.03175 -0.00873 -0.04016 3.00135 D21 -2.80215 -0.00227 -0.00115 0.05326 0.05180 -2.75035 D22 0.15702 -0.00115 -0.04930 0.06140 0.01228 0.16930 D23 1.46364 -0.00377 0.05974 0.02349 0.08996 1.55359 D24 1.43046 -0.00212 0.09164 0.06825 0.14920 1.57966 D25 -1.85020 -0.00249 0.01447 0.03610 0.05907 -1.79113 D26 -1.88338 -0.00084 0.04637 0.08085 0.11831 -1.76507 Item Value Threshold Converged? Maximum Force 0.010469 0.000450 NO RMS Force 0.002990 0.000300 NO Maximum Displacement 0.421146 0.001800 NO RMS Displacement 0.102607 0.001200 NO Predicted change in Energy=-8.811536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295806 1.867152 0.387474 2 6 0 -0.555164 2.935013 0.769917 3 6 0 0.888530 2.948679 0.677680 4 6 0 1.599322 1.819256 0.433396 5 1 0 -1.050839 3.876123 1.017954 6 1 0 1.355405 3.911512 0.497347 7 1 0 2.671310 1.836399 0.293822 8 1 0 1.208752 0.824663 0.609850 9 1 0 -0.996588 0.833101 0.344181 10 1 0 -2.375476 1.958935 0.293475 11 6 0 -0.493602 1.664705 -1.697597 12 1 0 -0.874568 0.649507 -1.725328 13 1 0 -1.229067 2.391205 -2.003850 14 6 0 0.830982 1.916996 -1.625754 15 1 0 1.582977 1.137089 -1.666240 16 1 0 1.234863 2.917069 -1.725172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354674 0.000000 3 C 2.454638 1.446702 0.000000 4 C 2.895889 2.449484 1.356649 0.000000 5 H 2.119782 1.092201 2.176486 3.405255 0.000000 6 H 3.349687 2.162896 1.085145 2.107396 2.462173 7 H 3.968341 3.441476 2.136076 1.081172 4.305721 8 H 2.721956 2.755104 2.149090 1.083004 3.818862 9 H 1.077343 2.189553 2.853167 2.778347 3.117194 10 H 1.087634 2.119732 3.432338 3.979713 2.440317 11 C 2.243220 2.775986 3.033285 2.990877 3.546138 12 H 2.474678 3.398795 3.764194 3.485475 4.238835 13 H 2.448982 2.905797 3.462022 3.777178 3.371653 14 C 2.928959 2.949068 2.524578 2.200000 3.790596 15 H 3.610835 3.706621 3.042709 2.207734 4.652332 16 H 3.459752 3.070829 2.427889 2.448967 3.697156 6 7 8 9 10 6 H 0.000000 7 H 2.465588 0.000000 8 H 3.092378 1.806256 0.000000 9 H 3.877106 3.802975 2.221300 0.000000 10 H 4.215875 5.048274 3.772712 1.780844 0.000000 11 C 3.644824 3.743247 2.987974 2.261286 2.755429 12 H 4.533623 4.249580 3.134319 2.081216 2.835999 13 H 3.904717 4.560707 3.902364 2.827540 2.603615 14 C 2.959843 2.660465 2.516709 2.897496 3.737188 15 H 3.525666 2.348477 2.327711 3.284563 4.492801 16 H 2.437835 2.703251 3.135470 3.688430 4.245881 11 12 13 14 15 11 C 0.000000 12 H 1.084681 0.000000 13 H 1.078194 1.799099 0.000000 14 C 1.350309 2.127285 2.147471 0.000000 15 H 2.142789 2.506143 3.097480 1.084154 0.000000 16 H 2.134658 3.097020 2.534787 1.083121 1.814658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651257 1.388077 0.479433 2 6 0 0.437257 1.345617 -0.325846 3 6 0 1.344554 0.218899 -0.342154 4 6 0 1.300158 -0.747671 0.608775 5 1 0 0.568817 2.106745 -1.098037 6 1 0 1.837720 0.005008 -1.284798 7 1 0 1.928140 -1.626502 0.561583 8 1 0 0.845409 -0.600972 1.580670 9 1 0 -0.805366 0.876044 1.414709 10 1 0 -1.407574 2.155776 0.332564 11 6 0 -1.583928 -0.549853 -0.158210 12 1 0 -2.176354 -0.541874 0.750360 13 1 0 -2.053719 -0.008014 -0.963324 14 6 0 -0.570678 -1.425855 -0.329328 15 1 0 -0.340325 -2.208108 0.385099 16 1 0 -0.053385 -1.533388 -1.274841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2025896 3.9200644 2.4763808 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0040943750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964710 0.002486 0.007622 -0.263193 Ang= 30.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.115095236924 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012383476 0.006324226 0.020423740 2 6 -0.002088225 -0.001887997 0.001049255 3 6 -0.001899783 -0.006815918 -0.003782460 4 6 0.005083401 0.004519190 0.026945764 5 1 0.001884586 0.000460305 -0.001529973 6 1 0.001177153 0.005449563 0.009217241 7 1 0.000365463 -0.000105972 -0.001943681 8 1 -0.000331206 -0.000258203 -0.000416547 9 1 0.005196607 0.000100257 0.001679181 10 1 0.000754268 -0.000158077 0.000184855 11 6 0.007635202 -0.007011328 -0.024288041 12 1 -0.000087987 0.000377970 -0.000107909 13 1 -0.000132614 0.003325611 0.004747814 14 6 -0.003868496 -0.003437853 -0.025078562 15 1 -0.000964933 -0.001045798 -0.002154538 16 1 -0.000339960 0.000164024 -0.004946140 ------------------------------------------------------------------- Cartesian Forces: Max 0.026945764 RMS 0.007946737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022432403 RMS 0.004909785 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.01D-03 DEPred=-8.81D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-01 DXNew= 2.4000D+00 2.7966D+00 Trust test= 7.96D-01 RLast= 9.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00731 0.01107 0.01452 0.02111 Eigenvalues --- 0.02154 0.02461 0.02989 0.03399 0.03857 Eigenvalues --- 0.04797 0.05324 0.05885 0.07131 0.08637 Eigenvalues --- 0.08679 0.08886 0.09186 0.10208 0.10995 Eigenvalues --- 0.11090 0.11189 0.13035 0.16228 0.19514 Eigenvalues --- 0.23045 0.25765 0.26068 0.26118 0.27202 Eigenvalues --- 0.27784 0.27896 0.28049 0.28341 0.33378 Eigenvalues --- 0.42143 0.48111 0.75101 0.79271 0.84379 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.57786056D-03 EMin= 4.29647897D-03 Quartic linear search produced a step of 0.21801. Iteration 1 RMS(Cart)= 0.07960234 RMS(Int)= 0.03270450 Iteration 2 RMS(Cart)= 0.03318313 RMS(Int)= 0.00293093 Iteration 3 RMS(Cart)= 0.00323404 RMS(Int)= 0.00090661 Iteration 4 RMS(Cart)= 0.00000877 RMS(Int)= 0.00090659 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00090659 Iteration 1 RMS(Cart)= 0.00016209 RMS(Int)= 0.00002545 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55996 -0.00463 0.00032 0.00368 0.00413 2.56410 R2 2.03588 0.00128 -0.00289 0.01195 0.00906 2.04495 R3 2.05533 -0.00078 0.00224 -0.01046 -0.00822 2.04711 R4 4.23907 0.02232 0.00000 0.00000 0.00000 4.23907 R5 2.73387 -0.00130 -0.00121 -0.00394 -0.00549 2.72838 R6 2.06396 -0.00081 0.00203 -0.00429 -0.00226 2.06170 R7 2.56370 -0.00636 0.00185 -0.00257 -0.00070 2.56299 R8 2.05063 0.00055 0.00130 0.01333 0.01562 2.06625 R9 4.58805 0.00522 0.07501 0.09323 0.16756 4.75560 R10 2.04312 0.00061 -0.00059 0.00310 0.00251 2.04563 R11 2.04658 0.00029 0.00009 0.00316 0.00325 2.04983 R12 4.15740 0.02243 0.00000 0.00000 0.00000 4.15740 R13 4.60684 0.00658 0.14580 0.35719 0.50217 5.10901 R14 2.04975 -0.00032 -0.00022 -0.00440 -0.00461 2.04514 R15 2.03749 0.00098 0.00133 0.00431 0.00565 2.04314 R16 2.55171 0.00074 -0.00070 -0.00134 -0.00174 2.54997 R17 2.04875 0.00016 0.00033 -0.00188 -0.00155 2.04721 R18 2.04680 0.00487 0.00157 -0.00455 -0.00290 2.04391 A1 2.23458 -0.00736 0.02035 -0.08226 -0.06234 2.17224 A2 2.09510 0.00358 -0.00797 0.02887 0.02048 2.11557 A3 1.93181 0.00354 -0.00902 0.04294 0.03348 1.96530 A4 2.13535 -0.00333 0.01250 -0.01544 -0.00413 2.13123 A5 2.08889 0.00353 -0.00865 0.01767 0.00901 2.09790 A6 2.04792 -0.00022 -0.00076 -0.00839 -0.00901 2.03891 A7 2.12523 0.00085 0.00107 -0.00757 -0.00981 2.11541 A8 2.03569 0.00035 0.00067 -0.01803 -0.01653 2.01915 A9 1.77759 -0.00061 -0.01857 -0.01801 -0.03775 1.73984 A10 2.07525 -0.00053 0.00558 0.02938 0.03582 2.11107 A11 1.30385 0.00142 -0.00222 -0.09488 -0.09797 1.20588 A12 2.12884 0.00063 -0.00168 0.00606 0.00434 2.13318 A13 2.14869 -0.00021 -0.00074 0.00405 0.00326 2.15195 A14 1.97487 -0.00011 0.00126 -0.00559 -0.00438 1.97049 A15 1.96471 0.00127 0.00433 0.01015 0.01433 1.97904 A16 2.11854 0.00167 0.00194 0.01070 0.01249 2.13104 A17 2.16319 -0.00196 -0.00892 -0.02228 -0.03136 2.13184 A18 2.14601 0.00012 0.00636 0.00554 0.01197 2.15799 A19 2.13343 -0.00176 -0.00183 0.00891 0.00694 2.14037 A20 1.98465 0.00150 -0.00580 -0.01474 -0.02055 1.96410 A21 1.43840 0.00920 -0.02750 0.06590 0.03850 1.47690 A22 1.88746 0.00864 -0.03831 0.04689 0.00493 1.89239 D1 0.44619 0.00037 -0.02796 0.06385 0.03622 0.48241 D2 -2.85872 0.00024 -0.01007 0.01790 0.00740 -2.85132 D3 -2.93950 -0.00037 -0.01371 0.01294 -0.00034 -2.93984 D4 0.03877 -0.00050 0.00418 -0.03301 -0.02916 0.00961 D5 -0.21120 0.00000 0.02747 0.13329 0.16092 -0.05028 D6 2.60199 0.00216 0.04994 0.15152 0.20096 2.80295 D7 1.17138 0.00141 0.01417 0.00996 0.02353 1.19491 D8 3.09009 -0.00021 0.01114 0.17588 0.18724 -3.00586 D9 -0.37991 0.00194 0.03361 0.19412 0.22728 -0.15263 D10 -1.81052 0.00119 -0.00216 0.05255 0.04985 -1.76067 D11 3.06402 -0.00031 0.00543 -0.04737 -0.04235 3.02166 D12 -0.35983 0.00107 0.00016 -0.02790 -0.02813 -0.38796 D13 0.25801 -0.00268 -0.01635 -0.05723 -0.07446 0.18355 D14 3.11735 -0.00130 -0.02161 -0.03776 -0.06024 3.05711 D15 1.41209 -0.00024 0.02901 0.02933 0.05961 1.47171 D16 -2.01175 0.00114 0.02375 0.04881 0.07383 -1.93792 D17 -1.19109 -0.00306 -0.01520 0.03720 0.01921 -1.17188 D18 0.90365 -0.00194 -0.01135 0.02483 0.01590 0.91955 D19 0.08171 0.00006 -0.00014 0.02277 0.02251 0.10422 D20 3.00135 -0.00054 -0.00876 0.01932 0.01073 3.01208 D21 -2.75035 -0.00419 0.01129 0.02677 0.03791 -2.71244 D22 0.16930 -0.00480 0.00268 0.02332 0.02612 0.19542 D23 1.55359 -0.00456 0.01961 -0.09575 -0.07643 1.47717 D24 1.57966 -0.00285 0.03253 -0.11275 -0.08153 1.49813 D25 -1.79113 -0.00523 0.01288 -0.09683 -0.08360 -1.87473 D26 -1.76507 -0.00352 0.02579 -0.11383 -0.08870 -1.85377 Item Value Threshold Converged? Maximum Force 0.007362 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.437763 0.001800 NO RMS Displacement 0.089810 0.001200 NO Predicted change in Energy=-5.201345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288953 1.867504 0.399757 2 6 0 -0.565868 2.956179 0.764459 3 6 0 0.877737 2.961509 0.741623 4 6 0 1.579306 1.850232 0.406438 5 1 0 -1.059360 3.917436 0.915249 6 1 0 1.347934 3.948577 0.729001 7 1 0 2.654071 1.863081 0.277895 8 1 0 1.174780 0.846341 0.478437 9 1 0 -0.939859 0.846225 0.478177 10 1 0 -2.359035 1.930903 0.243516 11 6 0 -0.492464 1.640141 -1.684937 12 1 0 -0.905567 0.640624 -1.724371 13 1 0 -1.202432 2.409035 -1.956415 14 6 0 0.837741 1.865962 -1.664754 15 1 0 1.580744 1.085996 -1.779704 16 1 0 1.262257 2.857660 -1.743214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356861 0.000000 3 C 2.451175 1.443795 0.000000 4 C 2.868318 2.439891 1.356276 0.000000 5 H 2.126185 1.091003 2.167092 3.390395 0.000000 6 H 3.375269 2.156096 1.093412 2.135564 2.414689 7 H 3.944909 3.435056 2.139381 1.082501 4.291406 8 H 2.668135 2.750105 2.152078 1.084722 3.822802 9 H 1.082140 2.161881 2.801336 2.712815 3.104456 10 H 1.083285 2.130263 3.433212 3.942534 2.467122 11 C 2.243220 2.781526 3.084098 2.951307 3.502629 12 H 2.482769 3.416353 3.827245 3.489712 4.210551 13 H 2.419150 2.847409 3.451339 3.692343 3.246875 14 C 2.963956 3.009945 2.644329 2.200000 3.803151 15 H 3.687271 3.818153 3.220072 2.315875 4.716988 16 H 3.475831 3.104862 2.516556 2.395085 3.685167 6 7 8 9 10 6 H 0.000000 7 H 2.501756 0.000000 8 H 3.117152 1.806178 0.000000 9 H 3.862835 3.740380 2.114639 0.000000 10 H 4.248332 5.013682 3.703958 1.801569 0.000000 11 C 3.813534 3.715252 2.844294 2.347238 2.699548 12 H 4.694663 4.263156 3.036861 2.212390 2.765858 13 H 4.010738 4.490303 3.744550 2.904920 2.531015 14 C 3.213666 2.659502 2.397184 2.965111 3.723586 15 H 3.813420 2.447368 2.306825 3.392486 4.508785 16 H 2.703569 2.647870 2.998130 3.718839 4.233170 11 12 13 14 15 11 C 0.000000 12 H 1.082240 0.000000 13 H 1.081182 1.808107 0.000000 14 C 1.349388 2.131697 2.131268 0.000000 15 H 2.148080 2.526491 3.086702 1.083335 0.000000 16 H 2.136538 3.100817 2.514241 1.081589 1.800433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423977 1.466341 0.484250 2 6 0 1.225936 0.729040 -0.324651 3 6 0 1.225112 -0.714491 -0.297041 4 6 0 0.457592 -1.399959 0.586436 5 1 0 1.765306 1.205401 -1.144680 6 1 0 1.639319 -1.205715 -1.181734 7 1 0 0.359821 -2.477472 0.551559 8 1 0 0.090759 -0.972626 1.513497 9 1 0 0.064733 1.140952 1.451769 10 1 0 0.296535 2.530880 0.329265 11 6 0 -1.549531 0.626234 -0.172653 12 1 0 -2.015445 1.059436 0.702849 13 1 0 -1.476747 1.313154 -1.004396 14 6 0 -1.419008 -0.707630 -0.329563 15 1 0 -1.845786 -1.436387 0.348955 16 1 0 -1.062965 -1.154835 -1.247754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2722859 3.8202807 2.4375963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7395580754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935996 -0.001199 0.008588 0.351903 Ang= -41.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110145687414 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007342717 0.004471008 0.019768683 2 6 -0.002267580 -0.001553997 -0.001106862 3 6 -0.001901205 -0.000341954 -0.004928833 4 6 0.007295763 0.002431634 0.022533977 5 1 0.000598164 0.000232476 -0.000200880 6 1 0.001165847 -0.001839181 0.006209820 7 1 -0.000359855 0.000522449 -0.000831731 8 1 0.000058768 0.000210318 0.001111690 9 1 0.002107290 0.000524582 -0.001554965 10 1 0.000136246 -0.000318048 0.000281605 11 6 0.003678248 -0.003795217 -0.022730428 12 1 -0.000093083 -0.000150336 0.000241913 13 1 -0.001102751 0.001613288 0.004758579 14 6 0.000601383 -0.002012069 -0.019301680 15 1 -0.001557790 -0.001701220 0.000983470 16 1 -0.001016729 0.001706267 -0.005234358 ------------------------------------------------------------------- Cartesian Forces: Max 0.022730428 RMS 0.006626423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019036852 RMS 0.003756537 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.95D-03 DEPred=-5.20D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 4.0363D+00 2.1472D+00 Trust test= 9.52D-01 RLast= 7.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00939 0.01185 0.01422 0.02113 Eigenvalues --- 0.02175 0.02602 0.02838 0.03469 0.03838 Eigenvalues --- 0.04782 0.05311 0.06117 0.07056 0.08606 Eigenvalues --- 0.08692 0.08728 0.08959 0.10077 0.10680 Eigenvalues --- 0.10995 0.11118 0.12855 0.14501 0.19590 Eigenvalues --- 0.23243 0.25764 0.26041 0.26117 0.27203 Eigenvalues --- 0.27743 0.27899 0.28056 0.28289 0.33318 Eigenvalues --- 0.41446 0.47300 0.74151 0.79190 0.83282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.91014024D-03 EMin= 4.10839521D-03 Quartic linear search produced a step of 0.43512. Iteration 1 RMS(Cart)= 0.05928025 RMS(Int)= 0.02746620 Iteration 2 RMS(Cart)= 0.03049170 RMS(Int)= 0.00164233 Iteration 3 RMS(Cart)= 0.00052661 RMS(Int)= 0.00158703 Iteration 4 RMS(Cart)= 0.00000200 RMS(Int)= 0.00158703 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158703 Iteration 1 RMS(Cart)= 0.00014748 RMS(Int)= 0.00003394 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00003587 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00003650 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56410 -0.00350 0.00180 -0.00363 -0.00177 2.56233 R2 2.04495 0.00007 0.00394 0.00398 0.00792 2.05287 R3 2.04711 -0.00019 -0.00358 -0.00248 -0.00606 2.04105 R4 4.23907 0.01769 0.00000 0.00000 0.00000 4.23907 R5 2.72838 0.00049 -0.00239 -0.00212 -0.00467 2.72371 R6 2.06170 -0.00009 -0.00098 -0.00322 -0.00420 2.05749 R7 2.56299 -0.00361 -0.00031 -0.00044 -0.00067 2.56232 R8 2.06625 -0.00300 0.00680 -0.03460 -0.02514 2.04110 R9 4.75560 0.00457 0.07291 0.08633 0.16170 4.91731 R10 2.04563 -0.00025 0.00109 -0.00091 0.00018 2.04581 R11 2.04983 -0.00014 0.00141 0.00006 0.00148 2.05131 R12 4.15740 0.01904 0.00000 0.00000 0.00000 4.15740 R13 5.10901 0.00301 0.21850 0.24204 0.45633 5.56533 R14 2.04514 0.00017 -0.00201 0.00498 0.00298 2.04811 R15 2.04314 0.00068 0.00246 -0.00288 -0.00043 2.04271 R16 2.54997 0.00385 -0.00076 0.01221 0.01159 2.56157 R17 2.04721 0.00005 -0.00067 -0.00237 -0.00304 2.04416 R18 2.04391 0.00325 -0.00126 0.00935 0.00814 2.05205 A1 2.17224 -0.00201 -0.02713 -0.01630 -0.04357 2.12867 A2 2.11557 0.00138 0.00891 0.01160 0.02037 2.13594 A3 1.96530 0.00091 0.01457 0.00555 0.01997 1.98527 A4 2.13123 -0.00092 -0.00180 -0.02345 -0.02571 2.10552 A5 2.09790 0.00099 0.00392 0.02158 0.02560 2.12349 A6 2.03891 0.00002 -0.00392 0.00600 0.00221 2.04112 A7 2.11541 0.00251 -0.00427 0.01020 0.00151 2.11693 A8 2.01915 0.00098 -0.00719 0.06213 0.05153 2.07068 A9 1.73984 0.00021 -0.01643 0.00054 -0.01825 1.72160 A10 2.11107 -0.00260 0.01559 -0.03600 -0.02352 2.08756 A11 1.20588 0.00219 -0.04263 0.01308 -0.03070 1.17518 A12 2.13318 -0.00018 0.00189 0.00122 0.00300 2.13617 A13 2.15195 -0.00035 0.00142 -0.00115 0.00016 2.15211 A14 1.97049 0.00049 -0.00191 0.00407 0.00205 1.97254 A15 1.97904 0.00007 0.00623 -0.01852 -0.01367 1.96537 A16 2.13104 0.00013 0.00544 -0.01097 -0.00689 2.12414 A17 2.13184 0.00100 -0.01364 0.05663 0.04163 2.17346 A18 2.15799 -0.00085 0.00521 -0.02595 -0.02118 2.13680 A19 2.14037 -0.00223 0.00302 -0.02597 -0.02358 2.11679 A20 1.96410 0.00302 -0.00894 0.04046 0.03073 1.99483 A21 1.47690 0.00468 0.01675 -0.05619 -0.03895 1.43794 A22 1.89239 0.00373 0.00214 -0.08484 -0.08617 1.80622 D1 0.48241 -0.00210 