Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6008. 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 16-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udk s 5.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.64005 -0.51399 0.48828 C 5.03521 -0.51399 0.48828 C 5.73275 0.69376 0.48828 C 4.60512 1.83162 1.99617 C 3.2103 1.83154 1.99569 C 2.94267 0.69399 0.4876 H 3.09029 -1.46631 0.48873 H 5.58472 -1.4665 0.4896 H 6.80275 0.6936 0.4889 H 5.14007 2.75829 1.99611 H 2.67525 2.75816 1.99477 H 1.87267 0.69401 0.48742 H 5.19789 1.62049 0.48766 H 2.67535 0.90486 1.99625 H 5.14017 0.905 1.9966 H 3.4777 1.62062 0.48725 Add virtual bond connecting atoms C3 and H15 Dist= 3.09D+00. Add virtual bond connecting atoms C6 and H14 Dist= 2.92D+00. Add virtual bond connecting atoms H13 and C4 Dist= 3.09D+00. Add virtual bond connecting atoms H13 and H15 Dist= 3.16D+00. Add virtual bond connecting atoms H16 and C5 Dist= 2.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.6343 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.6345 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.07 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5464 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(6,14) 1.5466 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.671 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 86.0196 calculate D2E/DX2 analytically ! ! A10 A(9,3,13) 120.0 calculate D2E/DX2 analytically ! ! A11 A(9,3,15) 111.2283 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 111.2439 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 120.0 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 86.015 calculate D2E/DX2 analytically ! ! A16 A(10,4,15) 120.0 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 120.0 calculate D2E/DX2 analytically ! ! A19 A(4,5,16) 80.0626 calculate D2E/DX2 analytically ! ! A20 A(11,5,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(11,5,16) 101.7556 calculate D2E/DX2 analytically ! ! A22 A(14,5,16) 88.2141 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.0 calculate D2E/DX2 analytically ! ! A24 A(1,6,14) 101.7724 calculate D2E/DX2 analytically ! ! A25 A(1,6,16) 120.0 calculate D2E/DX2 analytically ! ! A26 A(12,6,14) 80.0558 calculate D2E/DX2 analytically ! ! A27 A(12,6,16) 120.0 calculate D2E/DX2 analytically ! ! A28 A(14,6,16) 88.2043 calculate D2E/DX2 analytically ! ! A29 A(3,13,4) 107.0153 calculate D2E/DX2 analytically ! ! A30 A(5,14,6) 91.7857 calculate D2E/DX2 analytically ! ! A31 A(3,15,4) 107.0308 calculate D2E/DX2 analytically ! ! A32 A(5,16,6) 91.7959 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -94.7928 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -0.0108 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,14) 85.2125 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 179.9944 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -0.0381 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 67.694 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,13) -179.959 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -112.2268 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,4) 74.8922 calculate D2E/DX2 analytically ! ! D18 D(9,3,13,4) -105.1078 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,4) -123.0468 calculate D2E/DX2 analytically ! ! D20 D(9,3,15,4) 116.2451 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,14) -179.969 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,16) 97.945 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,11) -97.9215 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 82.0785 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,16) -0.0075 calculate D2E/DX2 analytically ! ! D27 D(15,4,5,11) -179.9689 calculate D2E/DX2 analytically ! ! D28 D(15,4,5,14) 0.0311 calculate D2E/DX2 analytically ! ! D29 D(15,4,5,16) -82.055 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,3) -116.2215 calculate D2E/DX2 analytically ! ! D31 D(10,4,13,3) 123.0699 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,3) 105.1086 calculate D2E/DX2 analytically ! ! D33 D(10,4,15,3) -74.8914 calculate D2E/DX2 analytically ! ! D34 D(4,5,14,6) -77.4504 calculate D2E/DX2 analytically ! ! D35 D(11,5,14,6) 102.5496 calculate D2E/DX2 analytically ! ! D36 D(16,5,14,6) -0.0049 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,6) 120.8927 calculate D2E/DX2 analytically ! ! D38 D(11,5,16,6) -120.2892 calculate D2E/DX2 analytically ! ! D39 D(14,5,16,6) 0.0071 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,5) 120.3026 calculate D2E/DX2 analytically ! ! D41 D(12,6,14,5) -120.8816 calculate D2E/DX2 analytically ! ! D42 D(16,6,14,5) 0.0071 calculate D2E/DX2 analytically ! ! D43 D(1,6,16,5) -102.5732 