0.01576 -0.04490 -0.02907 0.45335 D2 -2.85132 -0.00153 0.00322 -0.01824 -0.01512 -2.86645 D3 -2.93984 -0.00066 -0.00015 -0.04003 -0.04007 -2.97992 D4 0.00961 -0.00009 -0.01269 -0.01336 -0.02613 -0.01652 D5 -0.05028 -0.00153 0.07002 -0.00788 0.06124 0.01096 D6 2.80295 0.00134 0.08744 0.12243 0.21326 3.01621 D7 1.19491 0.00109 0.01024 0.00748 0.01451 1.20942 D8 -3.00586 -0.00219 0.08147 -0.03546 0.04529 -2.96057 D9 -0.15263 0.00068 0.09889 0.09484 0.19731 0.04468 D10 -1.76067 0.00044 0.02169 -0.02011 -0.00144 -1.76212 D11 3.02166 0.00090 -0.01843 -0.00599 -0.02597 2.99570 D12 -0.38796 0.00079 -0.01224 0.01432 0.00054 -0.38742 D13 0.18355 -0.00276 -0.03240 -0.15967 -0.19181 -0.00826 D14 3.05711 -0.00287 -0.02621 -0.13936 -0.16530 2.89181 D15 1.47171 0.00029 0.02594 -0.01066 0.01655 1.48826 D16 -1.93792 0.00018 0.03213 0.00965 0.04306 -1.89486 D17 -1.17188 -0.00150 0.00836 -0.01610 -0.00899 -1.18087 D18 0.91955 0.00106 0.00692 -0.00566 0.00075 0.92030 D19 0.10422 0.00018 0.00980 -0.01436 -0.00501 0.09921 D20 3.01208 0.00023 0.00467 -0.07293 -0.06757 2.94451 D21 -2.71244 -0.00441 0.01649 -0.11498 -0.09918 -2.81162 D22 0.19542 -0.00436 0.01137 -0.17355 -0.16173 0.03368 D23 1.47717 -0.00173 -0.03325 0.05679 0.02531 1.50247 D24 1.49813 -0.00068 -0.03547 0.09525 0.05810 1.55623 D25 -1.87473 -0.00207 -0.03638 -0.00299 -0.03818 -1.91292 D26 -1.85377 -0.00102 -0.03859 0.03547 -0.00539 -1.85916 Item Value Threshold Converged? Maximum Force 0.004528 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.358303 0.001800 NO RMS Displacement 0.066289 0.001200 NO Predicted change in Energy=-2.986436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270519 1.871752 0.388289 2 6 0 -0.580299 2.985122 0.738347 3 6 0 0.860974 2.982482 0.749977 4 6 0 1.566031 1.877981 0.401416 5 1 0 -1.072941 3.948434 0.859884 6 1 0 1.379060 3.915102 0.918607 7 1 0 2.641205 1.892004 0.275643 8 1 0 1.155712 0.873587 0.435335 9 1 0 -0.853471 0.875658 0.506539 10 1 0 -2.338591 1.879887 0.227891 11 6 0 -0.497802 1.640074 -1.704859 12 1 0 -0.927829 0.646178 -1.748499 13 1 0 -1.226215 2.416571 -1.891765 14 6 0 0.843265 1.835398 -1.676034 15 1 0 1.550149 1.023891 -1.785119 16 1 0 1.272304 2.823286 -1.814496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355927 0.000000 3 C 2.430597 1.441323 0.000000 4 C 2.836588 2.438446 1.355921 0.000000 5 H 2.138703 1.088778 2.164526 3.385431 0.000000 6 H 3.387741 2.176337 1.080106 2.110049 2.452931 7 H 3.913398 3.433233 2.140877 1.082596 4.285455 8 H 2.623956 2.750297 2.152512 1.085504 3.821233 9 H 1.086331 2.139672 2.727140 2.621010 3.100802 10 H 1.080079 2.138621 3.424253 3.908476 2.506027 11 C 2.243220 2.790201 3.110395 2.958446 3.498174 12 H 2.487032 3.431594 3.860118 3.515510 4.210655 13 H 2.344661 2.767300 3.414003 3.653135 3.153042 14 C 2.954798 3.029461 2.683588 2.200000 3.816759 15 H 3.660429 3.840979 3.276851 2.347478 4.735990 16 H 3.496231 3.158376 2.602126 2.426962 3.730743 6 7 8 9 10 6 H 0.000000 7 H 2.469684 0.000000 8 H 3.087757 1.808138 0.000000 9 H 3.793707 3.646784 2.010446 0.000000 10 H 4.294196 4.980039 3.642228 1.814304 0.000000 11 C 3.947270 3.720111 2.811058 2.366667 2.679839 12 H 4.808435 4.288034 3.026878 2.267903 2.723674 13 H 4.114759 4.464276 3.670119 2.874928 2.453233 14 C 3.368146 2.654211 2.341064 2.926369 3.708249 15 H 3.962134 2.488124 2.260219 3.324313 4.461753 16 H 2.945048 2.666432 2.979373 3.701268 4.254399 11 12 13 14 15 11 C 0.000000 12 H 1.083815 0.000000 13 H 1.080956 1.801068 0.000000 14 C 1.355523 2.134542 2.160335 0.000000 15 H 2.140147 2.506868 3.107914 1.081725 0.000000 16 H 2.131968 3.095923 2.532585 1.085896 1.820957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346704 1.459360 0.498831 2 6 0 1.187971 0.797027 -0.333107 3 6 0 1.280172 -0.640765 -0.292316 4 6 0 0.524406 -1.370892 0.564571 5 1 0 1.690451 1.300484 -1.157415 6 1 0 1.869615 -1.143314 -1.045065 7 1 0 0.479560 -2.451714 0.521834 8 1 0 0.091466 -0.963691 1.472904 9 1 0 0.040662 1.046039 1.455710 10 1 0 0.144906 2.515492 0.396682 11 6 0 -1.588268 0.557646 -0.190246 12 1 0 -2.087332 0.979767 0.674280 13 1 0 -1.457887 1.276519 -0.986920 14 6 0 -1.399728 -0.778196 -0.322232 15 1 0 -1.812243 -1.494044 0.375996 16 1 0 -1.066735 -1.210620 -1.261005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3336189 3.7716895 2.4262326 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7385301354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.003122 0.003258 -0.024305 Ang= -2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108232168177 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0051 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 -0.007276725 0.002501005 0.021075768 2 6 -0.000359585 -0.000077837 -0.001424597 3 6 0.001681256 -0.004815166 0.003934879 4 6 0.007106161 -0.000361864 0.017162836 5 1 -0.000529258 0.000028964 -0.000089158 6 1 -0.000205794 0.005987955 0.000593051 7 1 -0.000371289 0.000456397 0.000848869 8 1 0.000244618 0.000029122 0.000509820 9 1 -0.000779014 -0.000060035 -0.002674967 10 1 -0.000368357 -0.000107025 0.000019850 11 6 0.007609744 -0.004812263 -0.015105547 12 1 0.000405787 0.000146573 0.000184675 13 1 0.002511158 0.002019570 -0.000459306 14 6 -0.009898197 0.000721861 -0.024501816 15 1 0.000052518 -0.000364473 0.000696837 16 1 0.000176976 -0.001292782 -0.000771193 ------------------------------------------------------------------- Cartesian Forces: Max 0.024501816 RMS 0.006389929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019112746 RMS 0.003638518 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.91D-03 DEPred=-2.99D-03 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 4.0363D+00 2.0427D+00 Trust test= 6.41D-01 RLast= 6.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00915 0.01294 0.01483 0.02063 Eigenvalues --- 0.02232 0.02599 0.03055 0.03631 0.03827 Eigenvalues --- 0.04821 0.05537 0.06145 0.06929 0.08550 Eigenvalues --- 0.08685 0.08874 0.08948 0.09993 0.10631 Eigenvalues --- 0.11033 0.11258 0.13156 0.14589 0.19781 Eigenvalues --- 0.23111 0.25676 0.26071 0.26123 0.27206 Eigenvalues --- 0.27719 0.27894 0.28039 0.28292 0.33107 Eigenvalues --- 0.41096 0.46572 0.73923 0.79159 0.84323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.93805240D-03 EMin= 4.50074750D-03 Quartic linear search produced a step of -0.15458. Iteration 1 RMS(Cart)= 0.07790729 RMS(Int)= 0.00313155 Iteration 2 RMS(Cart)= 0.00398177 RMS(Int)= 0.00074219 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00074217 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074217 Iteration 1 RMS(Cart)= 0.00016924 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56233 0.00049 0.00027 -0.00284 -0.00244 2.55989 R2 2.05287 -0.00054 -0.00122 -0.00361 -0.00484 2.04803 R3 2.04105 0.00036 0.00094 0.00283 0.00377 2.04482 R4 4.23907 0.01911 0.00000 0.00000 0.00000 4.23907 R5 2.72371 0.00274 0.00072 -0.00055 -0.00015 2.72356 R6 2.05749 0.00026 0.00065 0.00264 0.00329 2.06078 R7 2.56232 0.00029 0.00010 -0.00421 -0.00407 2.55825 R8 2.04110 0.00357 0.00389 0.02619 0.02960 2.07070 R9 4.91731 0.00369 -0.02500 0.12043 0.09242 5.00972 R10 2.04581 -0.00046 -0.00003 0.00002 -0.00001 2.04580 R11 2.05131 -0.00010 -0.00023 0.00067 0.00045 2.05175 R12 4.15740 0.01737 0.00000 0.00000 0.00000 4.15740 R13 5.56533 0.00237 -0.07054 0.25854 0.18979 5.75512 R14 2.04811 -0.00030 -0.00046 -0.00234 -0.00280 2.04531 R15 2.04271 -0.00016 0.00007 0.00218 0.00225 2.04496 R16 2.56157 -0.00386 -0.00179 0.00339 0.00193 2.56350 R17 2.04416 0.00024 0.00047 -0.00195 -0.00148 2.04269 R18 2.05205 -0.00057 -0.00126 -0.01337 -0.01446 2.03759 A1 2.12867 0.00241 0.00673 0.02850 0.03498 2.16365 A2 2.13594 -0.00084 -0.00315 -0.00486 -0.00826 2.12767 A3 1.98527 -0.00106 -0.00309 -0.01454 -0.01789 1.96738 A4 2.10552 0.00414 0.00397 0.01974 0.02277 2.12828 A5 2.12349 -0.00271 -0.00396 -0.00902 -0.01277 2.11072 A6 2.04112 -0.00137 -0.00034 -0.00591 -0.00597 2.03516 A7 2.11693 0.00262 -0.00023 -0.00330 -0.00398 2.11294 A8 2.07068 -0.00334 -0.00796 -0.03486 -0.04166 2.02902 A9 1.72160 -0.00027 0.00282 0.01660 0.01815 1.73975 A10 2.08756 0.00072 0.00364 0.03662 0.04045 2.12801 A11 1.17518 0.00288 0.00475 -0.09214 -0.08652 1.08866 A12 2.13617 -0.00094 -0.00046 -0.00810 -0.00876 2.12741 A13 2.15211 0.00043 -0.00002 -0.00326 -0.00348 2.14863 A14 1.97254 0.00036 -0.00032 0.00473 0.00421 1.97675 A15 1.96537 0.00241 0.00211 0.01916 0.02145 1.98682 A16 2.12414 0.00172 0.00107 0.00759 0.00883 2.13298 A17 2.17346 -0.00427 -0.00643 -0.02626 -0.03252 2.14095 A18 2.13680 0.00070 0.00327 -0.00002 0.00331 2.14012 A19 2.11679 -0.00138 0.00364 -0.02278 -0.01902 2.09777 A20 1.99483 0.00099 -0.00475 0.02699 0.02221 2.01704 A21 1.43794 0.00252 0.00602 0.01884 0.02434 1.46228 A22 1.80622 0.00333 0.01332 0.00732 0.01764 1.82386 D1 0.45335 -0.00213 0.00449 -0.07030 -0.06559 0.38776 D2 -2.86645 -0.00188 0.00234 -0.03834 -0.03627 -2.90272 D3 -2.97992 -0.00009 0.00619 -0.03366 -0.02720 -3.00711 D4 -0.01652 0.00016 0.00404 -0.00170 0.00212 -0.01440 D5 0.01096 -0.00162 -0.00947 0.04519 0.03539 0.04635 D6 3.01621 -0.00156 -0.03296 0.03505 0.00101 3.01722 D7 1.20942 0.00140 -0.00224 -0.05275 -0.05497 1.15445 D8 -2.96057 -0.00170 -0.00700 0.01516 0.00812 -2.95245 D9 0.04468 -0.00164 -0.03050 0.00501 -0.02627 0.01841 D10 -1.76212 0.00132 0.00022 -0.08279 -0.08224 -1.84435 D11 2.99570 0.00042 0.00401 -0.02150 -0.01827 2.97743 D12 -0.38742 -0.00033 -0.00008 -0.05613 -0.05696 -0.44438 D13 -0.00826 0.00067 0.02965 -0.00574 0.02460 0.01634 D14 2.89181 -0.00008 0.02555 -0.04036 -0.01409 2.87772 D15 1.48826 0.00013 -0.00256 0.01469 0.01218 1.50044 D16 -1.89486 -0.00062 -0.00666 -0.01993 -0.02651 -1.92137 D17 -1.18087 0.00027 0.00139 0.08640 0.08786 -1.09301 D18 0.92030 0.00302 -0.00012 0.08260 0.08281 1.00312 D19 0.09921 -0.00077 0.00078 -0.02816 -0.02754 0.07167 D20 2.94451 0.00065 0.01044 -0.00633 0.00423 2.94874 D21 -2.81162 -0.00034 0.01533 -0.03345 -0.01824 -2.82986 D22 0.03368 0.00108 0.02500 -0.01163 0.01353 0.04721 D23 1.50247 -0.00063 -0.00391 -0.05844 -0.06419 1.43828 D24 1.55623 -0.00207 -0.00898 -0.09759 -0.10648 1.44975 D25 -1.91292 0.00068 0.00590 -0.04179 -0.03700 -1.94991 D26 -1.85916 -0.00076 0.00083 -0.08093 -0.07929 -1.93845 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.249531 0.001800 NO RMS Displacement 0.079428 0.001200 NO Predicted change in Energy=-1.165048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272290 1.846860 0.395383 2 6 0 -0.588265 2.961931 0.747181 3 6 0 0.852381 2.998059 0.767594 4 6 0 1.583530 1.925983 0.381904 5 1 0 -1.102773 3.912072 0.894636 6 1 0 1.310195 3.977145 0.947885 7 1 0 2.656318 1.983429 0.248376 8 1 0 1.210900 0.907141 0.425941 9 1 0 -0.861914 0.844860 0.441756 10 1 0 -2.346027 1.852989 0.261468 11 6 0 -0.495156 1.670600 -1.701527 12 1 0 -1.012087 0.720765 -1.746706 13 1 0 -1.133332 2.524988 -1.885350 14 6 0 0.858557 1.757185 -1.688343 15 1 0 1.498778 0.891844 -1.787052 16 1 0 1.342218 2.711556 -1.821990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354635 0.000000 3 C 2.445001 1.441244 0.000000 4 C 2.856949 2.433786 1.353767 0.000000 5 H 2.131453 1.090517 2.161986 3.379892 0.000000 6 H 3.393023 2.162196 1.095768 2.145300 2.414432 7 H 3.933729 3.425433 2.133835 1.082591 4.274117 8 H 2.655229 2.749974 2.148768 1.085740 3.821304 9 H 1.083772 2.156422 2.771506 2.674435 3.109807 10 H 1.082073 2.134337 3.434700 3.932080 2.487248 11 C 2.243220 2.769905 3.110396 2.954123 3.483311 12 H 2.433997 3.379633 3.870919 3.566617 4.143591 13 H 2.383466 2.723643 3.347381 3.588953 3.106969 14 C 2.981689 3.078390 2.751623 2.200000 3.893858 15 H 3.654299 3.881152 3.373453 2.404370 4.804299 16 H 3.535548 3.223366 2.651031 2.352127 3.846982 6 7 8 9 10 6 H 0.000000 7 H 2.505247 0.000000 8 H 3.115640 1.810845 0.000000 9 H 3.845182 3.702930 2.073810 0.000000 10 H 4.283826 5.004063 3.684211 1.803169 0.000000 11 C 3.949535 3.719109 2.831893 2.325944 2.704133 12 H 4.822637 4.362553 3.113969 2.197115 2.663473 13 H 4.013328 4.382638 3.668094 2.883039 2.555589 14 C 3.475902 2.652171 2.305844 2.886118 3.752372 15 H 4.127290 2.583491 2.231691 3.246946 4.461251 16 H 3.045480 2.558015 2.885542 3.669781 4.322162 11 12 13 14 15 11 C 0.000000 12 H 1.082333 0.000000 13 H 1.082145 1.813599 0.000000 14 C 1.356544 2.139365 2.143818 0.000000 15 H 2.142323 2.517010 3.099165 1.080944 0.000000 16 H 2.115194 3.084100 2.483379 1.078246 1.826768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476306 1.429008 0.511102 2 6 0 1.260778 0.687223 -0.307063 3 6 0 1.239953 -0.753671 -0.283118 4 6 0 0.390087 -1.426590 0.527803 5 1 0 1.834938 1.154120 -1.108048 6 1 0 1.819140 -1.259849 -1.063523 7 1 0 0.255068 -2.498050 0.451996 8 1 0 -0.009296 -1.008061 1.446584 9 1 0 0.056524 1.064698 1.441491 10 1 0 0.400305 2.503734 0.410759 11 6 0 -1.508292 0.702323 -0.240784 12 1 0 -1.951301 1.263527 0.571766 13 1 0 -1.268428 1.303694 -1.107881 14 6 0 -1.509822 -0.653946 -0.268041 15 1 0 -2.007464 -1.251288 0.482941 16 1 0 -1.223548 -1.178611 -1.165475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3326852 3.7458515 2.3926048 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5445070409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998874 0.002165 0.003391 0.047279 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107465756699 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0051 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 -0.007727041 0.002524166 0.018323895 2 6 -0.002536568 -0.001507141 0.002331157 3 6 -0.000088909 0.003449480 -0.000234948 4 6 0.009650154 0.000584224 0.021447024 5 1 -0.000304273 -0.000053829 -0.000115995 6 1 0.000107194 -0.003219638 -0.000842116 7 1 -0.000025963 -0.000191827 0.000258331 8 1 0.000114445 0.000242923 -0.000005116 9 1 0.000859637 0.000420083 0.000509883 10 1 0.000051882 0.000231261 -0.000356341 11 6 0.009037071 -0.003839491 -0.018162901 12 1 0.000141110 0.000041144 -0.000730187 13 1 0.000705665 0.000355307 0.000320323 14 6 -0.013883277 -0.000728372 -0.020912042 15 1 0.000226816 0.000174213 0.001188552 16 1 0.003672057 0.001517496 -0.003019520 ------------------------------------------------------------------- Cartesian Forces: Max 0.021447024 RMS 0.006580731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019728400 RMS 0.003700582 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -7.66D-04 DEPred=-1.17D-03 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0363D+00 1.0611D+00 Trust test= 6.58D-01 RLast= 3.