calculate D2E/DX2 analytically ! ! D44 D(12,6,16,5) 77.4268 calculate D2E/DX2 analytically ! ! D45 D(14,6,16,5) -0.0049 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.640053 -0.513991 0.488281 2 6 0 5.035213 -0.513991 0.488281 3 6 0 5.732751 0.693760 0.488281 4 6 0 4.605123 1.831616 1.996173 5 6 0 3.210298 1.831538 1.995694 6 6 0 2.942671 0.693985 0.487599 7 1 0 3.090294 -1.466308 0.488731 8 1 0 5.584721 -1.466504 0.489596 9 1 0 6.802751 0.693599 0.488898 10 1 0 5.140071 2.758293 1.996115 11 1 0 2.675246 2.758155 1.994766 12 1 0 1.872671 0.694014 0.487424 13 1 0 5.197891 1.620488 0.487664 14 1 0 2.675349 0.904861 1.996253 15 1 0 5.140174 0.904999 1.996598 16 1 0 3.477696 1.620618 0.487251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.950757 2.821451 2.200000 0.000000 5 C 2.821080 3.332284 3.151127 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.516693 1.907879 7 H 1.099610 2.165553 3.412986 3.929808 3.627827 8 H 2.165414 1.099655 2.165330 3.755926 4.333970 9 H 3.385400 2.140669 1.070000 2.897677 4.058455 10 H 3.902750 3.604498 2.624334 1.070000 2.140771 11 H 3.729248 4.306493 3.984917 2.140771 1.070000 12 H 2.140774 3.385402 3.860080 3.322161 2.314754 13 H 2.642510 2.140669 1.070000 1.634487 2.503842 14 H 2.284245 3.139440 3.415589 2.140771 1.070000 15 H 2.557130 2.073540 1.634255 1.070000 2.140771 16 H 2.140774 2.642426 2.438102 1.895378 1.546412 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.860080 4.295059 2.479847 0.000000 10 H 3.371284 4.931637 4.507352 3.049454 0.000000 11 H 2.569799 4.504053 5.345870 4.854516 2.464825 12 H 1.070000 2.479838 4.295015 4.930080 4.148891 13 H 2.438119 3.737683 3.111135 1.853294 1.890336 14 H 1.546599 2.840290 4.044482 4.399113 3.083839 15 H 2.674065 3.478328 2.844767 2.254331 1.853294 16 H 1.070000 3.111140 3.737630 3.451863 2.516837 11 12 13 14 15 11 H 0.000000 12 H 2.678971 0.000000 13 H 3.151092 3.451875 0.000000 14 H 1.853294 1.722009 3.025092 0.000000 15 H 3.083839 3.605371 1.670969 2.464825 0.000000 16 H 2.051955 1.853294 1.720195 1.852878 2.356708 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 0.810587 1.191453 -0.153403 2 6 0 1.573066 0.024238 -0.205446 3 6 0 1.095166 -1.147826 0.380299 4 6 0 -0.996914 -1.136285 -0.300194 5 6 0 -1.758942 0.030806 -0.247790 6 6 0 -0.429520 1.186462 0.485078 7 1 0 1.187353 2.115306 -0.615663 8 1 0 2.550357 0.028306 -0.709557 9 1 0 1.679781 -2.043082 0.339772 10 1 0 -1.363708 -2.035353 0.149293 11 1 0 -2.710084 0.027165 0.242330 12 1 0 -1.014236 2.081672 0.525158 13 1 0 0.143913 -1.151759 0.870200 14 1 0 -1.392370 0.929748 -0.697709 15 1 0 -0.045550 -1.132518 -0.789881 16 1 0 -0.796113 0.287425 0.934790 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1986164 3.6543416 2.3710551 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 146.8955598219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280300065954 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0133 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=1.69D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.02D-03 Max=3.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.88D-04 Max=7.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.57D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.37D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.18D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.36D-06 Max=1.16D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.00D-07 Max=1.89D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=4.48D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.79D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15798 -0.98629 -0.94499 -0.79742 -0.77735 Alpha occ. eigenvalues -- -0.64637 -0.62435 -0.60795 -0.56518 -0.54411 Alpha occ. eigenvalues -- -0.49424 -0.47834 -0.46170 -0.44898 -0.41496 Alpha occ. eigenvalues -- -0.33273 -0.30275 Alpha virt. eigenvalues -- -0.00177 0.02484 0.08056 0.17892 0.18261 Alpha virt. eigenvalues -- 0.18825 0.20320 0.20676 0.20915 0.21422 Alpha virt. eigenvalues -- 0.21966 0.22287 0.23127 0.23300 0.23684 Alpha virt. eigenvalues -- 0.23964 0.25077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.234168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.103875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.372483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.369360 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.310441 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.291003 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860055 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848328 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851849 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850820 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857065 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.817554 0.000000 0.000000 0.000000 14 H 0.000000 0.800904 0.000000 0.000000 15 H 0.000000 0.000000 0.794396 0.000000 16 H 0.000000 0.000000 0.000000 0.786531 Mulliken charges: 1 1 C -0.234168 2 C -0.103875 3 C -0.372483 4 C -0.369360 5 C -0.310441 6 C -0.291003 7 H 0.148832 8 H 0.139945 9 H 0.151672 10 H 0.148151 11 H 0.149180 12 H 0.142935 13 H 0.182446 14 H 0.199096 15 H 0.205604 16 H 0.213469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085336 2 C 0.036070 3 C -0.038365 4 C -0.015605 5 C 0.037835 6 C 0.065400 APT charges: 1 1 C -0.234168 2 C -0.103875 3 C -0.372483 4 C -0.369360 5 C -0.310441 6 C -0.291003 7 H 0.148832 8 H 0.139945 9 H 0.151672 10 H 0.148151 11 H 0.149180 12 H 0.142935 13 H 0.182446 14 H 0.199096 15 H 0.205604 16 H 0.213469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085336 2 C 0.036070 3 C -0.038365 4 C -0.015605 5 C 0.037835 6 C 0.065400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7074 Y= 0.1502 Z= 0.0905 Tot= 0.7288 N-N= 1.468955598219D+02 E-N=-2.509400359902D+02 KE=-2.111909136809D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.435 -4.842 59.625 -7.456 -4.994 16.128 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 -0.047493502 0.010081823 -0.011060850 2 6 0.052926004 0.017006840 -0.015076793 3 6 0.012964119 -0.071229518 -0.047139569 4 6 -0.052890172 0.042211444 0.086472523 5 6 0.061538967 0.042835900 0.072821886 6 6 -0.008318998 -0.083981936 -0.073189569 7 1 0.003364445 0.005310781 0.000723650 8 1 -0.002943725 0.004562328 0.000306376 9 1 0.002976743 0.005317511 0.001034007 10 1 0.005619555 0.003130769 0.004957089 11 1 -0.006972881 0.003529899 0.001081199 12 1 -0.010395139 -0.000398199 -0.012222554 13 1 0.015344902 0.015750759 -0.050753082 14 1 -0.027194885 -0.008152678 0.068136232 15 1 0.002758319 -0.001810025 0.059983686 16 1 -0.001283753 0.015834303 -0.086074232 ------------------------------------------------------------------- Cartesian Forces: Max 0.086472523 RMS 0.037912573 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086261540 RMS 0.019208071 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00741 0.00911 0.01275 0.01364 0.01497 Eigenvalues --- 0.01723 0.01729 0.01921 0.02125 0.02405 Eigenvalues --- 0.02518 0.02876 0.03289 0.03675 0.04356 Eigenvalues --- 0.04729 0.05372 0.05968 0.06489 0.06742 Eigenvalues --- 0.07438 0.07734 0.08496 0.10215 0.10885 Eigenvalues --- 0.11072 0.11452 0.14390 0.19877 0.21074 Eigenvalues --- 0.23729 0.25375 0.26114 0.27400 0.27541 Eigenvalues --- 0.27742 0.28037 0.29074 0.45448 0.51725 Eigenvalues --- 0.53197 0.67374 Eigenvectors required to have negative eigenvalues: R19 D25 D29 A31 A22 1 0.33704 0.26637 -0.24554 -0.23617 0.21199 A32 A30 A29 A28 D34 1 -0.20922 -0.20739 -0.20468 0.20462 -0.20324 RFO step: Lambda0=3.280815576D-02 Lambda=-1.28793992D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.02957663 RMS(Int)= 0.00123848 Iteration 2 RMS(Cart)= 0.00104552 RMS(Int)= 0.00060353 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00060353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04679 0.00000 0.01228 0.01203 2.64850 R2 2.63584 -0.01549 0.00000 -0.00324 -0.00352 2.63232 R3 2.07796 -0.00628 0.00000 -0.00621 -0.00621 2.07175 R4 2.63562 -0.01678 0.00000 -0.01007 -0.01004 2.62558 R5 2.07805 -0.00542 0.00000 -0.00517 -0.00517 2.07287 R6 2.02201 0.00298 0.00000 0.00304 0.00304 2.02505 R7 2.02201 0.02422 0.00000 0.01217 0.01212 2.03413 R8 3.08829 0.06250 0.00000 0.07920 0.07952 3.16782 R9 2.63584 -0.01003 0.00000 -0.00588 -0.00563 2.63021 R10 2.02201 0.00552 0.00000 0.00502 0.00502 2.02702 R11 3.08873 0.04866 0.00000 0.04164 0.04149 3.13022 R12 2.02201 0.02143 0.00000 0.00294 0.00332 2.02533 R13 2.02201 0.00654 0.00000 0.00648 0.00648 2.02848 R14 2.02201 0.04803 0.00000 0.01272 0.01263 2.03464 R15 2.92229 0.08626 0.00000 0.09921 0.09946 3.02175 R16 2.02201 0.01040 0.00000 0.00633 0.00633 2.02834 R17 2.92265 0.08320 0.00000 0.10067 0.10041 3.02306 R18 2.02201 0.03689 0.00000 0.01547 0.01553 2.03754 R19 3.15767 0.02473 0.00000 0.16326 0.16313 3.32080 A1 2.09437 0.00350 0.00000 0.00323 0.00282 2.09719 A2 2.09435 -0.00202 0.00000 0.00169 0.00185 2.09620 A3 2.09447 -0.00148 0.00000 -0.00492 -0.00477 2.08970 A4 2.09455 0.01056 0.00000 0.00288 0.00272 2.09727 A5 2.09406 -0.00556 0.00000 0.00256 0.00248 2.09654 A6 2.09458 -0.00501 0.00000 -0.00547 -0.00552 2.08906 A7 2.09440 0.00287 0.00000 0.00382 0.00383 2.09822 A8 2.09440 0.00322 0.00000 0.01000 0.00898 2.10338 A9 1.50132 0.02120 0.00000 0.03405 0.03504 1.53636 A10 2.09440 -0.00608 0.00000 -0.01382 -0.01311 2.08129 A11 1.94130 -0.00383 0.00000 -0.06415 -0.06446 1.87684 A12 2.09440 