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00993 0.01351 0.01563 0.01996 Eigenvalues --- 0.02334 0.02622 0.02948 0.03646 0.03924 Eigenvalues --- 0.04775 0.05604 0.05845 0.07809 0.08601 Eigenvalues --- 0.08701 0.08860 0.08963 0.10080 0.10585 Eigenvalues --- 0.11070 0.11134 0.12974 0.14319 0.19758 Eigenvalues --- 0.23778 0.25815 0.26046 0.26125 0.27212 Eigenvalues --- 0.27731 0.27899 0.28042 0.28291 0.33602 Eigenvalues --- 0.41222 0.45824 0.73265 0.79165 0.83345 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.12093267D-04 EMin= 4.95237830D-03 Quartic linear search produced a step of -0.20907. Iteration 1 RMS(Cart)= 0.01507655 RMS(Int)= 0.00025366 Iteration 2 RMS(Cart)= 0.00030667 RMS(Int)= 0.00016625 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016625 Iteration 1 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55989 -0.00136 0.00051 -0.00158 -0.00111 2.55878 R2 2.04803 -0.00004 0.00101 -0.00022 0.00079 2.04882 R3 2.04482 -0.00001 -0.00079 -0.00013 -0.00091 2.04391 R4 4.23907 0.01973 0.00000 0.00000 0.00000 4.23907 R5 2.72356 0.00279 0.00003 0.00451 0.00463 2.72819 R6 2.06078 0.00008 -0.00069 0.00044 -0.00025 2.06053 R7 2.55825 0.00150 0.00085 0.00171 0.00255 2.56079 R8 2.07070 -0.00295 -0.00619 0.00006 -0.00613 2.06457 R9 5.00972 0.00507 -0.01932 0.04801 0.02928 5.03900 R10 2.04580 -0.00007 0.00000 -0.00084 -0.00083 2.04497 R11 2.05175 -0.00027 -0.00009 -0.00114 -0.00124 2.05051 R12 4.15740 0.01940 0.00000 0.00000 0.00000 4.15740 R13 5.75512 -0.00063 -0.03968 0.04159 0.00169 5.75681 R14 2.04531 -0.00007 0.00059 -0.00246 -0.00187 2.04344 R15 2.04496 -0.00019 -0.00047 0.00146 0.00099 2.04595 R16 2.56350 -0.00292 -0.00040 -0.00384 -0.00434 2.55916 R17 2.04269 -0.00011 0.00031 0.00228 0.00259 2.04528 R18 2.03759 0.00254 0.00302 0.00574 0.00871 2.04630 A1 2.16365 -0.00138 -0.00731 -0.00466 -0.01193 2.15172 A2 2.12767 0.00053 0.00173 0.00176 0.00353 2.13121 A3 1.96738 0.00084 0.00374 0.00352 0.00731 1.97469 A4 2.12828 -0.00005 -0.00476 0.00178 -0.00277 2.12551 A5 2.11072 -0.00028 0.00267 -0.00187 0.00069 2.11141 A6 2.03516 0.00030 0.00125 -0.00145 -0.00034 2.03482 A7 2.11294 0.00216 0.00083 0.01044 0.01141 2.12435 A8 2.02902 0.00009 0.00871 -0.00425 0.00431 2.03333 A9 1.73975 0.00011 -0.00380 0.01873 0.01528 1.75503 A10 2.12801 -0.00198 -0.00846 -0.00431 -0.01277 2.11524 A11 1.08866 0.00353 0.01809 -0.00458 0.01327 1.10192 A12 2.12741 0.00014 0.00183 -0.00292 -0.00105 2.12636 A13 2.14863 -0.00006 0.00073 -0.00096 -0.00019 2.14844 A14 1.97675 -0.00011 -0.00088 0.00122 0.00038 1.97713 A15 1.98682 0.00056 -0.00448 0.01340 0.00887 1.99569 A16 2.13298 0.00032 -0.00185 0.00586 0.00397 2.13695 A17 2.14095 -0.00097 0.00680 -0.02325 -0.01650 2.12445 A18 2.14012 -0.00106 -0.00069 0.00255 0.00184 2.14195 A19 2.09777 0.00257 0.00398 0.01182 0.01575 2.11351 A20 2.01704 -0.00146 -0.00464 -0.00984 -0.01449 2.00255 A21 1.46228 0.00237 -0.00509 -0.02843 -0.03330 1.42899 A22 1.82386 0.00204 -0.00369 -0.03082 -0.03374 1.79012 D1 0.38776 0.00031 0.01371 0.00914 0.02280 0.41056 D2 -2.90272 0.00011 0.00758 -0.00355 0.00410 -2.89862 D3 -3.00711 0.00037 0.00569 0.01279 0.01841 -2.98870 D4 -0.01440 0.00017 -0.00044 0.00010 -0.00029 -0.01470 D5 0.04635 -0.00193 -0.00740 -0.01587 -0.02324 0.02312 D6 3.01722 -0.00039 -0.00021 -0.00433 -0.00435 3.01287 D7 1.15445 0.00204 0.01149 -0.01137 0.00029 1.15474 D8 -2.95245 -0.00169 -0.00170 -0.00364 -0.00540 -2.95786 D9 0.01841 -0.00015 0.00549 0.00789 0.01348 0.03190 D10 -1.84435 0.00228 0.01719 0.00086 0.01812 -1.82623 D11 2.97743 0.00118 0.00382 0.01387 0.01793 2.99535 D12 -0.44438 0.00102 0.01191 0.00201 0.01415 -0.43024 D13 0.01634 -0.00068 -0.00514 0.00155 -0.00367 0.01267 D14 2.87772 -0.00084 0.00295 -0.01031 -0.00745 2.87027 D15 1.50044 -0.00002 -0.00255 -0.00149 -0.00418 1.49626 D16 -1.92137 -0.00018 0.00554 -0.01336 -0.00796 -1.92933 D17 -1.09301 0.00076 -0.01837 0.01836 -0.00013 -1.09315 D18 1.00312 0.00278 -0.01731 0.02120 0.00399 1.00711 D19 0.07167 -0.00071 0.00576 -0.04079 -0.03501 0.03666 D20 2.94874 -0.00066 -0.00089 -0.02142 -0.02232 2.92642 D21 -2.82986 -0.00029 0.00381 -0.02158 -0.01775 -2.84761 D22 0.04721 -0.00024 -0.00283 -0.00220 -0.00506 0.04215 D23 1.43828 0.00089 0.01342 -0.00552 0.00831 1.44660 D24 1.44975 0.00042 0.02226 -0.01216 0.01019 1.45994 D25 -1.94991 0.00095 0.00773 0.01409 0.02201 -1.92790 D26 -1.93845 0.00048 0.01658 0.00745 0.02388 -1.91456 Item Value Threshold Converged? Maximum Force 0.002724 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.055725 0.001800 NO RMS Displacement 0.015232 0.001200 NO Predicted change in Energy=-2.699515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282771 1.845586 0.398624 2 6 0 -0.595095 2.957394 0.751372 3 6 0 0.848233 2.989816 0.754260 4 6 0 1.585670 1.916799 0.378553 5 1 0 -1.104918 3.910389 0.895688 6 1 0 1.313659 3.962191 0.931678 7 1 0 2.658626 1.977811 0.251701 8 1 0 1.217053 0.897495 0.429053 9 1 0 -0.867305 0.845800 0.455907 10 1 0 -2.355417 1.852855 0.260010 11 6 0 -0.494173 1.673760 -1.694371 12 1 0 -1.006202 0.722113 -1.733075 13 1 0 -1.127081 2.529483 -1.892712 14 6 0 0.856479 1.772353 -1.692055 15 1 0 1.506240 0.909611 -1.761999 16 1 0 1.348035 2.723948 -1.851478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354049 0.000000 3 C 2.444773 1.443695 0.000000 4 C 2.869395 2.444907 1.355114 0.000000 5 H 2.131224 1.090388 2.163852 3.388376 0.000000 6 H 3.391992 2.164595 1.092525 2.136250 2.419400 7 H 3.946350 3.434524 2.134067 1.082150 4.279467 8 H 2.673746 2.762419 2.149325 1.085086 3.832340 9 H 1.084188 2.149472 2.762045 2.677707 3.105088 10 H 1.081590 2.135456 3.435161 3.943388 2.490236 11 C 2.243220 2.763975 3.087045 2.946494 3.476193 12 H 2.425453 3.367190 3.842947 3.550218 4.133430 13 H 2.396284 2.730805 3.334701 3.590689 3.111682 14 C 2.992105 3.079241 2.732534 2.200000 3.887761 15 H 3.650057 3.863426 3.330433 2.367002 4.783943 16 H 3.571501 3.256545 2.666525 2.383484 3.869308 6 7 8 9 10 6 H 0.000000 7 H 2.491800 0.000000 8 H 3.107141 1.810157 0.000000 9 H 3.833387 3.708819 2.085172 0.000000 10 H 4.285155 5.015606 3.701868 1.807488 0.000000 11 C 3.924450 3.717497 2.835456 2.334190 2.704793 12 H 4.793826 4.352824 3.106190 2.196869 2.659201 13 H 3.998380 4.385707 3.680889 2.901428 2.569211 14 C 3.447952 2.658596 2.322604 2.905801 3.759430 15 H 4.075687 2.554219 2.210087 3.249138 4.459890 16 H 3.046372 2.587997 2.924707 3.709340 4.351177 11 12 13 14 15 11 C 0.000000 12 H 1.081343 0.000000 13 H 1.082670 1.818429 0.000000 14 C 1.354248 2.138754 2.132609 0.000000 15 H 2.142463 2.519594 3.094423 1.082315 0.000000 16 H 2.126338 3.092539 2.483087 1.082855 1.823418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584843 1.399588 0.508202 2 6 0 1.307615 0.599581 -0.310966 3 6 0 1.166402 -0.837031 -0.289447 4 6 0 0.284061 -1.453886 0.533534 5 1 0 1.906048 1.019044 -1.120208 6 1 0 1.696178 -1.390674 -1.068181 7 1 0 0.079749 -2.514004 0.459678 8 1 0 -0.072859 -1.011713 1.457927 9 1 0 0.156699 1.060744 1.444868 10 1 0 0.581367 2.476145 0.404047 11 6 0 -1.447625 0.804098 -0.231055 12 1 0 -1.839265 1.390848 0.588485 13 1 0 -1.184364 1.382040 -1.107896 14 6 0 -1.550493 -0.545607 -0.272342 15 1 0 -2.058555 -1.117383 0.493392 16 1 0 -1.333810 -1.095506 -1.179665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3064647 3.7661170 2.3980610 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5418246190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 0.000325 -0.002319 0.036006 Ang= 4.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107189882731 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0051 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 -0.006673950 0.001843967 0.018875557 2 6 0.000162370 -0.000421892 0.000277692 3 6 -0.000261314 0.001059684 0.001829209 4 6 0.007115863 0.002057930 0.021883590 5 1 -0.000134871 -0.000034881 0.000141516 6 1 -0.000102135 -0.001108093 -0.000863561 7 1 0.000028230 -0.000097347 -0.000144729 8 1 -0.000045546 0.000106086 -0.000288534 9 1 0.000230701 0.000072444 -0.000247032 10 1 0.000037719 0.000089709 -0.000169548 11 6 0.007816474 -0.001909637 -0.020093498 12 1 -0.000090962 -0.000048023 -0.000213164 13 1 -0.000475730 -0.000178715 0.000665720 14 6 -0.008591729 -0.001321115 -0.019746237 15 1 -0.000288362 0.000133351 -0.000151736 16 1 0.001273242 -0.000243468 -0.001755246 ------------------------------------------------------------------- Cartesian Forces: Max 0.021883590 RMS 0.006266197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019644954 RMS 0.003609157 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.76D-04 DEPred=-2.70D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.0363D+00 3.1470D-01 Trust test= 1.02D+00 RLast= 1.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00464 0.00884 0.01356 0.01544 0.01838 Eigenvalues --- 0.02284 0.02801 0.02945 0.03586 0.04015 Eigenvalues --- 0.05314 0.05602 0.06095 0.07430 0.08626 Eigenvalues --- 0.08690 0.08944 0.09007 0.10023 0.10981 Eigenvalues --- 0.11050 0.11252 0.13016 0.14650 0.20210 Eigenvalues --- 0.23546 0.25766 0.26087 0.26142 0.27212 Eigenvalues --- 0.27716 0.27897 0.28083 0.28288 0.33302 Eigenvalues --- 0.39873 0.47105 0.74252 0.78542 0.85130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-6.56422716D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03885 -0.03885 Iteration 1 RMS(Cart)= 0.01687119 RMS(Int)= 0.00018090 Iteration 2 RMS(Cart)= 0.00020412 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002859 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55878 -0.00071 -0.00004 -0.00070 -0.00073 2.55805 R2 2.04882 0.00001 0.00003 -0.00090 -0.00087 2.04795 R3 2.04391 -0.00002 -0.00004 0.00066 0.00062 2.04453 R4 4.23907 0.01958 0.00000 0.00000 0.00000 4.23907 R5 2.72819 -0.00051 0.00018 0.00160 0.00177 2.72996 R6 2.06053 0.00005 -0.00001 0.00081 0.00080 2.06134 R7 2.56079 -0.00112 0.00010 0.00116 0.00126 2.56206 R8 2.06457 -0.00193 -0.00024 -0.00874 -0.00896 2.05561 R9 5.03900 0.00437 0.00114 0.05354 0.05468 5.09368 R10 2.04497 0.00004 -0.00003 0.00006 0.00002 2.04499 R11 2.05051 -0.00010 -0.00005 -0.00030 -0.00035 2.05017 R12 4.15740 0.01964 0.00000 0.00000 0.00000 4.15740 R13 5.75681 0.00027 0.00007 0.05428 0.05432 5.81113 R14 2.04344 0.00009 -0.00007 0.00048 0.00041 2.04385 R15 2.04595 0.00001 0.00004 0.00007 0.00010 2.04605 R16 2.55916 -0.00032 -0.00017 -0.00265 -0.00281 2.55635 R17 2.04528 -0.00027 0.00010 0.00040 0.00051 2.04578 R18 2.04630 0.00097 0.00034 -0.00035 0.00000 2.04630 A1 2.15172 -0.00013 -0.00046 0.00483 0.00436 2.15608 A2 2.13121 0.00005 0.00014 -0.00231 -0.00218 2.12903 A3 1.97469 0.00016 0.00028 -0.00110 -0.00082 1.97387 A4 2.12551 -0.00054 -0.00011 0.00511 0.00497 2.13047 A5 2.11141 0.00013 0.00003 -0.00450 -0.00447 2.10694 A6 2.03482 0.00041 -0.00001 0.00036 0.00035 2.03517 A7 2.12435 0.00060 0.00044 -0.00901 -0.00856 2.11579 A8 2.03333 0.00011 0.00017 0.01161 0.01175 2.04507 A9 1.75503 -0.00058 0.00059 0.00505 0.00547 1.76050 A10 2.11524 -0.00062 -0.00050 -0.00339 -0.00387 2.11136 A11 1.10192 0.00266 0.00052 -0.01889 -0.01835 1.08358 A12 2.12636 0.00018 -0.00004 0.00095 0.00091 2.12727 A13 2.14844 -0.00003 -0.00001 0.00099 0.00098 2.14943 A14 1.97713 -0.00009 0.00001 -0.00120 -0.00119 1.97594 A15 1.99569 -0.00039 0.00034 -0.00055 -0.00021 1.99548 A16 2.13695 -0.00027 0.00015 -0.00006 0.00009 2.13704 A17 2.12445 0.00077 -0.00064 0.00160 0.00096 2.12541 A18 2.14195 -0.00085 0.00007 -0.00663 -0.00657 2.13538 A19 2.11351 0.00123 0.00061 0.00818 0.00879 2.12230 A20 2.00255 -0.00055 -0.00056 -0.00407 -0.00466 1.99789 A21 1.42899 0.00435 -0.00129 -0.01178 -0.01312 1.41587 A22 1.79012 0.00410 -0.00131 -0.01704 -0.01839 1.77173 D1 0.41056 -0.00027 0.00089 -0.00714 -0.00624 0.40432 D2 -2.89862 -0.00025 0.00016 -0.00008 0.00006 -2.89856 D3 -2.98870 0.00014 0.00072 -0.00023 0.00050 -2.98820 D4 -0.01470 0.00016 -0.00001 0.00683 0.00680 -0.00789 D5 0.02312 -0.00122 -0.00090 -0.00372 -0.00462 0.01850 D6 3.01287 -0.00064 -0.00017 -0.00970 -0.00988 3.00299 D7 1.15474 0.00152 0.00001 -0.02222 -0.02225 1.13249 D8 -2.95786 -0.00122 -0.00021 -0.01002 -0.01022 -2.96807 D9 0.03190 -0.00064 0.00052 -0.01599 -0.01547 0.01643 D10 -1.82623 0.00152 0.00070 -0.02851 -0.02784 -1.85407 D11 2.99535 0.00037 0.00070 0.00014 0.00085 2.99620 D12 -0.43024 0.00062 0.00055 0.00325 0.00381 -0.42643 D13 0.01267 -0.00030 -0.00014 0.00514 0.00498 0.01766 D14 2.87027 -0.00006 -0.00029 0.00825 0.00794 2.87821 D15 1.49626 -0.00029 -0.00016 0.00100 0.00085 1.49711 D16 -1.92933 -0.00004 -0.00031 0.00411 0.00381 -1.92553 D17 -1.09315 0.00101 -0.00001 0.03100 0.03102 -1.06212 D18 1.00711 0.00175 0.00015 0.01999 0.02016 1.02727 D19 0.03666 0.00029 -0.00136 -0.01638 -0.01775 0.01891 D20 2.92642 -0.00058 -0.00087 -0.02931 -0.03016 2.89626 D21 -2.84761 -0.00015 -0.00069 -0.02114 -0.02185 -2.86945 D22 0.04215 -0.00101 -0.00020 -0.03407 -0.03425 0.00790 D23 1.44660 0.00113 0.00032 0.00363 0.00389 1.45048 D24 1.45994 0.00057 0.00040 -0.00228 -0.00186 1.45808 D25 -1.92790 0.00027 0.00086 -0.00885 -0.00806 -1.93596 D26 -1.91456 -0.00030 0.00093 -0.01477 -0.01381 -1.92837 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.049555 0.001800 NO RMS Displacement 0.016926 0.001200 NO Predicted change in Energy=-9.158794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279215 1.840896 0.398290 2 6 0 -0.597073 2.953700 0.757100 3 6 0 0.846786 3.000874 0.759354 4 6 0 1.585602 1.929732 0.378632 5 1 0 -1.117025 3.899740 0.913718 6 1 0 1.311940 3.968920 0.931953 7 1 0 2.658139 1.992153 0.248861 8 1 0 1.219066 0.909653 0.424468 9 1 0 -0.860505 0.842229 0.440856 10 1 0 -2.352516 1.845619 0.262097 11 6 0 -0.494146 1.679948 -1.696895 12 1 0 -1.018567 0.735213 -1.744085 13 1 0 -1.116250 2.545497 -1.886907 14 6 0 0.856176 1.760855 -1.690043 15 1 0 1.489270 0.884651 -1.748712 16 1 0 1.369349 2.697725 -1.867533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353660 0.000000 3 C 2.448631 1.444631 0.000000 4 C 2.866261 2.440454 1.355782 0.000000 5 H 2.128569 1.090812 2.165258 3.386951 0.000000 6 H 3.395197 2.169234 1.087783 2.130574 2.430018 7 H 3.943091 3.432096 2.135210 1.082162 4.281680 8 H 2.666328 2.754475 2.150336 1.084901 3.825873 9 H 1.083728 2.151214 2.770566 2.677681 3.104477 10 H 1.081918 2.134117 3.437647 3.940739 2.484041 11 C 2.243220 2.766791 3.094528 2.948822 3.482923 12 H 2.424922 3.369759 3.857457 3.565740 4.133745 13 H 2.396903 2.725243 3.326196 3.579362 3.110864 14 C 2.987882 3.085988 2.745412 2.200000 3.904859 15 H 3.631602 3.861721 3.343887 2.372144 4.792918 16 H 3.589289 3.289534 2.695461 2.383660 3.919470 6 7 8 9 10 6 H 0.000000 7 H 2.487263 0.000000 8 H 3.102464 1.809303 0.000000 9 H 3.838866 3.706757 2.080728 0.000000 10 H 4.287815 5.012815 3.695753 1.806888 0.000000 11 C 3.925836 3.717572 2.833483 2.325074 2.705298 12 H 4.800970 4.366910 3.120906 2.193264 2.652770 13 H 3.983492 4.371923 3.670441 2.895688 2.576122 14 C 3.458054 2.657051 2.308114 2.886452 3.756826 15 H 4.090248 2.565758 2.190056 3.212079 4.441411 16 H 3.075119 2.576419 2.910851 3.707260 4.371920 11 12 13 14 15 11 C 0.000000 12 H 1.081559 0.000000 13 H 1.082725 1.818535 0.000000 14 C 1.352761 2.137645 2.131873 0.000000 15 H 2.137551 2.512290 3.092934 1.082582 0.000000 16 H 2.130165 3.093354 2.490331 1.082854 1.820917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559620 1.406280 0.509858 2 6 0 1.301736 0.619297 -0.303971 3 6 0 1.186873 -0.820710 -0.291933 4 6 0 0.308049 -1.448866 0.527356 5 1 0 1.904610 1.054642 -1.102023 6 1 0 1.719851 -1.368078 -1.066267 7 1 0 0.117111 -2.511500 0.453695 8 1 0 -0.061664 -1.010813 1.448459 9 1 0 0.121562 1.061811 1.439328 10 1 0 0.542062 2.483041 0.405824 11 6 0 -1.459553 0.782436 -0.242336 12 1 0 -1.864530 1.378329 0.564307 13 1 0 -1.192168 1.349437 -1.125120 14 6 0 -1.546662 -0.567376 -0.261961 15 1 0 -2.042188 -1.127296 0.520935 16 1 0 -1.345022 -1.135936 -1.161213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3164637 3.7550709 2.3922883 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5240082404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000686 0.000692 -0.007450 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107091343884 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0051 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 -0.006819412 0.001590126 0.018576462 2 6 0.000453642 0.000803387 0.001013448 3 6 -0.001234827 -0.002647366 -0.000013380 4 6 0.007349841 0.002430964 0.021832905 5 1 0.000156400 0.000090485 -0.000011832 6 1 -0.000055920 0.001037144 -0.000117513 7 1 0.000009944 0.000005625 -0.000113936 8 1 -0.000049928 -0.000022842 0.000228280 9 1 0.000378885 -0.000012484 0.000171129 10 1 0.000087907 0.000020178 -0.000049304 11 6 0.006347385 -0.001185102 -0.019932731 12 1 -0.000145598 0.000020880 0.000194301 13 1 -0.000496587 -0.000198772 0.000159283 14 6 -0.006747527 -0.001942617 -0.020850465 15 1 0.000072501 0.000053979 -0.000326764 16 1 0.000693294 -0.000043586 -0.000759886 ------------------------------------------------------------------- Cartesian Forces: Max 0.021832905 RMS 0.006236837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019980314 RMS 0.003658667 Search for a local minimum. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.85D-05 DEPred=-9.16D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5255D-01 Trust test= 1.08D+00 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00361 0.00653 0.01394 0.01575 0.01747 Eigenvalues --- 0.02290 0.02710 0.03003 0.03556 0.04016 Eigenvalues --- 0.05285 0.05984 0.06249 0.08465 0.08667 Eigenvalues --- 0.08806 0.08984 0.09254 0.10824 0.11031 Eigenvalues --- 0.11051 0.11279 0.13298 0.14683 0.20151 Eigenvalues --- 0.24659 0.25730 0.26109 0.26149 0.27214 Eigenvalues --- 0.27734 0.27907 0.28077 0.28283 0.32930 Eigenvalues --- 0.39452 0.48969 0.74220 0.78763 0.88799 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.31984701D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06202 0.08714 -0.14915 Iteration 1 RMS(Cart)= 0.02240675 RMS(Int)= 0.00027835 Iteration 2 RMS(Cart)= 0.00038664 RMS(Int)= 0.00004754 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004754 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55805 -0.00049 -0.00021 -0.00013 -0.00032 2.55772 R2 2.04795 0.00016 0.00006 0.00036 0.00043 2.04838 R3 2.04453 -0.00008 -0.00010 -0.00017 -0.00027 2.04426 R4 4.23907 0.01984 0.00000 0.00000 0.00000 4.23907 R5 2.72996 -0.00124 0.00080 -0.00298 -0.00221 2.72775 R6 2.06134 0.00000 0.00001 -0.00021 -0.00020 2.06113 R7 2.56206 -0.00121 0.00046 -0.00138 -0.00093 2.56113 R8 2.05561 0.00009 -0.00147 0.00643 0.00497 2.06058 R9 5.09368 0.00390 0.00776 0.04630 0.05397 5.14765 R10 2.04499 0.00002 -0.00012 -0.00002 -0.00014 2.04485 R11 2.05017 0.00005 -0.00021 0.00036 0.00015 2.05032 R12 4.15740 0.01998 0.00000 0.00000 0.00000 4.15740 R13 5.81113 0.00039 0.00362 0.04119 0.04483 5.85597 R14 2.04385 0.00004 -0.00025 0.00041 0.00016 2.04400 R15 2.04605 0.00010 0.00015 0.00026 0.00041 2.04647 R16 2.55635 0.00124 -0.00082 0.00084 0.00005 2.55640 R17 2.04578 0.00002 0.00042 -0.00011 0.00030 2.04609 R18 2.04630 0.00030 0.00130 -0.00070 0.00063 2.04693 A1 2.15608 -0.00052 -0.00151 -0.00132 -0.00283 2.15325 A2 2.12903 0.00025 0.00039 0.00015 0.00054 2.12957 A3 1.97387 0.00026 0.00104 0.00115 0.00219 1.97607 A4 2.13047 -0.00103 -0.00011 -0.00605 -0.00624 2.12423 A5 2.10694 0.00071 -0.00018 0.00270 0.00255 2.10948 A6 2.03517 0.00031 -0.00003 0.00264 0.00264 2.03781 A7 2.11579 0.00141 0.00117 0.00775 0.00888 2.12466 A8 2.04507 -0.00112 0.00137 -0.00796 -0.00657 2.03851 A9 1.76050 -0.00009 0.00262 0.01625 0.01869 1.77919 A10 2.11136 -0.00017 -0.00214 -0.00055 -0.00270 2.10866 A11 1.08358 0.00314 0.00084 -0.01496 -0.01404 1.06954 A12 2.12727 0.00011 -0.00010 0.00168 0.00158 2.12884 A13 2.14943 -0.00018 0.00003 -0.00177 -0.00174 2.14769 A14 1.97594 0.00006 -0.00002 -0.00051 -0.00053 1.97541 A15 1.99548 -0.00044 0.00131 -0.00169 -0.00039 1.99509 A16 2.13704 -0.00014 0.00060 0.00055 0.00114 2.13818 A17 2.12541 0.00067 -0.00240 0.00323 0.00082 2.12622 A18 2.13538 -0.00004 -0.00013 -0.00423 -0.00438 2.13100 A19 2.12230 0.00008 0.00289 0.00067 0.00356 2.12586 A20 1.99789 -0.00016 -0.00245 0.00063 -0.00185 1.99604 A21 1.41587 0.00391 -0.00578 -0.01711 -0.02292 1.39295 A22 1.77173 0.00405 -0.00617 -0.01816 -0.02451 1.74722 D1 0.40432 0.00005 0.00301 0.00605 0.00908 0.41339 D2 -2.89856 0.00006 0.00061 0.00095 0.00155 -2.89701 D3 -2.98820 0.00003 0.00278 0.00611 0.00890 -2.97930 D4 -0.00789 0.00003 0.00038 0.00101 0.00137 -0.00652 D5 0.01850 -0.00133 -0.00375 -0.01142 -0.01522 0.00327 D6 3.00299 -0.00047 -0.00126 -0.01696 -0.01828 2.98471 D7 1.13249 0.00218 -0.00134 -0.02016 -0.02151 1.11098 D8 -2.96807 -0.00138 -0.00144 -0.00657 -0.00803 -2.97610 D9 0.01643 -0.00052 0.00105 -0.01211 -0.01109 0.00534 D10 -1.85407 0.00214 0.00098 -0.01531 -0.01431 -1.86839 D11 2.99620 0.00058 0.00273 -0.00654 -0.00389 2.99231 D12 -0.42643 0.00052 0.00235 -0.00934 -0.00707 -0.43350 D13 0.01766 -0.00023 -0.00024 -0.00017 -0.00042 0.01724 D14 2.87821 -0.00029 -0.00062 -0.00297 -0.00361 2.87460 D15 1.49711 -0.00052 -0.00057 -0.01360 -0.01407 1.48304 D16 -1.92553 -0.00058 -0.00095 -0.01640 -0.01725 -1.94278 D17 -1.06212 0.00087 0.00190 0.02496 0.02693 -1.03519 D18 1.02727 0.00227 0.00185 0.02684 0.02866 1.05592 D19 0.01891 0.00051 -0.00632 -0.00455 -0.01090 0.00801 D20 2.89626 -0.00009 -0.00520 -0.01821 -0.02338 2.87289 D21 -2.86945 0.00014 -0.00400 -0.01464 -0.01868 -2.88813 D22 0.00790 -0.00045 -0.00288 -0.02830 -0.03115 -0.02325 D23 1.45048 0.00107 0.00148 -0.00365 -0.00226 1.44822 D24 1.45808 0.00012 0.00140 -0.01413 -0.01275 1.44533 D25 -1.93596 0.00054 0.00278 -0.01700 -0.01428 -1.95024 D26 -1.92837 -0.00041 0.00271 -0.02748 -0.02477 -1.95314 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.061840 0.001800 NO RMS Displacement 0.022593 0.001200 NO Predicted change in Energy=-5.903204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278371 1.832029 0.398972 2 6 0 -0.604960 2.947607 0.764940 3 6 0 0.837519 3.000177 0.756386 4 6 0 1.587380 1.936525 0.378014 5 1 0 -1.129725 3.889788 0.927902 6 1 0 1.294833 3.976684 0.918551 7 1 0 2.657987 2.010522 0.239317 8 1 0 1.234160 0.912368 0.437366 9 1 0 -0.849792 0.837158 0.437822 10 1 0 -2.351321 1.829131 0.261090 11 6 0 -0.491602 1.698185 -1.697481 12 1 0 -1.037868 0.765784 -1.744059 13 1 0 -1.095240 2.578222 -1.881663 14 6 0 0.860202 1.749208 -1.689866 15 1 0 1.469941 0.855742 -1.737505 16 1 0 1.397889 2.668274 -1.888631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353488 0.000000 3 C 2.443216 1.443462 0.000000 4 C 2.867732 2.445068 1.355291 0.000000 5 H 2.129843 1.090705 2.165842 3.391205 0.000000 6 H 3.389821 2.166059 1.090413 2.130731 2.426133 7 H 3.943635 3.435292 2.135622 1.082086 4.283988 8 H 2.675829 2.762584 2.148964 1.084981 3.833224 9 H 1.083954 2.149638 2.761730 2.674321 3.104365 10 H 1.081777 2.134158 3.432982 3.941899 2.486612 11 C 2.243220 2.763590 3.079483 2.947313 3.478931 12 H 2.405681 3.353034 3.842111 3.572919 4.111837 13 H 2.406581 2.716860 3.297409 3.565720 3.100814 14 C 2.990585 3.099828 2.747651 2.200000 3.923595 15 H 3.615369 3.865663 3.349337 2.378509 4.802925 16 H 3.618674 3.336297 2.724021 2.389360 3.976655 6 7 8 9 10 6 H 0.000000 7 H 2.487035 0.000000 8 H 3.102460 1.808990 0.000000 9 H 3.832381 3.704146 2.085310 0.000000 10 H 4.282369 5.012638 3.705024 1.808268 0.000000 11 C 3.902120 3.710613 2.855405 2.330062 2.704016 12 H 4.779212 4.375214 3.153127 2.191135 2.622305 13 H 3.938191 4.348281 3.684979 2.910594 2.594275 14 C 3.457512 2.649917 2.316303 2.878016 3.758523 15 H 4.101899 2.579301 2.188347 3.180182 4.420850 16 H 3.098843 2.559033 2.918951 3.717182 4.402504 11 12 13 14 15 11 C 0.000000 12 H 1.081641 0.000000 13 H 1.082944 1.818559 0.000000 14 C 1.352788 2.138395 2.132558 0.000000 15 H 2.135173 2.509431 3.093198 1.082743 0.000000 16 H 2.132554 3.094072 2.494765 1.083188 1.820248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636465 1.371409 0.515559 2 6 0 1.339092 0.550746 -0.299768 3 6 0 1.135368 -0.878263 -0.296461 4 6 0 0.228224 -1.467112 0.520339 5 1 0 1.968174 0.955251 -1.093664 6 1 0 1.629596 -1.447124 -1.084582 7 1 0 -0.025803 -2.515349 0.433275 8 1 0 -0.105006 -1.022868 1.452427 9 1 0 0.179035 1.042979 1.441760 10 1 0 0.675110 2.448017 0.417255 11 6 0 -1.406880 0.859120 -0.255373 12 1 0 -1.765775 1.497565 0.540573 13 1 0 -1.101602 1.389382 -1.148902 14 6 0 -1.583125 -0.482112 -0.246986 15 1 0 -2.101499 -0.989253 0.557022 16 1 0 -1.447100 -1.081324 -1.139028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166623 3.7541273 2.3923670 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5141012913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.000240 -0.000757 0.027975 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107048160843 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0051 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 -0.007272011 0.001094927 0.018661267 2 6 0.000515434 0.000327664 0.000258815 3 6 0.000212457 0.000071018 0.000733646 4 6 0.006967972 0.001999638 0.021348618 5 1 0.000193889 0.000004356 0.000041383 6 1 -0.000212500 0.000090663 -0.000232893 7 1 0.000016294 0.000101748 0.000011337 8 1 -0.000149021 0.000009148 -0.000134368 9 1 0.000176312 -0.000034250 0.000009435 10 1 0.000015687 -0.000074798 0.000088784 11 6 0.005956435 -0.000927166 -0.019361219 12 1 -0.000031641 -0.000017674 0.000048813 13 1 -0.000319205 -0.000307499 -0.000175026 14 6 -0.006684405 -0.002342173 -0.021132025 15 1 0.000265163 0.000094795 -0.000346300 16 1 0.000349141 -0.000090397 0.000179732 ------------------------------------------------------------------- Cartesian Forces: Max 0.021348618 RMS 0.006158376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019905585 RMS 0.003617287 Search for a local minimum. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.32D-05 DEPred=-5.90D-05 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 4.0363D+00 3.4911D-01 Trust test= 7.32D-01 RLast= 1.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00651 0.01408 0.01553 0.01851 Eigenvalues --- 0.02273 0.02669 0.03008 0.03559 0.04148 Eigenvalues --- 0.05342 0.06063 0.06293 0.08646 0.08773 Eigenvalues --- 0.08887 0.08948 0.09606 0.10723 0.11069 Eigenvalues --- 0.11085 0.11673 0.13167 0.14576 0.20030 Eigenvalues --- 0.24582 0.25705 0.26089 0.26133 0.27215 Eigenvalues --- 0.27739 0.27908 0.28074 0.28285 0.32611 Eigenvalues --- 0.38841 0.47956 0.73979 0.79535 0.87242 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.96624838D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87388 0.18649 -0.15783 0.09746 Iteration 1 RMS(Cart)= 0.00474025 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001230 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55772 0.00017 0.00010 0.00054 0.00065 2.55837 R2 2.04838 0.00010 -0.00018 0.00045 0.00027 2.04864 R3 2.04426 -0.00003 0.00016 -0.00039 -0.00023 2.04403 R4 4.23907 0.01991 0.00000 0.00000 0.00000 4.23907 R5 2.72775 -0.00061 -0.00007 -0.00038 -0.00045 2.72729 R6 2.06113 -0.00008 0.00010 -0.00037 -0.00027 2.06086 R7 2.56113 -0.00094 -0.00006 0.00014 0.00008 2.56121 R8 2.06058 -0.00090 -0.00057 -0.00059 -0.00116 2.05943 R9 5.14765 0.00348 -0.00636 0.00269 -0.00371 5.14394 R10 2.04485 0.00002 0.00010 -0.00001 0.00009 2.04493 R11 2.05032 0.00003 0.00008 0.00004 0.00012 2.05044 R12 4.15740 0.01957 0.00000 0.00000 0.00000 4.15740 R13 5.85597 0.00038 -0.00254 -0.00194 -0.00447 5.85149 R14 2.04400 0.00003 0.00019 0.00015 0.00034 2.04434 R15 2.04647 -0.00004 -0.00014 -0.00026 -0.00040 2.04607 R16 2.55640 0.00138 0.00025 0.00083 0.00109 2.55749 R17 2.04609 0.00009 -0.00026 0.00030 0.00004 2.04612 R18 2.04693 0.00048 -0.00093 0.00106 0.00014 2.04707 A1 2.15325 -0.00023 0.00178 -0.00284 -0.00106 2.15220 A2 2.12957 0.00016 -0.00054 0.00087 0.00032 2.12989 A3 1.97607 0.00006 -0.00104 0.00101 -0.00004 1.97603 A4 2.12423 -0.00009 0.00136 -0.00135 0.00000 2.12423 A5 2.10948 0.00024 -0.00066 0.00130 0.00066 2.11014 A6 2.03781 -0.00013 -0.00028 -0.00038 -0.00064 2.03717 A7 2.12466 0.00063 -0.00275 -0.00054 -0.00330 2.12136 A8 2.03851 -0.00056 0.00112 -0.00046 0.00066 2.03917 A9 1.77919 -0.00061 -0.00352 0.00065 -0.00290 1.77629 A10 2.10866 0.00004 0.00135 0.00054 0.00189 2.11055 A11 1.06954 0.00283 -0.00063 -0.00091 -0.00153 1.06801 A12 2.12884 -0.00008 -0.00004 -0.00082 -0.00086 2.12799 A13 2.14769 -0.00004 0.00030 -0.00072 -0.00043 2.14726 A14 1.97541 0.00013 -0.00004 0.00124 0.00120 1.97660 A15 1.99509 -0.00031 -0.00083 -0.00097 -0.00180 1.99329 A16 2.13818 -0.00026 -0.00052 -0.00071 -0.00124 2.13693 A17 2.12622 0.00055 0.00156 0.00178 0.00334 2.12957 A18 2.13100 -0.00006 -0.00002 0.00167 0.00164 2.13265 A19 2.12586 0.00045 -0.00145 0.00243 0.00097 2.12683 A20 1.99604 -0.00050 0.00136 -0.00431 -0.00296 1.99308 A21 1.39295 0.00463 0.00534 0.00026 0.00556 1.39851 A22 1.74722 0.00452 0.00527 0.00042 0.00566 1.75288 D1 0.41339 -0.00010 -0.00374 0.00562 0.00188 0.41527 D2 -2.89701 0.00003 -0.00059 0.00255 0.00196 -2.89505 D3 -2.97930 -0.00016 -0.00289 0.00084 -0.00204 -2.98134 D4 -0.00652 -0.00003 0.00027 -0.00222 -0.00196 -0.00848 D5 0.00327 -0.00108 0.00391 -0.00171 0.00220 0.00548 D6 2.98471 -0.00033 0.00213 -0.00491 -0.00280 2.98191 D7 1.11098 0.00186 0.00134 -0.00237 -0.00105 1.10994 D8 -2.97610 -0.00124 0.00092 0.00107 0.00201 -2.97409 D9 0.00534 -0.00049 -0.00085 -0.00213 -0.00299 0.00235 D10 -1.86839 0.00169 -0.00164 0.00042 -0.00124 -1.86963 D11 2.99231 0.00047 -0.00121 0.00171 0.00050 2.99282 D12 -0.43350 0.00056 -0.00026 0.00055 0.00029 -0.43321 D13 0.01724 -0.00026 0.00071 0.00513 0.00584 0.02308 D14 2.87460 -0.00017 0.00166 0.00397 0.00563 2.88023 D15 1.48304 -0.00021 0.00223 0.00113 0.00337 1.48641 D16 -1.94278 -0.00012 0.00318 -0.00003 0.00316 -1.93962 D17 -1.03519 0.00087 -0.00151 0.00015 -0.00136 -1.03655 D18 1.05592 0.00169 -0.00279 -0.00074 -0.00353 1.05239 D19 0.00801 0.00037 0.00371 0.00272 0.00643 0.01444 D20 2.87289 -0.00023 0.00330 0.00112 0.00443 2.87732 D21 -2.88813 0.00047 0.00277 0.00235 0.00511 -2.88302 D22 -0.02325 -0.00013 0.00235 0.00075 0.00311 -0.02014 D23 1.44822 0.00107 -0.00029 0.00080 0.00049 1.44871 D24 1.44533 0.00032 0.00050 0.00036 0.00086 1.44618 D25 -1.95024 0.00057 -0.00083 0.00010 -0.00074 -1.95098 D26 -1.95314 -0.00019 -0.00004 -0.00033 -0.00037 -1.95351 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.014327 0.001800 NO RMS Displacement 0.004736 0.001200 NO Predicted change in Energy=-1.272567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276537 1.834665 0.397646 2 6 0 -0.603052 2.949719 0.766337 3 6 0 0.839223 3.001648 0.760182 4 6 0 1.585473 1.936626 0.378379 5 1 0 -1.126980 3.892084 0.929970 6 1 0 1.297079 3.977340 0.921604 7 1 0 2.656482 2.008066 0.241097 8 1 0 1.228043 0.913647 0.433883 9 1 0 -0.847996 0.839676 0.437809 10 1 0 -2.349361 1.831648 0.259761 11 6 0 -0.492811 1.694236 -1.699516 12 1 0 -1.035300 0.759471 -1.746995 13 1 0 -1.101554 2.570640 -1.882970 14 6 0 0.859406 1.749102 -1.689872 15 1 0 1.473242 0.858701 -1.742470 16 1 0 1.395675 2.670138 -1.883689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353832 0.000000 3 C 2.443301 1.443222 0.000000 4 C 2.863890 2.442644 1.355336 0.000000 5 H 2.130424 1.090563 2.165099 3.389022 0.000000 6 H 3.389556 2.165782 1.089801 2.131380 2.425572 7 H 3.939951 3.433242 2.135201 1.082132 4.282365 8 H 2.668802 2.758446 2.148814 1.085045 3.829271 9 H 1.084095 2.149467 2.761295 2.669944 3.104391 10 H 1.081653 2.134549 3.433131 3.938021 2.487729 11 C 2.243220 2.769264 3.087677 2.948841 3.485240 12 H 2.411166 3.361675 3.850601 3.573704 4.121626 13 H 2.402808 2.722321 3.307360 3.568724 3.107972 14 C 2.987859 3.100520 2.751734 2.200000 3.924496 15 H 3.618547 3.870073 3.355215 2.381705 4.806713 16 H 3.611540 3.331023 2.722057 2.385585 3.971601 6 7 8 9 10 6 H 0.000000 7 H 2.487792 0.000000 8 H 3.103040 1.809795 0.000000 9 H 3.831493 3.699350 2.077360 0.000000 10 H 4.282354 5.008986 3.697413 1.808261 0.000000 11 C 3.909800 3.712481 2.849921 2.329074 2.702671 12 H 4.787076 4.375014 3.146859 2.194284 2.627430 13 H 3.949415 4.353273 3.679736 2.906293 2.587359 14 C 3.460695 2.650506 2.311756 2.875639 3.755538 15 H 4.105391 2.579851 2.190811 3.184670 4.423556 16 H 3.096477 2.557868 2.912817 3.711334 4.395764 11 12 13 14 15 11 C 0.000000 12 H 1.081820 0.000000 13 H 1.082731 1.817474 0.000000 14 C 1.353364 2.138351 2.134848 0.000000 15 H 2.136663 2.510508 3.095165 1.082762 0.000000 16 H 2.133701 3.094991 2.499210 1.083262 1.818588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604748 1.383313 0.513892 2 6 0 1.328594 0.578269 -0.299011 3 6 0 1.158391 -0.854876 -0.294631 4 6 0 0.260241 -1.459773 0.520452 5 1 0 1.950181 0.995848 -1.091844 6 1 0 1.665011 -1.412881 -1.081798 7 1 0 0.029663 -2.513659 0.435778 8 1 0 -0.086314 -1.018765 1.449286 9 1 0 0.154612 1.044556 1.440112 10 1 0 0.619643 2.460421 0.415964 11 6 0 -1.428857 0.829841 -0.254323 12 1 0 -1.805127 1.456577 0.543147 13 1 0 -1.134475 1.372239 -1.143958 14 6 0 -1.572005 -0.515920 -0.248973 15 1 0 -2.083715 -1.038418 0.549478 16 1 0 -1.416159 -1.111044 -1.140598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3237602 3.7466972 2.3899612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5033487700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000008 0.000464 -0.010979 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107031212775 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0051 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 -0.007163014 0.001268988 0.018927505 2 6 0.000097581 0.000213471 0.000143260 3 6 -0.000027218 -0.000337667 0.000064001 4 6 0.007324645 0.001982644 0.021422662 5 1 0.000060878 0.000017958 0.000028496 6 1 -0.000032164 0.000216678 0.000001809 7 1 0.000000835 0.000009277 -0.000050302 8 1 -0.000024855 -0.000023930 0.000024648 9 1 0.000147930 -0.000011180 -0.000064282 10 1 -0.000001611 -0.000030956 0.000019937 11 6 0.006660494 -0.001153506 -0.018940668 12 1 0.000011149 0.000008094 0.000049611 13 1 -0.000087289 -0.000151073 -0.000179883 14 6 -0.007183199 -0.002000581 -0.021333678 15 1 0.000051292 0.000014592 -0.000147604 16 1 0.000164546 -0.000022807 0.000034488 ------------------------------------------------------------------- Cartesian Forces: Max 0.021422662 RMS 0.006196853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019757460 RMS 0.003579769 Search for a local minimum. Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.69D-05 DEPred=-1.27D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 4.0363D+00 6.0202D-02 Trust test= 1.33D+00 RLast= 2.01D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00406 0.00653 0.01411 0.01624 0.01805 Eigenvalues --- 0.02207 0.02620 0.03024 0.03559 0.03972 Eigenvalues --- 0.05356 0.06266 0.06424 0.08576 0.08727 Eigenvalues --- 0.08856 0.09051 0.09892 0.10733 0.11047 Eigenvalues --- 0.11130 0.11901 0.13062 0.14867 0.18327 Eigenvalues --- 0.24146 0.25626 0.26103 0.26155 0.27214 Eigenvalues --- 0.27693 0.27916 0.28088 0.28285 0.30950 Eigenvalues --- 0.37640 0.46177 0.73950 0.78300 0.80974 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.88036764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41116 -0.32280 -0.13604 0.04288 0.00480 Iteration 1 RMS(Cart)= 0.00209783 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55837 -0.00005 0.00028 0.00003 0.00031 2.55868 R2 2.04864 0.00007 0.00018 0.00011 0.00030 2.04894 R3 2.04403 0.00000 -0.00014 0.00002 -0.00012 2.04390 R4 4.23907 0.01976 0.00000 0.00000 0.00000 4.23907 R5 2.72729 -0.00005 -0.00049 0.00024 -0.00024 2.72705 R6 2.06086 -0.00001 -0.00017 -0.00007 -0.00023 2.06063 R7 2.56121 -0.00063 -0.00012 -0.00010 -0.00022 2.56100 R8 2.05943 -0.00055 0.00042 -0.00015 0.00026 2.05969 R9 5.14394 0.00349 0.00049 0.00105 0.00153 5.14547 R10 2.04493 0.00001 0.00003 -0.00002 0.00001 2.04494 R11 2.05044 0.00003 0.00009 0.00013 0.00021 2.05065 R12 4.15740 0.01947 0.00000 0.00000 0.00000 4.15740 R13 5.85149 0.00027 -0.00048 -0.00078 -0.00125 5.85025 R14 2.04434 -0.00001 0.00014 -0.00004 0.00010 2.04445 R15 2.04607 -0.00004 -0.00014 -0.00023 -0.00037 2.04570 R16 2.55749 0.00032 0.00061 0.00013 0.00073 2.55822 R17 2.04612 0.00002 0.00001 0.00005 0.00006 2.04618 R18 2.04707 0.00016 0.00007 -0.00020 -0.00013 2.04694 A1 2.15220 -0.00015 -0.00084 0.00012 -0.00072 2.15148 A2 2.12989 0.00011 0.00027 0.00023 0.00049 2.13038 A3 1.97603 0.00006 0.00018 -0.00021 -0.00003 1.97600 A4 2.12423 0.00015 -0.00078 -0.00044 -0.00122 2.12301 A5 2.11014 0.00001 0.00071 0.00025 0.00096 2.11110 A6 2.03717 -0.00013 -0.00004 0.00034 0.00030 2.03747 A7 2.12136 0.00101 -0.00022 -0.00039 -0.00061 2.12075 A8 2.03917 -0.00066 -0.00089 0.00036 -0.00053 2.03864 A9 1.77629 -0.00051 0.00012 0.00037 0.00050 1.77679 A10 2.11055 -0.00021 0.00078 0.00004 0.00082 2.11137 A11 1.06801 0.00315 -0.00106 0.00052 -0.00054 1.06747 A12 2.12799 0.00002 -0.00025 0.00063 0.00038 2.12836 A13 2.14726 -0.00003 -0.00038 -0.00012 -0.00049 2.14677 A14 1.97660 0.00001 0.00050 -0.00033 0.00017 1.97677 A15 1.99329 -0.00010 -0.00081 0.00014 -0.00067 1.99262 A16 2.13693 -0.00011 -0.00043 -0.00051 -0.00095 2.13599 A17 2.12957 0.00019 0.00148 0.00002 0.00150 2.13107 A18 2.13265 -0.00009 0.00059 -0.00078 -0.00019 2.13245 A19 2.12683 0.00010 0.00022 0.00084 0.00106 2.12789 A20 1.99308 -0.00008 -0.00109 -0.00029 -0.00138 1.99171 A21 1.39851 0.00403 0.00105 -0.00062 0.00043 1.39894 A22 1.75288 0.00400 0.00120 -0.00054 0.00065 1.75353 D1 0.41527 -0.00019 0.00176 -0.00130 0.00046 0.41573 D2 -2.89505 0.00001 0.00092 -0.00021 0.00071 -2.89434 D3 -2.98134 -0.00013 -0.00016 -0.00065 -0.00082 -2.98215 D4 -0.00848 0.00007 -0.00101 0.00044 -0.00056 -0.00904 D5 0.00548 -0.00122 -0.00011 -0.00123 -0.00134 0.00413 D6 2.98191 -0.00024 -0.00227 -0.00113 -0.00340 2.97851 D7 1.10994 0.00211 -0.00127 -0.00037 -0.00164 1.10830 D8 -2.97409 -0.00142 0.00063 -0.00228 -0.00165 -2.97574 D9 0.00235 -0.00045 -0.00154 -0.00218 -0.00371 -0.00136 D10 -1.86963 0.00191 -0.00053 -0.00142 -0.00195 -1.87158 D11 2.99282 0.00056 -0.00026 -0.00136 -0.00162 2.99119 D12 -0.43321 0.00057 -0.00075 -0.00061 -0.00137 -0.43459 D13 0.02308 -0.00042 0.00214 -0.00149 0.00066 0.02373 D14 2.88023 -0.00040 0.00165 -0.00075 0.00091 2.88114 D15 1.48641 -0.00022 0.00012 -0.00241 -0.00229 1.48411 D16 -1.93962 -0.00020 -0.00037 -0.00167 -0.00204 -1.94166 D17 -1.03655 0.00083 0.00034 -0.00034 0.00000 -1.03655 D18 1.05239 0.00201 0.00010 -0.00101 -0.00092 1.05147 D19 0.01444 0.00023 0.00270 0.00186 0.00456 0.01900 D20 2.87732 -0.00013 0.00130 0.00079 0.00209 2.87941 D21 -2.88302 0.00035 0.00158 0.00367 0.00524 -2.87778 D22 -0.02014 -0.00001 0.00018 0.00260 0.00278 -0.01736 D23 1.44871 0.00092 -0.00022 0.00040 0.00017 1.44888 D24 1.44618 0.00013 -0.00073 0.00058 -0.00016 1.44602 D25 -1.95098 0.00058 -0.00129 -0.00069 -0.00197 -1.95295 D26 -1.95351 -0.00020 -0.00180 -0.00050 -0.00230 -1.95582 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.006727 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-2.884407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275815 1.835839 0.397136 2 6 0 -0.602955 2.950786 0.767887 3 6 0 0.839217 3.001910 0.761433 4 6 0 1.584036 1.936271 0.378964 5 1 0 -1.126528 3.892853 0.933529 6 1 0 1.297168 3.977986 0.921206 7 1 0 2.654874 2.006520 0.239723 8 1 0 1.225424 0.913650 0.435610 9 1 0 -0.846103 0.841144 0.436300 10 1 0 -2.348628 1.831725 0.259708 11 6 0 -0.492818 1.693620 -1.700178 12 1 0 -1.033807 0.757855 -1.746319 13 1 0 -1.103272 2.568120 -1.885871 14 6 0 0.859745 1.749411 -1.689970 15 1 0 1.474062 0.859445 -1.744904 16 1 0 1.396432 2.670270 -1.883097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353996 0.000000 3 C 2.442498 1.443093 0.000000 4 C 2.861671 2.442014 1.355220 0.000000 5 H 2.131035 1.090439 2.165076 3.388645 0.000000 6 H 3.388758 2.165436 1.089941 2.131881 2.425222 7 H 3.937541 3.432790 2.135320 1.082135 4.282362 8 H 2.666104 2.757409 2.148521 1.085157 3.828218 9 H 1.084253 2.149340 2.759515 2.666114 3.104643 10 H 1.081588 2.134928 3.432698 3.935861 2.489139 11 C 2.243220 2.771992 3.089574 2.948734 3.489216 12 H 2.411434 3.363898 3.851340 3.571917 4.125336 13 H 2.403774 2.727486 3.312047 3.570761 3.115201 14 C 2.987323 3.102234 2.752917 2.200000 3.927133 15 H 3.619876 3.873219 3.357813 2.383792 4.810264 16 H 3.610629 3.332259 2.722868 2.385554 3.974094 6 7 8 9 10 6 H 0.000000 7 H 2.488867 0.000000 8 H 3.103402 1.809989 0.000000 9 H 3.829951 3.695075 2.072796 0.000000 10 H 4.282037 5.006594 3.694273 1.808319 0.000000 11 C 3.910758 3.710671 2.849965 2.327243 2.702639 12 H 4.787314 4.371486 3.144712 2.192257 2.627945 13 H 3.953418 4.353987 3.680947 2.905351 2.587799 14 C 3.460654 2.648076 2.313074 2.873307 3.755220 15 H 4.106669 2.578535 2.195314 3.184517 4.424563 16 H 3.095818 2.555504 2.913994 3.708675 4.395481 11 12 13 14 15 11 C 0.000000 12 H 1.081875 0.000000 13 H 1.082537 1.816965 0.000000 14 C 1.353751 2.138200 2.135906 0.000000 15 H 2.136929 2.509926 3.095495 1.082794 0.000000 16 H 2.134613 3.095497 2.501792 1.083196 1.817749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601885 1.383514 0.513101 2 6 0 1.329146 0.580352 -0.298889 3 6 0 1.160883 -0.852890 -0.294250 4 6 0 0.263012 -1.458012 0.520781 5 1 0 1.951724 0.998678 -1.090378 6 1 0 1.667287 -1.409794 -1.082530 7 1 0 0.032074 -2.511818 0.436050 8 1 0 -0.083134 -1.016791 1.449798 9 1 0 0.151302 1.042674 1.438525 10 1 0 0.614815 2.460709 0.416590 11 6 0 -1.431442 0.827496 -0.254012 12 1 0 -1.808369 1.451864 0.545079 13 1 0 -1.140498 1.372691 -1.142832 14 6 0 -1.571345 -0.518999 -0.249538 15 1 0 -2.084201 -1.042858 0.547327 16 1 0 -1.413829 -1.114124 -1.140789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3275791 3.7428625 2.3892472 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4979394921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000070 -0.000911 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107027965573 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 1.0051 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 -0.007169060 0.001325523 0.018992108 2 6 -0.000015112 0.000005863 0.000054136 3 6 -0.000072794 -0.000063602 -0.000069926 4 6 0.007507123 0.001811904 0.021253171 5 1 0.000007227 0.000011334 0.000001400 6 1 0.000014323 0.000108764 0.000049237 7 1 0.000006548 0.000008992 0.000019601 8 1 0.000003653 -0.000000479 -0.000011108 9 1 0.000094175 0.000016002 -0.000049939 10 1 -0.000000304 0.000007075 -0.000008934 11 6 0.007094603 -0.001263168 -0.018841978 12 1 0.000005450 0.000004101 -0.000008581 13 1 -0.000015124 -0.000039964 -0.000053007 14 6 -0.007527010 -0.001971606 -0.021364566 15 1 0.000009046 -0.000003165 0.000027363 16 1 0.000057258 0.000042426 0.000011025 ------------------------------------------------------------------- Cartesian Forces: Max 0.021364566 RMS 0.006206821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019687374 RMS 0.003558823 Search for a local minimum. Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.25D-06 DEPred=-2.88D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 4.0363D+00 3.5699D-02 Trust test= 1.13D+00 RLast= 1.19D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00404 0.00670 0.01415 0.01628 0.01814 Eigenvalues --- 0.02321 0.02651 0.03034 0.03563 0.03856 Eigenvalues --- 0.05282 0.06282 0.06339 0.08518 0.08705 Eigenvalues --- 0.08816 0.08991 0.09936 0.10704 0.10995 Eigenvalues --- 0.11166 0.11785 0.12504 0.14814 0.18002 Eigenvalues --- 0.23267 0.25584 0.26106 0.26150 0.27207 Eigenvalues --- 0.27675 0.27866 0.28101 0.28279 0.29848 Eigenvalues --- 0.37047 0.46708 0.74410 0.79629 0.81679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.66629026D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05917 -0.02879 -0.02044 -0.02285 0.01291 Iteration 1 RMS(Cart)= 0.00073319 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55868 -0.00013 0.00004 -0.00003 0.00001 2.55869 R2 2.04894 0.00002 0.00004 0.00012 0.00016 2.04910 R3 2.04390 0.00000 -0.00003 -0.00005 -0.00008 2.04383 R4 4.23907 0.01969 0.00000 0.00000 0.00000 4.23907 R5 2.72705 0.00021 -0.00007 -0.00001 -0.00008 2.72697 R6 2.06063 0.00001 -0.00003 0.00000 -0.00003 2.06060 R7 2.56100 -0.00038 -0.00004 0.00010 0.00007 2.56106 R8 2.05969 -0.00057 0.00015 0.00027 0.00041 2.06010 R9 5.14547 0.00342 -0.00019 0.00093 0.00073 5.14621 R10 2.04494 0.00000 0.00000 0.00003 0.00003 2.04497 R11 2.05065 0.00000 0.00002 -0.00005 -0.00003 2.05062 R12 4.15740 0.01934 0.00000 0.00000 0.00000 4.15740 R13 5.85025 0.00022 -0.00047 0.00218 0.00171 5.85196 R14 2.04445 -0.00001 0.00001 0.00003 0.00004 2.04449 R15 2.04570 -0.00001 -0.00003 -0.00004 -0.00007 2.04563 R16 2.55822 -0.00021 0.00011 -0.00004 0.00007 2.55829 R17 2.04618 0.00001 0.00000 0.00004 0.00004 2.04623 R18 2.04694 0.00014 0.00000 0.00014 0.00015 2.04709 A1 2.15148 -0.00009 -0.00016 -0.00048 -0.00064 2.15084 A2 2.13038 0.00004 0.00007 0.00020 0.00027 2.13065 A3 1.97600 0.00006 0.00003 0.00036 0.00039 1.97639 A4 2.12301 0.00045 -0.00020 -0.00014 -0.00033 2.12268 A5 2.11110 -0.00018 0.00016 0.00016 0.00032 2.11141 A6 2.03747 -0.00023 0.00002 -0.00001 0.00001 2.03748 A7 2.12075 0.00113 0.00006 0.00030 0.00036 2.12111 A8 2.03864 -0.00064 -0.00023 -0.00019 -0.00042 2.03822 A9 1.77679 -0.00055 0.00006 0.00009 0.00015 1.77694 A10 2.11137 -0.00034 0.00013 -0.00001 0.00012 2.11149 A11 1.06747 0.00321 0.00002 -0.00011 -0.00010 1.06737 A12 2.12836 -0.00002 0.00000 -0.00028 -0.00028 2.12809 A13 2.14677 0.00002 -0.00007 0.00016 0.00009 2.14686 A14 1.97677 0.00000 0.00006 0.00011 0.00016 1.97693 A15 1.99262 -0.00002 -0.00010 -0.00016 -0.00025 1.99237 A16 2.13599 -0.00003 -0.00008 -0.00017 -0.00025 2.13574 A17 2.13107 0.00004 0.00019 0.00019 0.00038 2.13144 A18 2.13245 -0.00005 0.00008 0.00007 0.00015 2.13260 A19 2.12789 -0.00006 0.00001 0.00022 0.00024 2.12813 A20 1.99171 0.00005 -0.00013 -0.00014 -0.00027 1.99144 A21 1.39894 0.00387 0.00014 -0.00026 -0.00012 1.39882 A22 1.75353 0.00384 0.00020 -0.00038 -0.00018 1.75334 D1 0.41573 -0.00017 0.00026 -0.00046 -0.00020 0.41553 D2 -2.89434 0.00005 0.00012 -0.00036 -0.00024 -2.89458 D3 -2.98215 -0.00011 -0.00003 -0.00002 -0.00005 -2.98221 D4 -0.00904 0.00011 -0.00017 0.00008 -0.00009 -0.00913 D5 0.00413 -0.00121 -0.00010 -0.00015 -0.00025 0.00388 D6 2.97851 -0.00018 -0.00034 0.00050 0.00016 2.97867 D7 1.10830 0.00216 -0.00006 -0.00026 -0.00031 1.10798 D8 -2.97574 -0.00142 0.00002 -0.00026 -0.00025 -2.97599 D9 -0.00136 -0.00040 -0.00022 0.00039 0.00017 -0.00119 D10 -1.87158 0.00195 0.00006 -0.00037 -0.00030 -1.87188 D11 2.99119 0.00059 -0.00013 0.00079 0.00065 2.99185 D12 -0.43459 0.00059 -0.00019 0.00077 0.00057 -0.43401 D13 0.02373 -0.00045 0.00015 0.00012 0.00027 0.02401 D14 2.88114 -0.00046 0.00009 0.00010 0.00019 2.88133 D15 1.48411 -0.00011 -0.00018 0.00092 0.00074 1.48485 D16 -1.94166 -0.00011 -0.00025 0.00090 0.00065 -1.94101 D17 -1.03655 0.00078 -0.00017 -0.00036 -0.00054 -1.03708 D18 1.05147 0.00213 -0.00014 -0.00005 -0.00019 1.05128 D19 0.01900 0.00012 0.00059 -0.00071 -0.00013 0.01887 D20 2.87941 -0.00013 0.00042 -0.00007 0.00035 2.87976 D21 -2.87778 0.00018 0.00056 -0.00001 0.00055 -2.87722 D22 -0.01736 -0.00008 0.00039 0.00064 0.00103 -0.01634 D23 1.44888 0.00082 -0.00005 0.00013 0.00008 1.44896 D24 1.44602 0.00006 -0.00009 0.00027 0.00018 1.44620 D25 -1.95295 0.00057 -0.00018 0.00075 0.00057 -1.95238 D26 -1.95582 -0.00019 -0.00022 0.00089 0.00068 -1.95514 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-3.237416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275960 1.836447 0.396999 2 6 0 -0.602985 2.951148 0.768302 3 6 0 0.839164 3.001708 0.761609 4 6 0 1.583927 1.936113 0.378783 5 1 0 -1.126160 3.893314 0.934534 6 1 0 1.297208 3.977877 0.922042 7 1 0 2.654853 2.006491 0.240152 8 1 0 1.225166 0.913515 0.434637 9 1 0 -0.845632 0.841906 0.435668 10 1 0 -2.348739 1.832195 0.259630 11 6 0 -0.492898 1.693140 -1.700217 12 1 0 -1.033330 0.757007 -1.745950 13 1 0 -1.103996 2.566972 -1.886733 14 6 0 0.859683 1.749427 -1.690183 15 1 0 1.474461 0.859726 -1.744730 16 1 0 1.396271 2.670419 -1.883388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354002 0.000000 3 C 2.442238 1.443050 0.000000 4 C 2.861682 2.442254 1.355257 0.000000 5 H 2.131217 1.090423 2.165032 3.388815 0.000000 6 H 3.388596 2.165303 1.090160 2.132167 2.424875 7 H 3.937614 3.432903 2.135205 1.082152 4.282327 8 H 2.666243 2.757791 2.148594 1.085143 3.828554 9 H 1.084338 2.149052 2.758536 2.665199 3.104618 10 H 1.081547 2.135055 3.432561 3.935843 2.489659 11 C 2.243220 2.772776 3.089875 2.948640 3.490515 12 H 2.411698 3.364656 3.851333 3.571388 4.126745 13 H 2.403886 2.729068 3.313395 3.571481 3.117567 14 C 2.987452 3.102850 2.753164 2.200000 3.927972 15 H 3.620194 3.873649 3.357592 2.383254 4.810857 16 H 3.610608 3.332759 2.723257 2.385757 3.974772 6 7 8 9 10 6 H 0.000000 7 H 2.488882 0.000000 8 H 3.103718 1.810090 0.000000 9 H 3.829182 3.694304 2.072036 0.000000 10 H 4.282017 5.006665 3.694238 1.808589 0.000000 11 C 3.911616 3.711004 2.849062 2.326161 2.702681 12 H 4.787858 4.371327 3.143287 2.191323 2.628437 13 H 3.955458 4.355080 3.680716 2.904506 2.587694 14 C 3.461377 2.648567 2.312398 2.872445 3.755342 15 H 4.106818 2.578401 2.194238 3.183911 4.424931 16 H 3.096723 2.556218 2.913628 3.707777 4.395480 11 12 13 14 15 11 C 0.000000 12 H 1.081898 0.000000 13 H 1.082502 1.816806 0.000000 14 C 1.353789 2.138108 2.136129 0.000000 15 H 2.137068 2.509894 3.095689 1.082818 0.000000 16 H 2.134850 3.095641 2.502408 1.083274 1.817677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602022 1.383468 0.512780 2 6 0 1.329734 0.580231 -0.298741 3 6 0 1.160945 -0.852906 -0.293920 4 6 0 0.262629 -1.458006 0.520699 5 1 0 1.952970 0.998170 -1.089896 6 1 0 1.668054 -1.409895 -1.081988 7 1 0 0.032240 -2.511946 0.435948 8 1 0 -0.084310 -1.016666 1.449347 9 1 0 0.150831 1.041952 1.437757 10 1 0 0.615010 2.460648 0.416565 11 6 0 -1.431610 0.827679 -0.253689 12 1 0 -1.808491 1.451400 0.545959 13 1 0 -1.141448 1.373757 -1.142179 14 6 0 -1.571525 -0.518855 -0.249936 15 1 0 -2.084124 -1.043314 0.546732 16 1 0 -1.413905 -1.113774 -1.141401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3281392 3.7420575 2.3887805 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4950903744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000058 0.000043 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107027589496 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0051 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 -0.007122545 0.001308293 0.019000990 2 6 -0.000036434 -0.000024069 -0.000009115 3 6 0.000022026 0.000020518 -0.000034340 4 6 0.007475665 0.001892193 0.021289808 5 1 -0.000006775 0.000000636 -0.000000285 6 1 0.000004405 0.000004660 0.000022910 7 1 -0.000003653 -0.000005932 -0.000002645 8 1 0.000009517 -0.000002345 0.000016411 9 1 0.000036699 0.000014139 -0.000034807 10 1 -0.000000356 0.000006089 -0.000009158 11 6 0.007155946 -0.001298308 -0.018897380 12 1 0.000002828 0.000004090 -0.000003130 13 1 0.000006327 -0.000013038 -0.000021011 14 6 -0.007541445 -0.001919980 -0.021340520 15 1 -0.000015017 -0.000003705 0.000012531 16 1 0.000012815 0.000016757 0.000009740 ------------------------------------------------------------------- Cartesian Forces: Max 0.021340520 RMS 0.006211872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019688681 RMS 0.003562511 Search for a local minimum. Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.76D-07 DEPred=-3.24D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.23D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00407 0.00662 0.01423 0.01766 0.01823 Eigenvalues --- 0.02315 0.02641 0.03091 0.03524 0.03835 Eigenvalues --- 0.05070 0.05639 0.06335 0.08341 0.08694 Eigenvalues --- 0.08780 0.08973 0.09928 0.10910 0.11120 Eigenvalues --- 0.11386 0.11387 0.11930 0.14215 0.17858 Eigenvalues --- 0.23244 0.25509 0.26105 0.26149 0.27203 Eigenvalues --- 0.27661 0.27807 0.28102 0.28264 0.29462 Eigenvalues --- 0.37179 0.47299 0.73896 0.79614 0.83444 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.65395353D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26691 -0.16601 -0.18816 0.06897 0.01829 Iteration 1 RMS(Cart)= 0.00032079 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 -0.00010 -0.00002 -0.00003 -0.00004 2.55865 R2 2.04910 0.00000 0.00004 0.00000 0.00005 2.04915 R3 2.04383 0.00000 -0.00001 -0.00002 -0.00003 2.04380 R4 4.23907 0.01969 0.00000 0.00000 0.00000 4.23907 R5 2.72697 0.00026 0.00003 0.00010 0.00013 2.72710 R6 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R7 2.56106 -0.00045 0.00001 0.00004 0.00005 2.56111 R8 2.06010 -0.00065 0.00015 -0.00012 0.00003 2.06013 R9 5.14621 0.00343 -0.00031 0.00011 -0.00020 5.14601 R10 2.04497 0.00000 0.00000 -0.00002 -0.00002 2.04495 R11 2.05062 0.00000 0.00000 -0.00001 -0.00001 2.05062 R12 4.15740 0.01938 0.00000 0.00000 0.00000 4.15740 R13 5.85196 0.00018 -0.00010 0.00024 0.00014 5.85209 R14 2.04449 0.00000 -0.00001 0.00002 0.00001 2.04450 R15 2.04563 -0.00001 -0.00003 0.00000 -0.00003 2.04560 R16 2.55829 -0.00029 0.00000 -0.00010 -0.00010 2.55819 R17 2.04623 -0.00001 0.00001 0.00000 0.00001 2.04624 R18 2.04709 0.00007 0.00000 0.00009 0.00009 2.04718 A1 2.15084 -0.00003 -0.00010 -0.00014 -0.00024 2.15060 A2 2.13065 0.00001 0.00008 0.00003 0.00011 2.13077 A3 1.97639 0.00002 0.00006 0.00018 0.00024 1.97663 A4 2.12268 0.00050 -0.00010 0.00007 -0.00003 2.12265 A5 2.11141 -0.00022 0.00008 -0.00004 0.00003 2.11145 A6 2.03748 -0.00024 0.00004 -0.00003 0.00001 2.03749 A7 2.12111 0.00108 0.00016 -0.00016 0.00000 2.12111 A8 2.03822 -0.00058 -0.00010 0.00005 -0.00005 2.03817 A9 1.77694 -0.00058 0.00000 0.00009 0.00010 1.77704 A10 2.11149 -0.00034 0.00000 0.00012 0.00012 2.11161 A11 1.06737 0.00323 0.00031 -0.00016 0.00014 1.06752 A12 2.12809 0.00001 0.00001 0.00001 0.00002 2.12810 A13 2.14686 0.00000 0.00004 -0.00007 -0.00003 2.14683 A14 1.97693 -0.00001 -0.00003 0.00000 -0.00004 1.97689 A15 1.99237 0.00000 0.00003 -0.00014 -0.00011 1.99226 A16 2.13574 0.00000 -0.00007 0.00004 -0.00004 2.13570 A17 2.13144 0.00000 -0.00006 0.00011 0.00006 2.13150 A18 2.13260 -0.00004 -0.00004 -0.00006 -0.00010 2.13250 A19 2.12813 -0.00012 0.00002 0.00014 0.00016 2.12829 A20 1.99144 0.00009 0.00008 -0.00005 0.00003 1.99147 A21 1.39882 0.00386 -0.00006 0.00006 0.00000 1.39882 A22 1.75334 0.00382 -0.00003 0.00001 -0.00002 1.75333 D1 0.41553 -0.00015 -0.00034 -0.00030 -0.00064 0.41489 D2 -2.89458 0.00008 -0.00019 -0.00032 -0.00051 -2.89510 D3 -2.98221 -0.00011 -0.00008 0.00008 0.00000 -2.98221 D4 -0.00913 0.00012 0.00006 0.00006 0.00013 -0.00900 D5 0.00388 -0.00119 -0.00012 -0.00019 -0.00030 0.00358 D6 2.97867 -0.00017 0.00028 -0.00011 0.00017 2.97884 D7 1.10798 0.00219 0.00024 -0.00031 -0.00007 1.10791 D8 -2.97599 -0.00141 -0.00026 -0.00017 -0.00043 -2.97641 D9 -0.00119 -0.00039 0.00013 -0.00009 0.00004 -0.00115 D10 -1.87188 0.00197 0.00009 -0.00029 -0.00020 -1.87208 D11 2.99185 0.00058 0.00004 -0.00002 0.00002 2.99186 D12 -0.43401 0.00057 0.00012 -0.00034 -0.00022 -0.43423 D13 0.02401 -0.00047 -0.00036 -0.00009 -0.00046 0.02355 D14 2.88133 -0.00047 -0.00028 -0.00041 -0.00069 2.88064 D15 1.48485 -0.00012 -0.00007 -0.00013 -0.00021 1.48464 D16 -1.94101 -0.00013 0.00001 -0.00045 -0.00044 -1.94145 D17 -1.03708 0.00083 -0.00052 0.00042 -0.00010 -1.03718 D18 1.05128 0.00213 -0.00036 0.00020 -0.00016 1.05112 D19 0.01887 0.00013 0.00006 -0.00029 -0.00022 0.01864 D20 2.87976 -0.00014 0.00035 -0.00015 0.00020 2.87995 D21 -2.87722 0.00016 0.00057 -0.00032 0.00025 -2.87697 D22 -0.01634 -0.00012 0.00085 -0.00018 0.00067 -0.01566 D23 1.44896 0.00081 0.00004 -0.00006 -0.00002 1.44895 D24 1.44620 0.00005 0.00019 -0.00016 0.00003 1.44624 D25 -1.95238 0.00054 0.00028 0.00007 0.00035 -1.95203 D26 -1.95514 -0.00022 0.00043 -0.00004 0.00040 -1.95474 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-7.885684D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = -0.0001 ! ! R2 R(1,9) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0815 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2432 -DE/DX = 0.0197 ! ! R5 R(2,3) 1.4431 -DE/DX = 0.0003 ! ! R6 R(2,5) 1.0904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3553 -DE/DX = -0.0005 ! ! R8 R(3,6) 1.0902 -DE/DX = -0.0006 ! ! R9 R(3,16) 2.7233 -DE/DX = 0.0034 ! ! R10 R(4,7) 1.0822 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0851 -DE/DX = 0.0 ! ! R12 R(4,14) 2.2 -DE/DX = 0.0194 ! ! R13 R(6,16) 3.0967 -DE/DX = 0.0002 ! ! R14 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0825 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3538 -DE/DX = -0.0003 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0001 ! ! A1 A(2,1,9) 123.2339 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.0774 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.2388 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6204 -DE/DX = 0.0005 ! ! A5 A(1,2,5) 120.9752 -DE/DX = -0.0002 ! ! A6 A(3,2,5) 116.7389 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.5307 -DE/DX = 0.0011 ! ! A8 A(2,3,6) 116.7816 -DE/DX = -0.0006 ! ! A9 A(2,3,16) 101.8112 -DE/DX = -0.0006 ! ! A10 A(4,3,6) 120.9793 -DE/DX = -0.0003 ! ! A11 A(4,3,16) 61.1559 -DE/DX = 0.0032 ! ! A12 A(3,4,7) 121.9303 -DE/DX = 0.0 ! ! A13 A(3,4,8) 123.006 -DE/DX = 0.0 ! ! A14 A(7,4,8) 113.2699 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.1545 -DE/DX = 0.0 ! ! A16 A(12,11,14) 122.3687 -DE/DX = 0.0 ! ! A17 A(13,11,14) 122.1227 -DE/DX = 0.0 ! ! A18 A(11,14,15) 122.1891 -DE/DX = 0.0 ! ! A19 A(11,14,16) 121.9328 -DE/DX = -0.0001 ! ! A20 A(15,14,16) 114.1011 -DE/DX = 0.0001 ! ! A21 A(3,16,14) 80.1463 -DE/DX = 0.0039 ! ! A22 A(6,16,14) 100.4592 -DE/DX = 0.0038 ! ! D1 D(9,1,2,3) 23.8081 -DE/DX = -0.0002 ! ! D2 D(9,1,2,5) -165.8474 -DE/DX = 0.0001 ! ! D3 D(10,1,2,3) -170.8678 -DE/DX = -0.0001 ! ! D4 D(10,1,2,5) -0.5233 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 0.2223 -DE/DX = -0.0012 ! ! D6 D(1,2,3,6) 170.6653 -DE/DX = -0.0002 ! ! D7 D(1,2,3,16) 63.4828 -DE/DX = 0.0022 ! ! D8 D(5,2,3,4) -170.5114 -DE/DX = -0.0014 ! ! D9 D(5,2,3,6) -0.0684 -DE/DX = -0.0004 ! ! D10 D(5,2,3,16) -107.2509 -DE/DX = 0.002 ! ! D11 D(2,3,4,7) 171.4202 -DE/DX = 0.0006 ! ! D12 D(2,3,4,8) -24.867 -DE/DX = 0.0006 ! ! D13 D(6,3,4,7) 1.3755 -DE/DX = -0.0005 ! ! D14 D(6,3,4,8) 165.0883 -DE/DX = -0.0005 ! ! D15 D(16,3,4,7) 85.0756 -DE/DX = -0.0001 ! ! D16 D(16,3,4,8) -111.2117 -DE/DX = -0.0001 ! ! D17 D(2,3,16,14) -59.4205 -DE/DX = 0.0008 ! ! D18 D(4,3,16,14) 60.2338 -DE/DX = 0.0021 ! ! D19 D(12,11,14,15) 1.0811 -DE/DX = 0.0001 ! ! D20 D(12,11,14,16) 164.998 -DE/DX = -0.0001 ! ! D21 D(13,11,14,15) -164.8528 -DE/DX = 0.0002 ! ! D22 D(13,11,14,16) -0.9359 -DE/DX = -0.0001 ! ! D23 D(11,14,16,3) 83.0195 -DE/DX = 0.0008 ! ! D24 D(11,14,16,6) 82.8614 -DE/DX = 0.0 ! ! D25 D(15,14,16,3) -111.8631 -DE/DX = 0.0005 ! ! D26 D(15,14,16,6) -112.0212 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275960 1.836447 0.396999 2 6 0 -0.602985 2.951148 0.768302 3 6 0 0.839164 3.001708 0.761609 4 6 0 1.583927 1.936113 0.378783 5 1 0 -1.126160 3.893314 0.934534 6 1 0 1.297208 3.977877 0.922042 7 1 0 2.654853 2.006491 0.240152 8 1 0 1.225166 0.913515 0.434637 9 1 0 -0.845632 0.841906 0.435668 10 1 0 -2.348739 1.832195 0.259630 11 6 0 -0.492898 1.693140 -1.700217 12 1 0 -1.033330 0.757007 -1.745950 13 1 0 -1.103996 2.566972 -1.886733 14 6 0 0.859683 1.749427 -1.690183 15 1 0 1.474461 0.859726 -1.744730 16 1 0 1.396271 2.670419 -1.883388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354002 0.000000 3 C 2.442238 1.443050 0.000000 4 C 2.861682 2.442254 1.355257 0.000000 5 H 2.131217 1.090423 2.165032 3.388815 0.000000 6 H 3.388596 2.165303 1.090160 2.132167 2.424875 7 H 3.937614 3.432903 2.135205 1.082152 4.282327 8 H 2.666243 2.757791 2.148594 1.085143 3.828554 9 H 1.084338 2.149052 2.758536 2.665199 3.104618 10 H 1.081547 2.135055 3.432561 3.935843 2.489659 11 C 2.243220 2.772776 3.089875 2.948640 3.490515 12 H 2.411698 3.364656 3.851333 3.571388 4.126745 13 H 2.403886 2.729068 3.313395 3.571481 3.117567 14 C 2.987452 3.102850 2.753164 2.200000 3.927972 15 H 3.620194 3.873649 3.357592 2.383254 4.810857 16 H 3.610608 3.332759 2.723257 2.385757 3.974772 6 7 8 9 10 6 H 0.000000 7 H 2.488882 0.000000 8 H 3.103718 1.810090 0.000000 9 H 3.829182 3.694304 2.072036 0.000000 10 H 4.282017 5.006665 3.694238 1.808589 0.000000 11 C 3.911616 3.711004 2.849062 2.326161 2.702681 12 H 4.787858 4.371327 3.143287 2.191323 2.628437 13 H 3.955458 4.355080 3.680716 2.904506 2.587694 14 C 3.461377 2.648567 2.312398 2.872445 3.755342 15 H 4.106818 2.578401 2.194238 3.183911 4.424931 16 H 3.096723 2.556218 2.913628 3.707777 4.395480 11 12 13 14 15 11 C 0.000000 12 H 1.081898 0.000000 13 H 1.082502 1.816806 0.000000 14 C 1.353789 2.138108 2.136129 0.000000 15 H 2.137068 2.509894 3.095689 1.082818 0.000000 16 H 2.134850 3.095641 2.502408 1.083274 1.817677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602022 1.383468 0.512780 2 6 0 1.329734 0.580231 -0.298741 3 6 0 1.160945 -0.852906 -0.293920 4 6 0 0.262629 -1.458006 0.520699 5 1 0 1.952970 0.998170 -1.089896 6 1 0 1.668054 -1.409895 -1.081988 7 1 0 0.032240 -2.511946 0.435948 8 1 0 -0.084310 -1.016666 1.449347 9 1 0 0.150831 1.041952 1.437757 10 1 0 0.615010 2.460648 0.416565 11 6 0 -1.431610 0.827679 -0.253689 12 1 0 -1.808491 1.451400 0.545959 13 1 0 -1.141448 1.373757 -1.142179 14 6 0 -1.571525 -0.518855 -0.249936 15 1 0 -2.084124 -1.043314 0.546732 16 1 0 -1.413905 -1.113774 -1.141401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3281392 3.7420575 2.3887805 ********************************************************************** 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 -- -1.05823 -0.95868 -0.93394 -0.80528 -0.75249 Alpha occ. eigenvalues -- -0.66105 -0.62071 -0.58866 -0.53751 -0.51561 Alpha occ. eigenvalues -- -0.50816 -0.46071 -0.45432 -0.43918 -0.42909 Alpha occ. eigenvalues -- -0.33836 -0.33323 Alpha virt. eigenvalues -- 0.01622 0.03924 0.09157 0.17574 0.19501 Alpha virt. eigenvalues -- 0.20988 0.21571 0.21704 0.21991 0.22142 Alpha virt. eigenvalues -- 0.22893 0.23590 0.23741 0.23859 0.24647 Alpha virt. eigenvalues -- 0.24661 0.24897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862813 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.861703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846943 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861186 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290195 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861567 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854285 0.000000 0.000000 0.000000 14 C 0.000000 4.285904 0.000000 0.000000 15 H 0.000000 0.000000 0.861484 0.000000 16 H 0.000000 0.000000 0.000000 0.854603 Mulliken charges: 1 1 C -0.288125 2 C -0.136531 3 C -0.143195 4 C -0.281464 5 H 0.136727 6 H 0.137187 7 H 0.138297 8 H 0.153057 9 H 0.153270 10 H 0.138814 11 C -0.290195 12 H 0.138433 13 H 0.145715 14 C -0.285904 15 H 0.138516 16 H 0.145397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003959 2 C 0.000196 3 C -0.006008 4 C 0.009890 11 C -0.006047 14 C -0.001990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2871 Y= 0.0032 Z= 0.1260 Tot= 0.3135 N-N= 1.434950903744D+02 E-N=-2.449640794732D+02 KE=-2.102164925653D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H10|JJR115|19-Feb-2018| 0||# opt=(calcfc,modredundant) freq pm6 geom=connectivity integral=gri d=ultrafine||optimisation frozen guess structure ex 1||0,1|C,-1.275960 246,1.8364469396,0.3969986162|C,-0.6029846855,2.951148053,0.7683015101 |C,0.8391641983,3.001707995,0.7616091009|C,1.5839271499,1.9361129658,0 .3787832903|H,-1.1261603015,3.8933136233,0.9345340397|H,1.2972077788,3 .9778767602,0.9220415517|H,2.6548527171,2.0064910893,0.2401520055|H,1. 2251656251,0.9135152233,0.4346368716|H,-0.845632099,0.8419059204,0.435 6683396|H,-2.3487393293,1.8321953754,0.259629813|C,-0.4928977139,1.693 1399236,-1.7002165601|H,-1.0333299618,0.757007484,-1.745949637|H,-1.10 39957129,2.5669716472,-1.8867333552|C,0.859683369,1.7494266514,-1.6901 82785|H,1.4744612576,0.8597259914,-1.7447297775|H,1.396270754,2.670419 4071,-1.8833875738||Version=EM64W-G09RevD.01|State=1-A|HF=0.1070276|RM SD=7.872e-009|RMSF=6.212e-003|Dipole=0.0150322,-0.0934725,-0.0790633|P G=C01 [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 8 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:57:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" ---------------------------------------- optimisation frozen guess structure ex 1 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.275960246,1.8364469396,0.3969986162 C,0,-0.6029846855,2.951148053,0.7683015101 C,0,0.8391641983,3.001707995,0.7616091009 C,0,1.5839271499,1.9361129658,0.3787832903 H,0,-1.1261603015,3.8933136233,0.9345340397 H,0,1.2972077788,3.9778767602,0.9220415517 H,0,2.6548527171,2.0064910893,0.2401520055 H,0,1.2251656251,0.9135152233,0.4346368716 H,0,-0.845632099,0.8419059204,0.4356683396 H,0,-2.3487393293,1.8321953754,0.259629813 C,0,-0.4928977139,1.6931399236,-1.7002165601 H,0,-1.0333299618,0.757007484,-1.745949637 H,0,-1.1039957129,2.5669716472,-1.8867333552 C,0,0.859683369,1.7494266514,-1.690182785 H,0,1.4744612576,0.8597259914,-1.7447297775 H,0,1.396270754,2.6704194071,-1.8833875738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0843 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0815 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2432 frozen, calculate D2E/DX2 analyt! ! R5 R(2,3) 1.4431 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3553 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.7233 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0822 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(4,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(6,16) 3.0967 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3538 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.2339 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 122.0774 calculate D2E/DX2 analytically ! ! A3 A(9,1,10) 113.2388 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6204 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.9752 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 116.7389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5307 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 116.7816 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 101.8112 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 120.9793 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 61.1559 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 121.9303 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 123.006 calculate D2E/DX2 analytically ! ! A14 A(7,4,8) 113.2699 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 114.1545 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 122.3687 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 122.1227 calculate D2E/DX2 analytically ! ! A18 A(11,14,15) 122.1891 calculate D2E/DX2 analytically ! ! A19 A(11,14,16) 121.9328 calculate D2E/DX2 analytically ! ! A20 A(15,14,16) 114.1011 calculate D2E/DX2 analytically ! ! A21 A(3,16,14) 80.1463 calculate D2E/DX2 analytically ! ! A22 A(6,16,14) 100.4592 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 23.8081 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,5) -165.8474 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -170.8678 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -0.5233 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.2223 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 170.6653 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,16) 63.4828 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) -170.5114 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,6) -0.0684 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,16) -107.2509 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,7) 171.4202 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) -24.867 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,7) 1.3755 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,8) 165.0883 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,7) 85.0756 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -111.2117 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,14) -59.4205 calculate D2E/DX2 analytically ! ! D18 D(4,3,16,14) 60.2338 calculate D2E/DX2 analytically ! ! D19 D(12,11,14,15) 1.0811 calculate D2E/DX2 analytically ! ! D20 D(12,11,14,16) 164.998 calculate D2E/DX2 analytically ! ! D21 D(13,11,14,15) -164.8528 calculate D2E/DX2 analytically ! ! D22 D(13,11,14,16) -0.9359 calculate D2E/DX2 analytically ! ! D23 D(11,14,16,3) 83.0195 calculate D2E/DX2 analytically ! ! D24 D(11,14,16,6) 82.8614 calculate D2E/DX2 analytically ! ! D25 D(15,14,16,3) -111.8631 calculate D2E/DX2 analytically ! ! D26 D(15,14,16,6) -112.0212 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275960 1.836447 0.396999 2 6 0 -0.602985 2.951148 0.768302 3 6 0 0.839164 3.001708 0.761609 4 6 0 1.583927 1.936113 0.378783 5 1 0 -1.126160 3.893314 0.934534 6 1 0 1.297208 