0.00736 0.00000 -0.00165 -0.00223 2.09216 A13 1.94157 -0.00096 0.00000 -0.03529 -0.03573 1.90584 A14 2.09440 -0.00171 0.00000 0.00729 0.00883 2.10322 A15 1.50125 0.00304 0.00000 -0.01291 -0.01287 1.48838 A16 2.09440 -0.00565 0.00000 -0.00564 -0.00689 2.08750 A17 2.09440 0.00367 0.00000 -0.00710 -0.00709 2.08731 A18 2.09440 0.00050 0.00000 0.00724 0.00515 2.09954 A19 1.39736 0.02401 0.00000 0.04974 0.05008 1.44744 A20 2.09440 -0.00418 0.00000 -0.00014 0.00061 2.09501 A21 1.77597 -0.00202 0.00000 -0.05709 -0.05728 1.71869 A22 1.53963 -0.01722 0.00000 0.05447 0.05453 1.59416 A23 2.09440 0.00435 0.00000 -0.00069 -0.00123 2.09317 A24 1.77626 0.00454 0.00000 -0.02118 -0.02153 1.75473 A25 2.09440 -0.00193 0.00000 -0.00020 -0.00027 2.09413 A26 1.39724 0.01307 0.00000 0.03748 0.03765 1.43488 A27 2.09440 -0.00242 0.00000 0.00089 -0.00137 2.09303 A28 1.53946 -0.01209 0.00000 0.05286 0.05306 1.59251 A29 1.86777 0.01801 0.00000 -0.05034 -0.05077 1.81700 A30 1.60196 0.01344 0.00000 -0.05354 -0.05357 1.54839 A31 1.86804 0.01085 0.00000 -0.06898 -0.06906 1.79898 A32 1.60214 0.01587 0.00000 -0.05379 -0.05404 1.54810 D1 0.00056 0.00960 0.00000 0.01524 0.01485 0.01541 D2 3.14078 0.00317 0.00000 -0.01053 -0.01086 3.12992 D3 -3.14112 0.01454 0.00000 0.03012 0.02984 -3.11128 D4 -0.00091 0.00811 0.00000 0.00435 0.00414 0.00323 D5 3.14140 0.00376 0.00000 -0.00640 -0.00636 3.13504 D6 -1.65445 0.02225 0.00000 0.02529 0.02516 -1.62929 D7 -0.00019 0.01016 0.00000 0.07513 0.07493 0.07475 D8 -0.00010 -0.00118 0.00000 -0.02127 -0.02130 -0.02140 D9 1.48724 0.01730 0.00000 0.01041 0.01022 1.49745 D10 3.14150 0.00522 0.00000 0.06025 0.05999 -3.08170 D11 3.14093 0.00051 0.00000 -0.03022 -0.03001 3.11091 D12 -0.00067 0.00010 0.00000 -0.05634 -0.05645 -0.05711 D13 1.18148 -0.00811 0.00000 0.02368 0.02358 1.20507 D14 0.00072 0.00695 0.00000 -0.00446 -0.00443 -0.00371 D15 -3.14088 0.00654 0.00000 -0.03058 -0.03086 3.11145 D16 -1.95873 -0.00167 0.00000 0.04945 0.04917 -1.90956 D17 1.30712 0.00656 0.00000 0.05183 0.05193 1.35905 D18 -1.83448 0.00615 0.00000 0.02571 0.02575 -1.80872 D19 -2.14757 0.01004 0.00000 0.04901 0.04757 -2.10000 D20 2.02886 -0.00120 0.00000 0.04050 0.03987 2.06873 D21 0.00054 -0.00421 0.00000 -0.00803 -0.00792 -0.00738 D22 -3.14105 0.00059 0.00000 0.04708 0.04740 -3.09365 D23 1.70946 0.00651 0.00000 -0.04571 -0.04553 1.66393 D24 -1.70905 -0.01087 0.00000 0.03134 0.03126 -1.67780 D25 1.43254 -0.00607 0.00000 0.08645 0.08657 1.51912 D26 -0.00013 -0.00015 0.00000 -0.00633 -0.00636 -0.00649 D27 -3.14105 0.00365 0.00000 -0.03404 -0.03418 3.10795 D28 0.00054 0.00846 0.00000 0.02106 0.02113 0.02168 D29 -1.43213 0.01437 0.00000 -0.07172 -0.07179 -1.50392 D30 -2.02845 0.01468 0.00000 -0.00102 0.00018 -2.02826 D31 2.14798 0.00559 0.00000 0.01135 0.01206 2.16003 D32 1.83449 -0.01306 0.00000 -0.02770 -0.02704 1.80745 D33 -1.30710 -0.00519 0.00000 -0.05371 -0.05324 -1.36034 D34 -1.35176 -0.01253 0.00000 -0.08518 -0.08551 -1.43727 D35 1.78983 -0.00772 0.00000 -0.03007 -0.02994 1.75989 D36 -0.00009 0.00508 0.00000 0.00425 0.00436 0.00427 D37 2.10998 -0.00638 0.00000 -0.01787 -0.01549 2.09448 D38 -2.09944 0.00094 0.00000 -0.01325 -0.01250 -2.11194 D39 0.00012 -0.00735 0.00000 -0.00613 -0.00646 -0.00634 D40 2.09968 -0.01163 0.00000 0.00364 0.00288 2.10256 D41 -2.10978 -0.00572 0.00000 0.01005 0.00835 -2.10143 D42 0.00012 -0.00735 0.00000 -0.00613 -0.00646 -0.00633 D43 -1.79024 0.00708 0.00000 -0.00209 -0.00195 -1.79219 D44 1.35135 0.01347 0.00000 0.07943 0.07934 1.43069 D45 -0.00009 0.00508 0.00000 0.00425 0.00435 0.00427 Item Value Threshold Converged? Maximum Force 0.086262 0.000450 NO RMS Force 0.019208 0.000300 NO Maximum Displacement 0.136880 0.001800 NO RMS Displacement 0.029827 0.001200 NO Predicted change in Energy=-2.943235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.626310 -0.512100 0.474661 2 6 0 5.027826 -0.507248 0.473620 3 6 0 5.721836 0.696135 0.499029 4 6 0 4.624352 1.829048 2.010202 5 6 0 3.232697 1.817527 1.990329 6 6 0 2.922304 0.689840 0.482614 7 1 0 3.079729 -1.462414 0.483350 8 1 0 5.581610 -1.454100 0.478429 9 1 0 6.793080 0.700474 0.526659 10 1 0 5.151222 2.763188 1.990802 11 1 0 2.695223 2.746286 1.962518 12 1 0 1.848995 0.681859 0.477292 13 1 0 5.192754 1.632990 0.466737 14 1 0 2.696288 0.886155 2.054086 15 1 0 5.175231 0.911586 2.069031 16 1 0 3.453515 1.625908 0.418242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401525 0.000000 3 C 2.419019 1.389398 0.000000 4 C 2.972365 2.825271 2.184401 0.000000 5 C 2.807017 3.305673 3.110838 1.391845 0.000000 6 C 1.392964 2.422050 2.799587 2.555051 1.908200 7 H 1.096322 2.169682 3.411790 3.943458 3.612810 8 H 2.170386 1.096918 2.154901 3.747230 4.301951 9 H 3.391382 2.139515 1.071609 2.859713 4.008299 10 H 3.918106 3.607329 2.612221 1.072654 2.138928 11 H 3.701044 4.271223 3.937678 2.136619 1.073427 12 H 2.141120 3.393959 3.872928 3.371715 2.343854 13 H 2.656166 2.146594 1.076415 1.656443 2.489419 14 H 2.305352 3.142534 3.407089 2.146719 1.076686 15 H 2.639708 2.140130 1.676337 1.071758 2.144845 16 H 2.145722 2.651769 2.452812 1.986570 1.599042 6 7 8 9 10 6 C 0.000000 7 H 2.158004 0.000000 8 H 3.415905 2.501900 0.000000 9 H 3.871041 4.297550 2.472281 0.000000 10 H 3.397275 4.941579 4.500892 3.015660 0.000000 11 H 2.543748 4.477604 5.308201 4.799945 2.456220 12 H 1.073351 2.472377 4.300550 4.944366 4.186567 13 H 2.458602 3.747889 3.111506 1.853165 1.897853 14 H 1.599734 2.851318 4.035415 4.376210 3.090948 15 H 2.764340 3.541383 2.879520 2.245199 1.853409 16 H 1.078217 3.111541 3.744177 3.467114 2.578480 11 12 13 14 15 11 H 0.000000 12 H 2.680272 0.000000 13 H 3.116801 3.476417 0.000000 14 H 1.862383 1.801645 3.051193 0.000000 15 H 3.086731 3.694625 1.757292 2.479119 0.000000 16 H 2.053057 1.862579 1.739929 1.948490 2.489913 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 0.829322 1.186209 -0.157464 2 6 0 1.569596 -0.003274 -0.194855 3 6 0 1.061140 -1.160454 0.382061 4 6 0 -1.014407 -1.140954 -0.298623 5 6 0 -1.735259 0.048559 -0.247023 6 6 0 -0.411691 1.218609 0.474348 7 1 0 1.218713 2.091541 -0.637745 8 1 0 2.541821 -0.030899 -0.702045 9 1 0 1.613739 -2.077084 0.329442 10 1 0 -1.397814 -2.019324 0.183094 11 1 0 -2.675492 0.076620 0.270103 12 1 0 -0.972791 2.133074 0.506034 13 1 0 0.121551 -1.142161 0.906947 14 1 0 -1.378835 0.922546 -0.765058 15 1 0 -0.089125 -1.193467 -0.836916 16 1 0 -0.773972 0.346984 0.995477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1034573 3.6971343 2.3734972 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 146.5989054545 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.004733 0.000335 0.008404 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.250712878089 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0119 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 -0.038173513 0.009835208 -0.009995391 2 6 0.042152039 0.015758674 -0.010985018 3 6 0.009557767 -0.060103352 -0.043359257 4 6 -0.047318862 0.034992778 0.074272801 5 6 0.054350554 0.032869943 0.063042251 6 6 -0.006062694 -0.068313652 -0.063867713 7 1 0.003217381 0.003654725 0.000659310 8 1 -0.003102942 0.002940179 0.000159297 9 1 0.002389296 0.004932841 0.000869997 10 1 0.004952378 0.002190262 0.004193011 11 1 -0.006429080 0.001906702 0.000714172 12 1 -0.007522330 0.000441860 -0.009350776 13 1 0.014166054 0.012092145 -0.046096097 14 1 -0.020495579 -0.003321290 0.059488330 15 1 0.002691487 -0.000628218 0.052867024 16 1 -0.004371954 0.010751196 -0.072611940 ------------------------------------------------------------------- Cartesian Forces: Max 0.074272801 RMS 0.032312313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073678268 RMS 0.016123385 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00762 0.00912 0.01276 0.01365 0.01496 Eigenvalues --- 0.01724 0.01729 0.01921 0.02124 0.02403 Eigenvalues --- 0.02516 0.02876 0.03286 0.03675 0.04350 Eigenvalues --- 0.04733 0.05332 0.05942 0.06477 0.06734 Eigenvalues --- 0.07402 0.07730 0.08482 0.10123 0.10866 Eigenvalues --- 0.11060 0.11431 0.14378 0.19849 0.21043 Eigenvalues --- 0.23717 0.25325 0.26103 0.27398 0.27538 Eigenvalues --- 0.27741 0.28032 0.29040 0.45420 0.51717 Eigenvalues --- 0.53179 0.67290 Eigenvectors required to have negative eigenvalues: R19 D25 D29 A31 A22 1 0.33338 0.27072 -0.24374 -0.23356 0.21740 A32 A30 A28 D34 A29 1 -0.21464 -0.21340 0.21071 -0.20827 -0.20611 RFO step: Lambda0=2.794584963D-02 Lambda=-1.05723889D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.02891213 RMS(Int)= 0.00112950 Iteration 2 RMS(Cart)= 0.00097482 RMS(Int)= 0.00056062 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00056062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64850 0.03637 0.00000 0.00811 0.00786 2.65636 R2 2.63232 -0.01369 0.00000 -0.00244 -0.00268 2.62964 R3 2.07175 -0.00477 0.00000 -0.00494 -0.00494 2.06681 R4 2.62558 -0.01438 0.00000 -0.00817 -0.00817 2.61741 R5 2.07287 -0.00410 0.00000 -0.00407 -0.00407 2.06880 R6 2.02505 0.00243 0.00000 0.00268 0.00268 2.02773 R7 2.03413 0.01839 0.00000 0.00828 0.00832 2.04245 R8 3.16782 0.05446 0.00000 0.08099 0.08125 3.24906 R9 2.63021 -0.01049 0.00000 -0.00469 -0.00445 2.62576 R10 2.02702 0.00426 0.00000 0.00419 0.00419 2.03121 R11 3.13022 0.04314 0.00000 0.04807 0.04806 3.17829 R12 2.02533 0.01640 0.00000 0.00100 0.00131 2.02664 R13 2.02848 0.00485 0.00000 0.00563 0.00563 2.03411 R14 2.03464 0.03534 0.00000 0.00453 0.00451 2.03916 R15 3.02175 0.07368 0.00000 0.10141 