3.977877 0.922042 7 1 0 2.654853 2.006491 0.240152 8 1 0 1.225166 0.913515 0.434637 9 1 0 -0.845632 0.841906 0.435668 10 1 0 -2.348739 1.832195 0.259630 11 6 0 -0.492898 1.693140 -1.700217 12 1 0 -1.033330 0.757007 -1.745950 13 1 0 -1.103996 2.566972 -1.886733 14 6 0 0.859683 1.749427 -1.690183 15 1 0 1.474461 0.859726 -1.744730 16 1 0 1.396271 2.670419 -1.883388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354002 0.000000 3 C 2.442238 1.443050 0.000000 4 C 2.861682 2.442254 1.355257 0.000000 5 H 2.131217 1.090423 2.165032 3.388815 0.000000 6 H 3.388596 2.165303 1.090160 2.132167 2.424875 7 H 3.937614 3.432903 2.135205 1.082152 4.282327 8 H 2.666243 2.757791 2.148594 1.085143 3.828554 9 H 1.084338 2.149052 2.758536 2.665199 3.104618 10 H 1.081547 2.135055 3.432561 3.935843 2.489659 11 C 2.243220 2.772776 3.089875 2.948640 3.490515 12 H 2.411698 3.364656 3.851333 3.571388 4.126745 13 H 2.403886 2.729068 3.313395 3.571481 3.117567 14 C 2.987452 3.102850 2.753164 2.200000 3.927972 15 H 3.620194 3.873649 3.357592 2.383254 4.810857 16 H 3.610608 3.332759 2.723257 2.385757 3.974772 6 7 8 9 10 6 H 0.000000 7 H 2.488882 0.000000 8 H 3.103718 1.810090 0.000000 9 H 3.829182 3.694304 2.072036 0.000000 10 H 4.282017 5.006665 3.694238 1.808589 0.000000 11 C 3.911616 3.711004 2.849062 2.326161 2.702681 12 H 4.787858 4.371327 3.143287 2.191323 2.628437 13 H 3.955458 4.355080 3.680716 2.904506 2.587694 14 C 3.461377 2.648567 2.312398 2.872445 3.755342 15 H 4.106818 2.578401 2.194238 3.183911 4.424931 16 H 3.096723 2.556218 2.913628 3.707777 4.395480 11 12 13 14 15 11 C 0.000000 12 H 1.081898 0.000000 13 H 1.082502 1.816806 0.000000 14 C 1.353789 2.138108 2.136129 0.000000 15 H 2.137068 2.509894 3.095689 1.082818 0.000000 16 H 2.134850 3.095641 2.502408 1.083274 1.817677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602022 1.383468 0.512780 2 6 0 1.329734 0.580231 -0.298741 3 6 0 1.160945 -0.852906 -0.293920 4 6 0 0.262629 -1.458006 0.520699 5 1 0 1.952970 0.998170 -1.089896 6 1 0 1.668054 -1.409895 -1.081988 7 1 0 0.032240 -2.511946 0.435948 8 1 0 -0.084310 -1.016666 1.449347 9 1 0 0.150831 1.041952 1.437757 10 1 0 0.615010 2.460648 0.416565 11 6 0 -1.431610 0.827679 -0.253689 12 1 0 -1.808491 1.451400 0.545959 13 1 0 -1.141448 1.373757 -1.142179 14 6 0 -1.571525 -0.518855 -0.249936 15 1 0 -2.084124 -1.043314 0.546732 16 1 0 -1.413905 -1.113774 -1.141401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3281392 3.7420575 2.3887805 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4950903744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 1\TRYING ALL AGAIN\optimisation frozen guess structure ex 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107027589497 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0051 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=3.33D-01 Max=2.93D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.06D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.04D-03 Max=4.43D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.10D-03 Max=7.41D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.35D-04 Max=6.92D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.27D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.10D-06 Max=5.21D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=9.89D-07 Max=8.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.49D-07 Max=7.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-08 Max=9.57D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.08D-09 Max=1.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.80 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 -- -1.05823 -0.95868 -0.93394 -0.80528 -0.75249 Alpha occ. eigenvalues -- -0.66105 -0.62071 -0.58866 -0.53751 -0.51561 Alpha occ. eigenvalues -- -0.50816 -0.46071 -0.45432 -0.43918 -0.42909 Alpha occ. eigenvalues -- -0.33836 -0.33323 Alpha virt. eigenvalues -- 0.01622 0.03924 0.09157 0.17574 0.19501 Alpha virt. eigenvalues -- 0.20988 0.21571 0.21704 0.21991 0.22142 Alpha virt. eigenvalues -- 0.22893 0.23590 0.23741 0.23859 0.24647 Alpha virt. eigenvalues -- 0.24661 0.24897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136531 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863273 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862813 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.861703 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846943 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846730 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861186 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290195 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861567 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854285 0.000000 0.000000 0.000000 14 C 0.000000 4.285904 0.000000 0.000000 15 H 0.000000 0.000000 0.861484 0.000000 16 H 0.000000 0.000000 0.000000 0.854603 Mulliken charges: 1 1 C -0.288125 2 C -0.136531 3 C -0.143195 4 C -0.281464 5 H 0.136727 6 H 0.137187 7 H 0.138297 8 H 0.153057 9 H 0.153270 10 H 0.138814 11 C -0.290195 12 H 0.138433 13 H 0.145715 14 C -0.285904 15 H 0.138516 16 H 0.145397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003959 2 C 0.000196 3 C -0.006007 4 C 0.009890 11 C -0.006047 14 C -0.001990 APT charges: 1 1 C -0.294570 2 C -0.164718 3 C -0.184929 4 C -0.279708 5 H 0.152041 6 H 0.154353 7 H 0.171844 8 H 0.136002 9 H 0.137659 10 H 0.171561 11 C -0.304254 12 H 0.156662 13 H 0.144336 14 C -0.296499 15 H 0.156553 16 H 0.143666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014651 2 C -0.012677 3 C -0.030577 4 C 0.028137 11 C -0.003256 14 C 0.003721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2871 Y= 0.0032 Z= 0.1260 Tot= 0.3135 N-N= 1.434950903744D+02 E-N=-2.449640794696D+02 KE=-2.102164925851D+01 Exact polarizability: 49.232 1.854 66.363 -12.767 1.544 33.793 Approx polarizability: 38.158 1.767 56.259 -12.875 1.518 26.165 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 --- -316.8679 -98.1503 -90.0968 -46.4475 -0.0190 -0.0084 Low frequencies --- 0.0415 99.2538 207.9493 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.2839932 4.1407768 3.9804401 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 -- -316.8633 92.3508 206.1922 Red. masses -- 7.2445 2.0383 3.8715 Frc consts -- 0.4286 0.0102 0.0970 IR Inten -- 9.5441 0.2230 0.8955 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.11 0.05 0.03 -0.07 0.21 0.12 0.05 2 6 0.02 0.06 0.01 0.01 -0.02 -0.05 0.13 0.06 0.06 3 6 0.01 -0.06 0.01 -0.01 -0.02 0.05 -0.11 0.09 -0.06 4 6 0.31 -0.16 0.12 -0.04 0.04 0.07 -0.18 0.16 -0.06 5 1 0.01 -0.04 -0.06 -0.02 -0.08 -0.10 0.27 0.01 0.14 6 1 0.01 0.05 -0.07 0.00 -0.08 0.10 -0.25 0.07 -0.13 7 1 0.34 -0.17 0.17 -0.04 0.04 0.14 -0.27 0.18 -0.08 8 1 -0.11 -0.02 -0.12 -0.06 0.11 0.03 -0.01 0.15 0.02 9 1 -0.10 0.06 -0.12 0.08 0.09 -0.03 0.03 0.15 -0.03 10 1 0.39 0.09 0.17 0.05 0.03 -0.14 0.32 0.12 0.08 11 6 -0.36 -0.02 -0.12 -0.06 -0.01 0.18 0.03 -0.21 -0.01 12 1 -0.04 0.03 -0.01 -0.09 -0.27 0.36 0.13 -0.16 -0.01 13 1 -0.01 0.03 0.02 -0.13 0.26 0.32 0.15 -0.26 0.00 14 6 -0.36 0.09 -0.13 0.06 -0.02 -0.18 -0.08 -0.20 0.02 15 1 -0.03 -0.03 -0.01 0.02 -0.28 -0.37 -0.17 -0.13 0.01 16 1 -0.01 -0.03 0.02 0.19 0.22 -0.32 -0.21 -0.22 0.00 4 5 6 A A A Frequencies -- 236.6451 322.4607 335.6708 Red. masses -- 2.8934 2.7018 1.8796 Frc consts -- 0.0955 0.1655 0.1248 IR Inten -- 0.7264 0.8587 0.6921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.17 0.04 0.23 -0.03 0.05 -0.01 0.06 2 6 -0.17 0.02 -0.09 -0.12 0.02 0.05 -0.09 0.03 -0.10 3 6 -0.16 0.02 -0.09 -0.10 0.01 0.06 0.12 0.00 0.10 4 6 0.05 0.04 0.16 -0.02 -0.23 -0.04 -0.05 0.03 -0.06 5 1 -0.37 0.07 -0.23 -0.17 -0.09 -0.07 -0.39 0.04 -0.32 6 1 -0.36 0.01 -0.20 -0.08 0.12 -0.02 0.41 -0.07 0.34 7 1 0.06 0.03 0.32 0.09 -0.24 -0.28 0.06 0.01 -0.02 8 1 0.17 0.13 0.17 -0.09 -0.47 0.04 -0.29 0.08 -0.17 9 1 0.16 -0.16 0.18 0.06 0.48 0.06 0.30 -0.04 0.17 10 1 0.06 -0.04 0.32 0.14 0.21 -0.28 -0.09 -0.01 0.03 11 6 0.11 -0.02 -0.09 0.10 -0.01 0.01 0.09 -0.04 0.02 12 1 0.09 -0.01 -0.10 0.13 -0.02 0.03 0.18 0.00 0.03 13 1 0.15 -0.02 -0.07 0.06 -0.02 -0.01 0.15 -0.07 0.01 14 6 0.10 -0.01 -0.09 0.07 -0.01 0.00 -0.12 -0.01 -0.02 15 1 0.08 -0.01 -0.10 0.09 0.00 0.02 -0.18 0.03 -0.03 16 1 0.14 -0.02 -0.07 0.02 0.00 -0.01 -0.17 -0.04 -0.01 7 8 9 A A A Frequencies -- 465.2587 572.3809 577.2991 Red. masses -- 3.4339 1.0675 2.3431 Frc consts -- 0.4379 0.2061 0.4601 IR Inten -- 4.9010 1.1263 1.4557 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.09 -0.01 0.00 0.02 -0.02 0.09 0.05 2 6 -0.05 -0.01 -0.05 0.00 -0.01 0.03 -0.13 -0.11 0.14 3 6 0.04 -0.02 0.05 0.02 -0.01 0.01 0.10 -0.14 -0.14 4 6 -0.14 0.03 -0.10 0.00 0.02 0.01 0.04 0.08 -0.06 5 1 -0.22 -0.04 -0.20 -0.04 0.00 0.00 -0.17 -0.03 0.12 6 1 0.21 -0.08 0.20 -0.02 0.00 -0.02 0.18 -0.07 -0.11 7 1 -0.15 0.03 -0.15 -0.06 0.03 0.00 -0.15 0.11 0.29 8 1 -0.11 -0.02 -0.05 0.07 0.03 0.03 0.18 0.45 -0.16 9 1 0.11 -0.02 0.06 0.05 0.03 0.05 -0.10 0.48 0.14 10 1 0.19 0.00 0.14 -0.05 -0.01 -0.04 0.20 0.07 -0.27 11 6 -0.25 0.04 -0.10 0.00 0.00 -0.04 0.00 0.00 0.01 12 1 -0.33 0.05 -0.16 0.44 -0.07 0.23 -0.07 0.01 -0.03 13 1 -0.32 0.03 -0.12 -0.48 0.07 -0.14 0.08 -0.01 0.03 14 6 0.25 -0.02 0.10 0.00 0.00 -0.04 0.00 0.00 0.01 15 1 0.30 -0.02 0.15 0.43 -0.02 0.22 -0.07 0.00 -0.04 16 1 0.31 -0.04 0.11 -0.46 0.03 -0.13 0.06 -0.01 0.02 10 11 12 A A A Frequencies -- 652.0456 769.0149 844.4255 Red. masses -- 1.1264 1.2466 1.0462 Frc consts -- 0.2822 0.4344 0.4395 IR Inten -- 24.3260 0.3380 13.0055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 2 6 0.05 -0.01 0.04 -0.08 0.00 -0.05 0.00 0.00 0.00 3 6 0.04 0.00 0.03 0.08 -0.02 0.06 0.00 0.00 0.00 4 6 0.01 0.02 0.01 0.02 0.02 0.02 0.00 0.00 0.00 5 1 -0.27 0.00 -0.22 0.00 -0.01 0.01 -0.03 0.00 -0.02 6 1 -0.27 0.07 -0.23 -0.05 0.00 -0.05 -0.02 0.00 -0.02 7 1 -0.31 0.11 -0.27 -0.42 0.14 -0.36 0.00 0.00 0.00 8 1 0.28 -0.13 0.18 0.34 -0.16 0.22 -0.01 0.00 -0.01 9 1 0.34 0.08 0.20 -0.35 -0.06 -0.20 -0.01 0.01 0.00 10 1 -0.37 -0.04 -0.31 0.41 0.04 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.02 0.00 -0.04 12 1 -0.10 0.02 -0.06 0.02 -0.01 0.02 -0.21 -0.40 0.21 13 1 0.06 -0.02 0.00 0.05 0.01 0.03 0.02 0.42 0.26 14 6 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 15 1 -0.09 0.00 -0.06 -0.03 0.00 -0.02 -0.09 0.44 0.22 16 1 0.06 0.01 0.00 -0.04 0.02 -0.03 -0.09 -0.41 0.26 13 14 15 A A A Frequencies -- 911.5881 943.3598 945.4711 Red. masses -- 1.3346 1.2063 1.0388 Frc consts -- 0.6534 0.6325 0.5471 IR Inten -- 3.3922 29.2772 0.4374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.02 0.02 -0.01 0.04 0.00 0.00 0.00 2 6 0.00 -0.06 0.00 -0.06 -0.01 -0.05 -0.02 0.00 -0.01 3 6 0.01 0.06 0.00 -0.05 0.02 -0.05 0.01 0.00 0.00 4 6 0.01 0.10 0.02 0.03 0.01 0.04 0.01 0.00 0.00 5 1 -0.11 0.06 -0.03 0.43 0.03 0.36 0.10 0.01 0.10 6 1 -0.11 -0.03 -0.02 0.42 -0.13 0.36 -0.04 0.01 -0.04 7 1 0.48 -0.01 -0.26 -0.15 0.06 -0.23 -0.02 0.01 -0.04 8 1 -0.20 -0.33 0.10 0.21 -0.15 0.17 -0.04 -0.02 -0.01 9 1 -0.11 0.37 0.10 0.23 0.10 0.16 0.07 -0.01 0.03 10 1 0.46 -0.10 -0.28 -0.15 -0.03 -0.22 -0.01 0.00 0.01 11 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 12 1 -0.06 0.01 -0.03 -0.07 -0.02 -0.02 0.44 -0.05 0.23 13 1 -0.08 0.01 -0.03 0.04 0.01 0.02 -0.43 0.05 -0.13 14 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 15 1 -0.07 0.00 -0.03 0.02 0.02 0.02 -0.47 0.07 -0.23 16 1 -0.07 0.01 -0.02 -0.05 -0.01 -0.01 0.45 -0.07 0.15 16 17 18 A A A Frequencies -- 981.8915 1012.5488 1043.3970 Red. masses -- 1.4568 1.0844 1.5484 Frc consts -- 0.8275 0.6550 0.9932 IR Inten -- 0.1301 6.4910 12.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.03 0.03 -0.03 -0.01 0.11 -0.05 2 6 -0.11 -0.01 -0.08 0.02 -0.02 0.01 -0.02 -0.06 0.08 3 6 0.11 -0.03 0.08 0.02 0.01 0.01 0.00 -0.07 -0.08 4 6 -0.03 0.02 -0.03 -0.03 -0.03 -0.02 0.04 0.10 0.05 5 1 0.49 -0.04 0.39 0.03 -0.05 0.00 -0.04 -0.22 -0.04 6 1 -0.48 0.08 -0.39 0.05 0.05 0.01 -0.02 -0.23 0.04 7 1 0.20 -0.04 0.08 0.21 -0.09 0.26 0.22 0.06 -0.42 8 1 -0.15 0.00 -0.06 0.38 -0.04 0.15 -0.35 -0.25 0.03 9 1 0.16 -0.03 0.07 0.39 -0.05 0.16 0.28 -0.33 -0.02 10 1 -0.18 0.01 -0.06 0.25 0.05 0.27 -0.18 0.11 0.43 11 6 -0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.00 12 1 -0.07 0.02 -0.04 -0.29 0.01 -0.13 -0.04 0.00 -0.02 13 1 0.09 -0.02 0.02 -0.29 0.03 -0.09 0.01 -0.01 0.00 14 6 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 15 1 0.06 0.00 0.04 -0.28 0.05 -0.14 0.05 -0.01 0.03 16 1 -0.11 0.01 -0.03 -0.28 0.04 -0.09 0.00 -0.02 0.01 19 20 21 A A A Frequencies -- 1050.5172 1087.5139 1099.1613 Red. masses -- 1.1846 1.3130 1.2168 Frc consts -- 0.7702 0.9149 0.8662 IR Inten -- 5.9113 28.8913 166.2546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.08 0.03 0.05 -0.03 0.00 -0.03 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.02 3 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 0.02 4 6 0.03 -0.02 0.01 -0.04 0.03 -0.02 -0.07 0.03 -0.05 5 1 0.07 0.03 0.04 -0.05 -0.05 -0.06 0.01 -0.08 0.00 6 1 -0.06 0.04 -0.04 0.02 -0.09 0.04 0.04 0.03 0.03 7 1 -0.29 0.07 -0.10 0.22 -0.04 0.04 0.29 -0.07 0.15 8 1 -0.26 0.16 -0.18 0.20 -0.14 0.14 0.39 -0.11 0.19 9 1 0.26 0.10 0.17 -0.44 -0.09 -0.24 0.16 -0.03 0.06 10 1 0.28 0.00 0.08 -0.38 0.01 -0.13 0.09 0.00 0.08 11 6 0.07 -0.01 0.04 0.10 0.00 0.03 -0.02 0.00 -0.02 12 1 -0.33 0.02 -0.17 -0.34 -0.03 -0.15 0.24 -0.02 0.12 13 1 -0.36 -0.03 -0.12 -0.46 0.04 -0.12 0.26 0.02 0.09 14 6 -0.07 0.01 -0.03 -0.06 0.01 -0.01 -0.08 0.02 -0.03 15 1 0.32 -0.05 0.18 0.07 -0.04 0.03 0.40 -0.10 0.19 16 1 0.34 -0.10 0.12 0.16 0.01 0.03 0.49 -0.09 0.14 22 23 24 A A A Frequencies -- 1132.0638 1161.5378 1255.8033 Red. masses -- 1.5393 1.4264 1.1411 Frc consts -- 1.1623 1.1339 1.0603 IR Inten -- 0.3607 3.5106 0.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.03 0.02 0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.07 0.09 -0.05 -0.01 -0.04 0.02 3 6 0.00 0.00 0.00 0.05 -0.11 -0.05 0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 -0.05 -0.02 0.02 -0.04 0.01 0.05 5 1 -0.02 0.00 -0.01 -0.09 0.62 0.12 -0.17 0.59 0.21 6 1 0.02 0.00 0.01 -0.23 -0.58 0.13 0.30 0.54 -0.22 7 1 0.03 -0.01 0.02 0.00 -0.06 0.11 -0.03 0.00 0.07 8 1 0.06 -0.04 0.04 -0.04 -0.22 0.10 -0.13 -0.19 0.10 9 1 -0.06 -0.02 -0.04 0.01 0.22 0.10 0.08 -0.21 -0.10 10 1 -0.02 0.00 -0.02 0.01 0.06 0.11 0.03 -0.01 -0.07 11 6 -0.06 0.01 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.18 0.43 -0.14 0.02 0.00 0.01 -0.02 0.00 -0.02 13 1 -0.04 -0.43 -0.18 0.02 -0.01 0.00 -0.01 0.01 0.01 14 6 0.05 -0.01 -0.15 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.08 0.47 0.14 0.03 0.00 0.02 0.03 0.00 0.02 16 1 -0.03 -0.44 0.18 0.03 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1297.9775 1317.5934 1329.1829 Red. masses -- 1.2289 1.0196 1.1076 Frc consts -- 1.2199 1.0429 1.1529 IR Inten -- 2.1373 0.1990 1.4435 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.00 0.01 0.02 -0.02 -0.02 2 6 -0.04 -0.07 0.04 0.01 0.01 -0.01 0.01 -0.02 -0.02 3 6 -0.02 0.08 0.04 0.00 -0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.03 -0.03 0.00 0.00 0.01 -0.02 -0.01 0.02 5 1 -0.16 0.40 0.18 0.02 -0.04 -0.02 -0.02 0.13 0.03 6 1 -0.24 -0.34 0.18 0.03 0.03 -0.02 0.05 0.12 -0.03 7 1 0.12 -0.01 -0.24 -0.02 0.00 0.00 0.18 -0.03 -0.28 8 1 0.19 0.38 -0.14 -0.02 -0.03 0.01 0.13 0.29 -0.06 9 1 0.10 -0.42 -0.14 -0.02 0.03 0.01 -0.06 0.31 0.06 10 1 0.12 -0.02 -0.23 -0.02 0.00 0.00 -0.18 0.01 0.28 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.05 0.00 12 1 0.01 0.05 -0.03 0.13 0.40 -0.23 -0.10 -0.28 0.21 13 1 -0.01 0.05 0.03 -0.05 0.42 0.23 0.06 -0.32 -0.21 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.05 0.00 15 1 -0.01 -0.04 -0.03 0.05 -0.44 -0.25 0.03 -0.27 -0.19 16 1 -0.02 -0.05 0.03 -0.15 -0.43 0.25 -0.12 -0.27 0.19 28 29 30 A A A Frequencies -- 1331.1815 1365.8345 1589.1826 Red. masses -- 1.0990 1.6959 6.8669 Frc consts -- 1.1474 1.8640 10.2178 IR Inten -- 27.9655 21.7267 0.5703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.06 0.03 0.07 -0.06 0.15 0.15 2 6 -0.01 0.02 0.02 0.04 0.14 -0.02 0.10 -0.20 -0.12 3 6 0.02 0.02 -0.02 0.00 -0.14 -0.02 0.16 0.18 -0.14 4 6 0.02 0.01 -0.03 -0.07 -0.01 0.07 -0.10 -0.14 0.16 5 1 0.01 -0.11 -0.03 0.09 -0.19 -0.12 0.04 -0.05 -0.13 6 1 -0.04 -0.11 0.03 0.13 0.16 -0.12 0.04 0.02 -0.13 7 1 -0.20 0.04 0.30 0.32 -0.08 -0.43 -0.10 -0.10 -0.05 8 1 -0.13 -0.31 0.07 0.13 0.31 -0.02 -0.18 0.15 -0.01 9 1 0.06 -0.33 -0.07 0.06 -0.34 -0.02 -0.20 -0.10 -0.01 10 1 0.20 -0.01 -0.30 0.33 0.00 -0.43 -0.06 0.11 -0.04 11 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.38 -0.02 12 1 -0.10 -0.27 0.20 -0.01 -0.02 0.01 0.06 0.03 0.26 13 1 0.06 -0.29 -0.19 0.00 -0.02 -0.01 0.21 0.01 -0.15 14 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.09 -0.37 -0.02 15 1 0.04 -0.27 -0.19 -0.01 0.02 0.01 0.06 -0.05 0.27 16 1 -0.11 -0.25 0.18 0.00 0.01 -0.01 0.21 -0.05 -0.15 31 32 33 A A A Frequencies -- 1681.4137 1699.3088 2706.3670 Red. masses -- 8.6355 7.8221 1.0854 Frc consts -- 14.3842 13.3082 4.6841 IR Inten -- 2.0346 0.0749 0.6113 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.15 -0.14 0.20 -0.24 -0.24 0.00 0.01 -0.01 2 6 -0.11 0.26 0.13 -0.23 0.28 0.27 0.00 0.00 0.00 3 6 -0.21 -0.26 0.17 0.25 0.17 -0.24 0.00 0.00 0.00 4 6 0.19 0.15 -0.18 -0.22 -0.16 0.21 0.00 0.01 0.01 5 1 -0.06 0.06 0.12 -0.02 -0.32 0.05 0.01 0.01 -0.02 6 1 -0.06 0.01 0.12 -0.07 -0.32 -0.02 -0.02 0.02 0.03 7 1 0.03 0.13 0.00 -0.01 -0.17 -0.07 -0.02 -0.09 0.00 8 1 0.08 -0.14 -0.08 -0.08 0.14 0.11 0.05 -0.06 -0.13 9 1 0.09 0.09 -0.06 0.13 0.14 -0.13 -0.04 -0.02 0.07 10 1 0.00 -0.11 -0.01 -0.03 -0.19 0.07 0.00 -0.05 0.00 11 6 0.04 0.39 0.00 0.01 0.02 0.00 -0.02 0.00 0.05 12 1 -0.08 0.05 0.19 -0.03 -0.01 0.00 0.16 -0.30 -0.34 13 1 0.09 0.03 -0.19 0.01 0.00 -0.02 0.12 0.26 -0.37 14 6 -0.04 -0.39 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.06 15 1 -0.09 -0.02 0.19 0.02 -0.02 0.02 -0.24 -0.27 0.36 16 1 0.09 -0.05 -0.19 0.00 -0.01 0.00 -0.06 0.29 0.39 34 35 36 A A A Frequencies -- 2710.6332 2713.0035 2738.9737 Red. masses -- 1.0886 1.0876 1.1064 Frc consts -- 4.7127 4.7164 4.8903 IR Inten -- 18.7402 17.5486 81.1832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.02 0.05 -0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.05 -0.05 0.00 0.03 0.03 0.00 0.00 0.00 5 1 0.07 0.05 -0.09 0.15 0.10 -0.19 0.02 0.01 -0.02 6 1 0.11 -0.12 -0.16 -0.08 0.08 0.12 0.02 -0.02 -0.03 7 1 0.12 0.44 0.01 -0.07 -0.26 -0.01 0.01 0.05 0.00 8 1 -0.23 0.24 0.59 0.13 -0.14 -0.32 0.00 0.00 0.01 9 1 -0.18 -0.10 0.36 -0.28 -0.17 0.57 -0.01 0.00 0.02 10 1 0.01 -0.27 0.01 0.01 -0.47 0.01 0.00 -0.04 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 -0.06 -0.07 -0.03 0.05 0.05 -0.17 0.32 0.37 13 1 0.02 0.04 -0.05 -0.02 -0.05 0.07 -0.13 -0.28 0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 0.01 0.05 0.06 -0.07 -0.23 -0.27 0.35 16 1 0.00 0.02 0.03 0.01 -0.06 -0.08 -0.06 0.28 0.37 37 38 39 A A A Frequencies -- 2751.3087 2760.7820 2766.8758 Red. masses -- 1.0747 1.0784 1.0505 Frc consts -- 4.7929 4.8429 4.7384 IR Inten -- 42.8543 140.7323 36.