0.10168 3.12343 R16 2.02834 0.00757 0.00000 0.00494 0.00494 2.03328 R17 3.02306 0.07178 0.00000 0.10456 0.10429 3.12735 R18 2.03754 0.02737 0.00000 0.00867 0.00868 2.04622 R19 3.32080 0.02176 0.00000 0.16191 0.16168 3.48248 A1 2.09719 0.00342 0.00000 0.00237 0.00197 2.09915 A2 2.09620 -0.00288 0.00000 0.00053 0.00068 2.09688 A3 2.08970 -0.00059 0.00000 -0.00309 -0.00295 2.08675 A4 2.09727 0.00864 0.00000 0.00181 0.00162 2.09889 A5 2.09654 -0.00548 0.00000 0.00115 0.00111 2.09766 A6 2.08906 -0.00327 0.00000 -0.00352 -0.00353 2.08553 A7 2.09822 0.00318 0.00000 0.00424 0.00427 2.10249 A8 2.10338 0.00249 0.00000 0.00772 0.00681 2.11019 A9 1.53636 0.01738 0.00000 0.03310 0.03387 1.57023 A10 2.08129 -0.00567 0.00000 -0.01256 -0.01198 2.06931 A11 1.87684 -0.00281 0.00000 -0.06158 -0.06178 1.81506 A12 2.09216 0.00663 0.00000 -0.00164 -0.00216 2.09000 A13 1.90584 -0.00007 0.00000 -0.03372 -0.03408 1.87177 A14 2.10322 -0.00093 0.00000 0.00895 0.01031 2.11353 A15 1.48838 0.00270 0.00000 -0.01327 -0.01321 1.47517 A16 2.08750 -0.00554 0.00000 -0.00788 -0.00899 2.07851 A17 2.08731 0.00403 0.00000 -0.00640 -0.00644 2.08087 A18 2.09954 0.00000 0.00000 0.00521 0.00318 2.10272 A19 1.44744 0.01933 0.00000 0.04691 0.04711 1.49455 A20 2.09501 -0.00418 0.00000 -0.00149 -0.00081 2.09420 A21 1.71869 -0.00126 0.00000 -0.05507 -0.05516 1.66354 A22 1.59416 -0.01481 0.00000 0.05639 0.05637 1.65053 A23 2.09317 0.00409 0.00000 -0.00133 -0.00186 2.09131 A24 1.75473 0.00442 0.00000 -0.02135 -0.02163 1.73311 A25 2.09413 -0.00116 0.00000 -0.00014 -0.00013 2.09400 A26 1.43488 0.01041 0.00000 0.03497 0.03516 1.47005 A27 2.09303 -0.00324 0.00000 -0.00406 -0.00619 2.08684 A28 1.59251 -0.01109 0.00000 0.05333 0.05346 1.64597 A29 1.81700 0.01563 0.00000 -0.05095 -0.05137 1.76564 A30 1.54839 0.01211 0.00000 -0.05503 -0.05502 1.49337 A31 1.79898 0.00991 0.00000 -0.06618 -0.06627 1.73271 A32 1.54810 0.01374 0.00000 -0.05475 -0.05490 1.49320 D1 0.01541 0.00716 0.00000 0.01246 0.01214 0.02756 D2 3.12992 0.00204 0.00000 -0.01147 -0.01170 3.11823 D3 -3.11128 0.01152 0.00000 0.02799 0.02774 -3.08353 D4 0.00323 0.00640 0.00000 0.00406 0.00391 0.00714 D5 3.13504 0.00335 0.00000 -0.00542 -0.00543 3.12961 D6 -1.62929 0.01862 0.00000 0.02300 0.02290 -1.60639 D7 0.07475 0.00786 0.00000 0.07318 0.07300 0.14775 D8 -0.02140 -0.00101 0.00000 -0.02086 -0.02091 -0.04231 D9 1.49745 0.01425 0.00000 0.00756 0.00742 1.50488 D10 -3.08170 0.00350 0.00000 0.05774 0.05752 -3.02417 D11 3.11091 0.00032 0.00000 -0.02815 -0.02796 3.08296 D12 -0.05711 0.00042 0.00000 -0.05480 -0.05484 -0.11196 D13 1.20507 -0.00743 0.00000 0.02313 0.02305 1.22811 D14 -0.00371 0.00546 0.00000 -0.00440 -0.00435 -0.00807 D15 3.11145 0.00555 0.00000 -0.03105 -0.03124 3.08021 D16 -1.90956 -0.00230 0.00000 0.04688 0.04665 -1.86291 D17 1.35905 0.00476 0.00000 0.04929 0.04940 1.40845 D18 -1.80872 0.00498 0.00000 0.02315 0.02326 -1.78547 D19 -2.10000 0.00843 0.00000 0.04424 0.04296 -2.05704 D20 2.06873 -0.00057 0.00000 0.03750 0.03700 2.10573 D21 -0.00738 -0.00332 0.00000 -0.00811 -0.00798 -0.01535 D22 -3.09365 -0.00014 0.00000 0.04785 0.04817 -3.04548 D23 1.66393 0.00575 0.00000 -0.04492 -0.04477 1.61917 D24 -1.67780 -0.00927 0.00000 0.02943 0.02936 -1.64844 D25 1.51912 -0.00609 0.00000 0.08539 0.08551 1.60462 D26 -0.00649 -0.00021 0.00000 -0.00738 -0.00743 -0.01392 D27 3.10795 0.00360 0.00000 -0.03354 -0.03369 3.07427 D28 0.02168 0.00678 0.00000 0.02241 0.02247 0.04414 D29 -1.50392 0.01266 0.00000 -0.07036 -0.07047 -1.57440 D30 -2.02826 0.01260 0.00000 0.00260 0.00371 -2.02455 D31 2.16003 0.00460 0.00000 0.01262 0.01324 2.17328 D32 1.80745 -0.01115 0.00000 -0.02414 -0.02342 1.78403 D33 -1.36034 -0.00407 0.00000 -0.04941 -0.04886 -1.40920 D34 -1.43727 -0.00948 0.00000 -0.08270 -0.08303 -1.52030 D35 1.75989 -0.00655 0.00000 -0.02635 -0.02627 1.73362 D36 0.00427 0.00425 0.00000 0.00446 0.00457 0.00884 D37 2.09448 -0.00532 0.00000 -0.01102 -0.00876 2.08572 D38 -2.11194 0.00080 0.00000 -0.00948 -0.00874 -2.12068 D39 -0.00634 -0.00637 0.00000 -0.00681 -0.00717 -0.01351 D40 2.10256 -0.00951 0.00000 0.00240 0.00169 2.10425 D41 -2.10143 -0.00415 0.00000 0.00696 0.00534 -2.09609 D42 -0.00633 -0.00637 0.00000 -0.00680 -0.00715 -0.01349 D43 -1.79219 0.00591 0.00000 -0.00251 -0.00242 -1.79461 D44 1.43069 0.01008 0.00000 0.07595 0.07561 1.50630 D45 0.00427 0.00426 0.00000 0.00444 0.00454 0.00881 Item Value Threshold Converged? Maximum Force 0.073678 0.000450 NO RMS Force 0.016123 0.000300 NO Maximum Displacement 0.131476 0.001800 NO RMS Displacement 0.029168 0.001200 NO Predicted change in Energy=-2.380960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.613779 -0.508122 0.461753 2 6 0 5.019442 -0.500013 0.461166 3 6 0 5.710476 0.699419 0.508723 4 6 0 4.642729 1.824437 2.023654 5 6 0 3.254006 1.798891 1.985190 6 6 0 2.905367 0.689507 0.477006 7 1 0 3.070043 -1.456938 0.479059 8 1 0 5.575366 -1.443066 0.471268 9 1 0 6.782114 0.708096 0.562620 10 1 0 5.160102 2.765828 1.985499 11 1 0 2.712567 2.727675 1.931772 12 1 0 1.829551 0.675035 0.466165 13 1 0 5.188698 1.643676 0.443163 14 1 0 2.719997 0.869774 2.111601 15 1 0 5.210351 0.921805 2.138605 16 1 0 3.428385 1.629130 0.350357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405686 0.000000 3 C 2.420021 1.385073 0.000000 4 C 2.989834 2.826014 2.168125 0.000000 5 C 2.787939 3.274809 3.069697 1.389491 0.000000 6 C 1.391544 2.425804 2.805306 2.588169 1.904442 7 H 1.093709 2.171677 3.409199 3.953041 3.592032 8 H 2.173025 1.094762 2.147068 3.735813 4.265087 9 H 3.395248 2.139354 1.073028 2.820959 3.957410 10 H 3.928316 3.606813 2.598813 1.074871 2.137328 11 H 3.666541 4.231115 3.889261 2.133028 1.076406 12 H 2.140876 3.399437 3.881235 3.414802 2.366339 13 H 2.666636 2.150436 1.080820 1.681877 2.478905 14 H 2.327970 3.144471 3.397235 2.148491 1.079075 15 H 2.721317 2.207219 1.719331 1.072452 2.149443 16 H 2.148168 2.660262 2.469287 2.076704 1.652847 6 7 8 9 10 6 C 0.000000 7 H 2.152753 0.000000 8 H 3.417133 2.505374 0.000000 9 H 3.877738 4.298119 2.468215 0.000000 10 H 3.416211 4.946662 4.492230 2.981572 0.000000 11 H 2.511503 4.444002 5.265338 4.744944 2.448422 12 H 1.075968 2.466636 4.303198 4.953613 4.215728 13 H 2.474911 3.755501 3.110993 1.851636 1.907576 14 H 1.654920 2.863794 4.024060 4.350434 3.092739 15 H 2.850935 3.604640 2.916482 2.236033 1.851051 16 H 1.082812 3.109468 3.750006 3.484373 2.639056 11 12 13 14 15 11 H 0.000000 12 H 2.672275 0.000000 13 H 3.085812 3.496093 0.000000 14 H 1.866599 1.881031 3.078489 0.000000 15 H 3.089154 3.779915 1.842849 2.491043 0.000000 16 H 2.054281 1.865471 1.762817 2.044607 2.621744 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 0.847735 1.178191 -0.161722 2 6 0 1.563781 -0.031196 -0.186565 3 6 0 1.025983 -1.172553 0.384842 4 6 0 -1.032079 -1.142851 -0.296530 5 6 0 -1.708901 0.069679 -0.247861 6 6 0 -0.392446 1.246385 0.465729 7 1 0 1.249527 2.064680 -0.660621 8 1 0 2.529247 -0.088854 -0.699452 9 1 0 1.545201 -2.109415 0.320878 10 1 0 -1.432475 -1.998130 0.216819 11 1 0 -2.636754 0.132245 0.294195 12 1 0 -0.929301 2.178534 0.490050 13 1 0 0.102545 -1.130703 0.944917 14 1 0 -1.366334 0.911421 -0.829687 15 1 0 -0.137922 -1.255138 -0.877934 16 1 0 -0.748175 0.409431 1.053476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0215938 3.7445133 2.3813424 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 146.3890359350 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.004594 0.000150 0.008807 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226560311303 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0107 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 -0.029845712 0.008486260 -0.009080165 2 6 0.032730382 0.013512163 -0.007497015 3 6 0.007254492 -0.049336463 -0.039207371 4 6 -0.040463112 0.028732044 0.063073124 5 6 0.046517577 0.024733964 0.054380373 6 6 -0.004690948 -0.054209313 -0.055777916 7 1 0.002973551 0.002351101 0.000587972 8 1 -0.003072648 0.001676853 0.000020759 9 1 0.001894518 0.004438796 0.000680737 10 1 0.004395753 0.001536130 0.003512014 11 1 -0.005906167 0.000731996 0.000658465 12 1 -0.005499530 0.001029072 -0.006966284 13 1 0.012960927 0.009444182 -0.041948336 14 1 -0.015986296 -0.000537463 0.052125389 15 1 0.002584092 -0.000011698 0.046687971 16 1 -0.005846880 0.007422376 -0.061249717 ------------------------------------------------------------------- Cartesian Forces: Max 0.063073124 RMS 0.027326106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062754376 RMS 0.013501355 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00949 0.00913 0.01279 0.01366 0.01494 Eigenvalues --- 0.01723 0.01729 0.01921 0.02119 0.02397 Eigenvalues --- 0.02513 0.02872 0.03276 0.03674 0.04331 Eigenvalues --- 0.04723 0.05222 0.05886 0.06454 0.06707 Eigenvalues --- 0.07327 0.07727 0.08448 0.10008 0.10838 Eigenvalues --- 0.11038 0.11394 0.14347 0.19767 0.20956 Eigenvalues --- 0.23691 0.25245 0.26091 0.27395 0.27528 Eigenvalues --- 0.27738 0.28023 0.28987 0.45303 0.51691 Eigenvalues --- 0.53129 0.67083 Eigenvectors required to have negative eigenvalues: R19 D25 D29 A31 A22 1 -0.33099 -0.27657 0.24083 0.22857 -0.22632 A32 A30 A28 D34 A29 1 0.22456 0.22372 -0.22206 0.21292 0.20556 RFO step: Lambda0=2.014121898D-02 Lambda=-8.70325852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02741900 RMS(Int)= 0.00094288 Iteration 2 RMS(Cart)= 0.00083337 RMS(Int)= 0.00047227 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00047227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65636 