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 2 6 0.03 0.02 -0.04 -0.03 -0.01 0.04 0.01 0.00 -0.01 3 6 -0.02 0.03 0.03 -0.03 0.02 0.04 0.01 0.00 -0.01 4 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.02 -0.02 5 1 -0.39 -0.26 0.49 0.37 0.25 -0.47 -0.08 -0.05 0.10 6 1 0.31 -0.33 -0.47 0.32 -0.34 -0.48 -0.08 0.09 0.12 7 1 -0.04 -0.15 -0.01 -0.04 -0.14 -0.01 -0.10 -0.44 -0.04 8 1 0.05 -0.05 -0.12 0.04 -0.04 -0.10 -0.11 0.15 0.30 9 1 -0.06 -0.04 0.13 0.05 0.03 -0.11 -0.02 -0.02 0.05 10 1 0.00 -0.16 0.01 0.00 0.14 -0.01 0.00 0.05 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 12 1 0.01 -0.01 -0.01 0.04 -0.07 -0.09 0.09 -0.15 -0.20 13 1 -0.01 -0.02 0.03 -0.03 -0.05 0.08 -0.08 -0.15 0.25 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 15 1 -0.01 -0.01 0.01 0.06 0.07 -0.10 0.21 0.21 -0.33 16 1 0.00 -0.02 -0.02 -0.02 0.06 0.10 -0.07 0.27 0.41 40 41 42 A A A Frequencies -- 2768.7904 2776.3824 2778.9415 Red. masses -- 1.0526 1.0524 1.0535 Frc consts -- 4.7545 4.7797 4.7936 IR Inten -- 47.5229 42.6313 153.8617 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.01 0.03 0.02 0.01 -0.02 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.02 -0.02 -0.03 0.02 -0.01 0.00 0.00 5 1 -0.05 -0.03 0.07 -0.03 -0.02 0.03 -0.02 -0.01 0.02 6 1 -0.02 0.02 0.03 -0.01 0.02 0.02 0.03 -0.03 -0.04 7 1 0.09 0.40 0.03 0.11 0.50 0.04 0.02 0.08 0.01 8 1 0.09 -0.12 -0.25 0.11 -0.15 -0.30 0.03 -0.03 -0.07 9 1 -0.18 -0.14 0.36 0.13 0.10 -0.27 -0.10 -0.08 0.21 10 1 0.00 0.56 -0.05 0.00 -0.47 0.04 0.00 0.32 -0.03 11 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 12 1 0.11 -0.19 -0.24 0.04 -0.05 -0.07 -0.18 0.30 0.39 13 1 -0.10 -0.18 0.30 -0.02 -0.04 0.07 0.14 0.27 -0.44 14 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 15 1 0.02 0.01 -0.02 0.18 0.18 -0.27 0.16 0.17 -0.26 16 1 0.00 0.01 0.02 -0.05 0.19 0.30 -0.05 0.20 0.30 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 416.97855 482.28581 755.50734 X 0.99855 0.04528 -0.02916 Y -0.04519 0.99897 0.00380 Z 0.02931 -0.00248 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20772 0.17959 0.11464 Rotational constants (GHZ): 4.32814 3.74206 2.38878 1 imaginary frequencies ignored. Zero-point vibrational energy 339633.8 (Joules/Mol) 81.17442 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.87 296.66 340.48 463.95 482.95 (Kelvin) 669.40 823.53 830.60 938.15 1106.44 1214.94 1311.57 1357.28 1360.32 1412.72 1456.83 1501.21 1511.46 1564.69 1581.45 1628.79 1671.19 1806.82 1867.50 1895.72 1912.40 1915.27 1965.13 2286.48 2419.18 2444.92 3893.85 3899.99 3903.40 3940.77 3958.51 3972.14 3980.91 3983.67 3994.59 3998.27 Zero-point correction= 0.129360 (Hartree/Particle) Thermal correction to Energy= 0.136099 Thermal correction to Enthalpy= 0.137043 Thermal correction to Gibbs Free Energy= 0.099351 Sum of electronic and zero-point Energies= 0.236387 Sum of electronic and thermal Energies= 0.243127 Sum of electronic and thermal Enthalpies= 0.244071 Sum of electronic and thermal Free Energies= 0.206379 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.404 25.299 79.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.521 Vibrational 83.626 19.338 13.679 Vibration 1 0.602 1.955 3.610 Vibration 2 0.641 1.831 2.077 Vibration 3 0.656 1.785 1.828 Vibration 4 0.707 1.630 1.298 Vibration 5 0.717 1.604 1.233 Vibration 6 0.823 1.327 0.751 Vibration 7 0.929 1.091 0.500 Vibration 8 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.200289D-45 -45.698342 -105.224321 Total V=0 0.635108D+14 13.802847 31.782231 Vib (Bot) 0.491118D-58 -58.308814 -134.261007 Vib (Bot) 1 0.222543D+01 0.347413 0.799949 Vib (Bot) 2 0.964716D+00 -0.015601 -0.035922 Vib (Bot) 3 0.829845D+00 -0.081003 -0.186516 Vib (Bot) 4 0.582103D+00 -0.235000 -0.541108 Vib (Bot) 5 0.554683D+00 -0.255955 -0.589359 Vib (Bot) 6 0.363983D+00 -0.438919 -1.010648 Vib (Bot) 7 0.268254D+00 -0.571454 -1.315822 Vib (Bot) 8 0.264671D+00 -0.577294 -1.329269 Vib (V=0) 0.155731D+02 1.192375 2.745545 Vib (V=0) 1 0.278090D+01 0.444186 1.022776 Vib (V=0) 2 0.158659D+01 0.200465 0.461587 Vib (V=0) 3 0.146884D+01 0.166973 0.384470 Vib (V=0) 4 0.126736D+01 0.102901 0.236937 Vib (V=0) 5 0.124678D+01 0.095788 0.220560 Vib (V=0) 6 0.111845D+01 0.048618 0.111946 Vib (V=0) 7 0.106742D+01 0.028333 0.065240 Vib (V=0) 8 0.106573D+01 0.027647 0.063660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139532D+06 5.144675 11.846052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007122545 0.001308290 0.019000985 2 6 -0.000036430 -0.000024067 -0.000009114 3 6 0.000022022 0.000020520 -0.000034339 4 6 0.007475665 0.001892191 0.021289804 5 1 -0.000006775 0.000000636 -0.000000285 6 1 0.000004405 0.000004660 0.000022911 7 1 -0.000003653 -0.000005932 -0.000002645 8 1 0.000009517 -0.000002344 0.000016412 9 1 0.000036698 0.000014139 -0.000034806 10 1 -0.000000356 0.000006090 -0.000009159 11 6 0.007155942 -0.001298308 -0.018897377 12 1 0.000002827 0.000004090 -0.000003130 13 1 0.000006327 -0.000013038 -0.000021011 14 6 -0.007541442 -0.001919979 -0.021340516 15 1 -0.000015017 -0.000003705 0.000012531 16 1 0.000012815 0.000016757 0.000009739 ------------------------------------------------------------------- Cartesian Forces: Max 0.021340516 RMS 0.006211871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019688679 RMS 0.003562511 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00389 0.00608 0.01394 0.01783 0.02148 Eigenvalues --- 0.02279 0.02396 0.02786 0.03695 0.04105 Eigenvalues --- 0.04826 0.05632 0.07062 0.07511 0.08928 Eigenvalues --- 0.08984 0.09300 0.09392 0.09966 0.10579 Eigenvalues --- 0.10959 0.11108 0.11238 0.12048 0.18011 Eigenvalues --- 0.22727 0.25537 0.26606 0.26635 0.26689 Eigenvalues --- 0.27574 0.27746 0.27780 0.27951 0.29404 Eigenvalues --- 0.32492 0.43792 0.69518 0.70970 0.74816 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 52.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030148 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 -0.00010 0.00000 -0.00005 -0.00005 2.55864 R2 2.04910 0.00000 0.00000 0.00005 0.00005 2.04915 R3 2.04383 0.00000 0.00000 -0.00004 -0.00004 2.04379 R4 4.23907 0.01969 0.00000 0.00000 0.00000 4.23907 R5 2.72697 0.00026 0.00000 0.00013 0.00013 2.72710 R6 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R7 2.56106 -0.00045 0.00000 0.00003 0.00003 2.56109 R8 2.06010 -0.00065 0.00000 0.00002 0.00002 2.06012 R9 5.14621 0.00343 0.00000 -0.00039 -0.00039 5.14582 R10 2.04497 0.00000 0.00000 -0.00002 -0.00002 2.04496 R11 2.05062 0.00000 0.00000 0.00000 0.00000 2.05062 R12 4.15740 0.01938 0.00000 0.00000 0.00000 4.15740 R13 5.85196 0.00018 0.00000 -0.00003 -0.00003 5.85193 R14 2.04449 0.00000 0.00000 0.00001 0.00001 2.04450 R15 2.04563 -0.00001 0.00000 -0.00003 -0.00003 2.04561 R16 2.55829 -0.00029 0.00000 -0.00014 -0.00014 2.55815 R17 2.04623 -0.00001 0.00000 0.00001 0.00001 2.04624 R18 2.04709 0.00007 0.00000 0.00006 0.00006 2.04715 A1 2.15084 -0.00003 0.00000 -0.00027 -0.00027 2.15057 A2 2.13065 0.00001 0.00000 0.00013 0.00012 2.13078 A3 1.97639 0.00002 0.00000 0.00030 0.00030 1.97669 A4 2.12268 0.00050 0.00000 -0.00002 -0.00002 2.12266 A5 2.11141 -0.00022 0.00000 0.00001 0.00001 2.11143 A6 2.03748 -0.00024 0.00000 0.00003 0.00003 2.03751 A7 2.12111 0.00108 0.00000 0.00004 0.00004 2.12115 A8 2.03822 -0.00058 0.00000 -0.00001 -0.00001 2.03821 A9 1.77694 -0.00058 0.00000 0.00015 0.00015 1.77709 A10 2.11149 -0.00034 0.00000 0.00005 0.00005 2.11154 A11 1.06737 0.00323 0.00000 0.00012 0.00012 1.06749 A12 2.12809 0.00001 0.00000 0.00005 0.00005 2.12813 A13 2.14686 0.00000 0.00000 0.00000 0.00000 2.14686 A14 1.97693 -0.00001 0.00000 -0.00007 -0.00007 1.97686 A15 1.99237 0.00000 0.00000 -0.00011 -0.00011 1.99226 A16 2.13574 0.00000 0.00000 -0.00002 -0.00002 2.13572 A17 2.13144 0.00000 0.00000 0.00004 0.00004 2.13148 A18 2.13260 -0.00004 0.00000 -0.00015 -0.00015 2.13246 A19 2.12813 -0.00012 0.00000 0.00015 0.00015 2.12828 A20 1.99144 0.00009 0.00000 0.00010 0.00010 1.99154 A21 1.39882 0.00386 0.00000 0.00004 0.00004 1.39886 A22 1.75334 0.00382 0.00000 0.00004 0.00004 1.75338 D1 0.41553 -0.00015 0.00000 -0.00080 -0.00080 0.41473 D2 -2.89458 0.00008 0.00000 -0.00062 -0.00062 -2.89520 D3 -2.98221 -0.00011 0.00000 0.00002 0.00002 -2.98219 D4 -0.00913 0.00012 0.00000 0.00020 0.00020 -0.00894 D5 0.00388 -0.00119 0.00000 -0.00034 -0.00034 0.00353 D6 2.97867 -0.00017 0.00000 0.00019 0.00019 2.97886 D7 1.10798 0.00219 0.00000 -0.00012 -0.00012 1.10787 D8 -2.97599 -0.00141 0.00000 -0.00052 -0.00052 -2.97650 D9 -0.00119 -0.00039 0.00000 0.00002 0.00002 -0.00118 D10 -1.87188 0.00197 0.00000 -0.00029 -0.00029 -1.87217 D11 2.99185 0.00058 0.00000 0.00007 0.00007 2.99192 D12 -0.43401 0.00057 0.00000 -0.00006 -0.00006 -0.43407 D13 0.02401 -0.00047 0.00000 -0.00047 -0.00047 0.02353 D14 2.88133 -0.00047 0.00000 -0.00061 -0.00061 2.88073 D15 1.48485 -0.00012 0.00000 -0.00018 -0.00018 1.48467 D16 -1.94101 -0.00013 0.00000 -0.00031 -0.00031 -1.94132 D17 -1.03708 0.00083 0.00000 0.00002 0.00002 -1.03706 D18 1.05128 0.00213 0.00000 -0.00001 -0.00002 1.05126 D19 0.01887 0.00013 0.00000 -0.00032 -0.00032 0.01855 D20 2.87976 -0.00014 0.00000 0.00018 0.00018 2.87994 D21 -2.87722 0.00016 0.00000 0.00017 0.00017 -2.87705 D22 -0.01634 -0.00012 0.00000 0.00068 0.00068 -0.01566 D23 1.44896 0.00081 0.00000 -0.00008 -0.00008 1.44888 D24 1.44620 0.00005 0.00000 -0.00006 -0.00006 1.44615 D25 -1.95238 0.00054 0.00000 0.00035 0.00035 -1.95203 D26 -1.95514 -0.00022 0.00000 0.00037 0.00037 -1.95476 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-9.173562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = -0.0001 ! ! R2 R(1,9) 1.0843 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0815 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2432 -DE/DX = 0.0197 ! ! R5 R(2,3) 1.4431 -DE/DX = 0.0003 ! ! R6 R(2,5) 1.0904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3553 -DE/DX = -0.0005 ! ! R8 R(3,6) 1.0902 -DE/DX = -0.0006 ! ! R9 R(3,16) 2.7233 -DE/DX = 0.0034 ! ! R10 R(4,7) 1.0822 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0851 -DE/DX = 0.0 ! ! R12 R(4,14) 2.2 -DE/DX = 0.0194 ! ! R13 R(6,16) 3.0967 -DE/DX = 0.0002 ! ! R14 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0825 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3538 -DE/DX = -0.0003 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0001 ! ! A1 A(2,1,9) 123.2339 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.0774 -DE/DX = 0.0 ! ! A3 A(9,1,10) 113.2388 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6204 -DE/DX = 0.0005 ! ! A5 A(1,2,5) 120.9752 -DE/DX = -0.0002 ! ! A6 A(3,2,5) 116.7389 -DE/DX = -0.0002 ! ! A7 A(2,3,4) 121.5307 -DE/DX = 0.0011 ! ! A8 A(2,3,6) 116.7816 -DE/DX = -0.0006 ! ! A9 A(2,3,16) 101.8112 -DE/DX = -0.0006 ! ! A10 A(4,3,6) 120.9793 -DE/DX = -0.0003 ! ! A11 A(4,3,16) 61.1559 -DE/DX = 0.0032 ! ! A12 A(3,4,7) 121.9303 -DE/DX = 0.0 ! ! A13 A(3,4,8) 123.006 -DE/DX = 0.0 ! ! A14 A(7,4,8) 113.2699 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.1545 -DE/DX = 0.0 ! ! A16 A(12,11,14) 122.3687 -DE/DX = 0.0 ! ! A17 A(13,11,14) 122.1227 -DE/DX = 0.0 ! ! A18 A(11,14,15) 122.1891 -DE/DX = 0.0 ! ! A19 A(11,14,16) 121.9328 -DE/DX = -0.0001 ! ! A20 A(15,14,16) 114.1011 -DE/DX = 0.0001 ! ! A21 A(3,16,14) 80.1463 -DE/DX = 0.0039 ! ! A22 A(6,16,14) 100.4592 -DE/DX = 0.0038 ! ! D1 D(9,1,2,3) 23.8081 -DE/DX = -0.0002 ! ! D2 D(9,1,2,5) -165.8474 -DE/DX = 0.0001 ! ! D3 D(10,1,2,3) -170.8678 -DE/DX = -0.0001 ! ! D4 D(10,1,2,5) -0.5233 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) 0.2223 -DE/DX = -0.0012 ! ! D6 D(1,2,3,6) 170.6653 -DE/DX = -0.0002 ! ! D7 D(1,2,3,16) 63.4828 -DE/DX = 0.0022 ! ! D8 D(5,2,3,4) -170.5114 -DE/DX = -0.0014 ! ! D9 D(5,2,3,6) -0.0684 -DE/DX = -0.0004 ! ! D10 D(5,2,3,16) -107.2509 -DE/DX = 0.002 ! ! D11 D(2,3,4,7) 171.4202 -DE/DX = 0.0006 ! ! D12 D(2,3,4,8) -24.867 -DE/DX = 0.0006 ! ! D13 D(6,3,4,7) 1.3755 -DE/DX = -0.0005 ! ! D14 D(6,3,4,8) 165.0883 -DE/DX = -0.0005 ! ! D15 D(16,3,4,7) 85.0756 -DE/DX = -0.0001 ! ! D16 D(16,3,4,8) -111.2117 -DE/DX = -0.0001 ! ! D17 D(2,3,16,14) -59.4205 -DE/DX = 0.0008 ! ! D18 D(4,3,16,14) 60.2338 -DE/DX = 0.0021 ! ! D19 D(12,11,14,15) 1.0811 -DE/DX = 0.0001 ! ! D20 D(12,11,14,16) 164.998 -DE/DX = -0.0001 ! ! D21 D(13,11,14,15) -164.8528 -DE/DX = 0.0002 ! ! D22 D(13,11,14,16) -0.9359 -DE/DX = -0.0001 ! ! D23 D(11,14,16,3) 83.0195 -DE/DX = 0.0008 ! ! D24 D(11,14,16,6) 82.8614 -DE/DX = 0.0 ! ! D25 D(15,14,16,3) -111.8631 -DE/DX = 0.0005 ! ! D26 D(15,14,16,6) -112.0212 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|JJR115|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||opti misation frozen guess structure ex 1||0,1|C,-1.275960246,1.8364469396, 0.3969986162|C,-0.6029846855,2.951148053,0.7683015101|C,0.8391641983,3 .001707995,0.7616091009|C,1.5839271499,1.9361129658,0.3787832903|H,-1. 1261603015,3.8933136233,0.9345340397|H,1.2972077788,3.9778767602,0.922 0415517|H,2.6548527171,2.0064910893,0.2401520055|H,1.2251656251,0.9135 152233,0.4346368716|H,-0.845632099,0.8419059204,0.4356683396|H,-2.3487 393293,1.8321953754,0.259629813|C,-0.4928977139,1.6931399236,-1.700216 5601|H,-1.0333299618,0.757007484,-1.745949637|H,-1.1039957129,2.566971 6472,-1.8867333552|C,0.859683369,1.7494266514,-1.690182785|H,1.4744612 576,0.8597259914,-1.7447297775|H,1.396270754,2.6704194071,-1.883387573 8||Version=EM64W-G09RevD.01|State=1-A|HF=0.1070276|RMSD=1.183e-009|RMS F=6.212e-003|ZeroPoint=0.1293597|Thermal=0.1360992|Dipole=0.0150322,-0 .0934725,-0.0790633|DipoleDeriv=-0.4147714,-0.0092778,-0.0179453,-0.02 93173,-0.2792237,0.0681033,0.0725522,0.0958428,-0.1897136,-0.0399487,- 0.0263607,-0.0978188,-0.0074998,-0.2189377,-0.0985234,0.0683403,-0.012 2301,-0.2352673,-0.0575428,0.0375654,0.0981968,0.0223098,-0.2293395,-0 .1126969,-0.0720041,-0.0225597,-0.2679052,-0.4050676,0.0028033,0.03214 56,0.013854,-0.2666368,0.0726732,-0.0815229,0.0957371,-0.1674194,0.098 4264,-0.0774188,-0.0421996,-0.0514861,0.2015093,0.0365109,-0.0211392,0 .0105095,0.1561882,0.0918989,0.0704319,0.0424271,0.0446115,0.212012,0. 0431403,0.0220035,0.0117449,0.1591468,0.2652068,-0.0245396,0.0016471,0 .02189,0.1018627,-0.0134807,-0.0200847,-0.0034296,0.1484619,0.0667232, 0.0274484,0.0015111,-0.0813008,0.1947852,-0.0198734,0.0197667,-0.02136 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NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:57:51 2018.