0.02798 0.00000 0.00529 0.00507 2.66143 R2 2.62964 -0.01095 0.00000 -0.00094 -0.00111 2.62853 R3 2.06681 -0.00351 0.00000 -0.00384 -0.00384 2.06297 R4 2.61741 -0.01126 0.00000 -0.00599 -0.00605 2.61136 R5 2.06880 -0.00300 0.00000 -0.00304 -0.00304 2.06576 R6 2.02773 0.00196 0.00000 0.00225 0.00225 2.02998 R7 2.04245 0.01373 0.00000 0.00494 0.00502 2.04747 R8 3.24906 0.04697 0.00000 0.08526 0.08540 3.33446 R9 2.62576 -0.00907 0.00000 -0.00308 -0.00286 2.62290 R10 2.03121 0.00334 0.00000 0.00334 0.00334 2.03455 R11 3.17829 0.03804 0.00000 0.05975 0.05980 3.23809 R12 2.02664 0.01234 0.00000 -0.00007 0.00014 2.02678 R13 2.03411 0.00357 0.00000 0.00486 0.00486 2.03897 R14 2.03916 0.02593 0.00000 -0.00048 -0.00042 2.03874 R15 3.12343 0.06275 0.00000 0.11080 0.11109 3.23451 R16 2.03328 0.00556 0.00000 0.00416 0.00416 2.03744 R17 3.12735 0.06192 0.00000 0.11490 0.11463 3.24198 R18 2.04622 0.02007 0.00000 0.00282 0.00280 2.04902 R19 3.48248 0.01934 0.00000 0.15648 0.15626 3.63874 A1 2.09915 0.00323 0.00000 0.00184 0.00152 2.10068 A2 2.09688 -0.00335 0.00000 -0.00068 -0.00056 2.09632 A3 2.08675 0.00002 0.00000 -0.00157 -0.00147 2.08528 A4 2.09889 0.00712 0.00000 0.00135 0.00112 2.10001 A5 2.09766 -0.00532 0.00000 -0.00082 -0.00081 2.09685 A6 2.08553 -0.00197 0.00000 -0.00142 -0.00138 2.08414 A7 2.10249 0.00321 0.00000 0.00452 0.00456 2.10705 A8 2.11019 0.00200 0.00000 0.00587 0.00514 2.11533 A9 1.57023 0.01401 0.00000 0.02968 0.03012 1.60035 A10 2.06931 -0.00519 0.00000 -0.01159 -0.01120 2.05811 A11 1.81506 -0.00202 0.00000 -0.05342 -0.05348 1.76158 A12 2.09000 0.00600 0.00000 -0.00011 -0.00050 2.08950 A13 1.87177 0.00063 0.00000 -0.02907 -0.02923 1.84254 A14 2.11353 -0.00053 0.00000 0.00751 0.00852 2.12204 A15 1.47517 0.00233 0.00000 -0.01290 -0.01282 1.46235 A16 2.07851 -0.00521 0.00000 -0.00842 -0.00926 2.06925 A17 2.08087 0.00407 0.00000 -0.00561 -0.00575 2.07511 A18 2.10272 -0.00007 0.00000 0.00557 0.00371 2.10643 A19 1.49455 0.01529 0.00000 0.04144 0.04137 1.53592 A20 2.09420 -0.00417 0.00000 -0.00552 -0.00499 2.08921 A21 1.66354 -0.00070 0.00000 -0.04859 -0.04852 1.61501 A22 1.65053 -0.01237 0.00000 0.05683 0.05668 1.70721 A23 2.09131 0.00381 0.00000 -0.00205 -0.00254 2.08877 A24 1.73311 0.00406 0.00000 -0.02042 -0.02059 1.71252 A25 2.09400 -0.00068 0.00000 -0.00069 -0.00060 2.09340 A26 1.47005 0.00814 0.00000 0.02921 0.02937 1.49942 A27 2.08684 -0.00352 0.00000 -0.00726 -0.00908 2.07776 A28 1.64597 -0.00971 0.00000 0.05334 0.05337 1.69934 A29 1.76564 0.01320 0.00000 -0.04789 -0.04820 1.71743 A30 1.49337 0.01036 0.00000 -0.05575 -0.05563 1.43774 A31 1.73271 0.00878 0.00000 -0.05894 -0.05903 1.67369 A32 1.49320 0.01163 0.00000 -0.05456 -0.05461 1.43858 D1 0.02756 0.00515 0.00000 0.00977 0.00954 0.03709 D2 3.11823 0.00123 0.00000 -0.01082 -0.01096 3.10727 D3 -3.08353 0.00895 0.00000 0.02544 0.02522 -3.05832 D4 0.00714 0.00503 0.00000 0.00484 0.00472 0.01186 D5 3.12961 0.00298 0.00000 -0.00313 -0.00320 3.12641 D6 -1.60639 0.01533 0.00000 0.01889 0.01880 -1.58759 D7 0.14775 0.00613 0.00000 0.06938 0.06921 0.21696 D8 -0.04231 -0.00085 0.00000 -0.01869 -0.01877 -0.06108 D9 1.50488 0.01149 0.00000 0.00333 0.00324 1.50811 D10 -3.02417 0.00229 0.00000 0.05382 0.05364 -2.97053 D11 3.08296 0.00022 0.00000 -0.02321 -0.02306 3.05990 D12 -0.11196 0.00061 0.00000 -0.05018 -0.05019 -0.16215 D13 1.22811 -0.00654 0.00000 0.02048 0.02042 1.24853 D14 -0.00807 0.00422 0.00000 -0.00278 -0.00273 -0.01080 D15 3.08021 0.00461 0.00000 -0.02975 -0.02987 3.05034 D16 -1.86291 -0.00254 0.00000 0.04092 0.04074 -1.82217 D17 1.40845 0.00336 0.00000 0.04344 0.04357 1.45202 D18 -1.78547 0.00398 0.00000 0.01745 0.01762 -1.76785 D19 -2.05704 0.00708 0.00000 0.03730 0.03635 -2.02069 D20 2.10573 -0.00005 0.00000 0.03205 0.03173 2.13746 D21 -0.01535 -0.00259 0.00000 -0.00944 -0.00935 -0.02470 D22 -3.04548 -0.00048 0.00000 0.04809 0.04841 -2.99707 D23 1.61917 0.00493 0.00000 -0.04190 -0.04181 1.57736 D24 -1.64844 -0.00784 0.00000 0.02332 0.02325 -1.62519 D25 1.60462 -0.00573 0.00000 0.08086 0.08101 1.68564 D26 -0.01392 -0.00032 0.00000 -0.00913 -0.00921 -0.02312 D27 3.07427 0.00329 0.00000 -0.03266 -0.03281 3.04145 D28 0.04414 0.00540 0.00000 0.02487 0.02495 0.06909 D29 -1.57440 0.01081 0.00000 -0.06512 -0.06527 -1.63967 D30 -2.02455 0.01085 0.00000 0.00816 0.00904 -2.01551 D31 2.17328 0.00380 0.00000 0.01408 0.01456 2.18784 D32 1.78403 -0.00922 0.00000 -0.01872 -0.01808 1.76595 D33 -1.40920 -0.00306 0.00000 -0.04155 -0.04103 -1.45023 D34 -1.52030 -0.00699 0.00000 -0.07650 -0.07690 -1.59720 D35 1.73362 -0.00539 0.00000 -0.01853 -0.01863 1.71498 D36 0.00884 0.00352 0.00000 0.00524 0.00531 0.01415 D37 2.08572 -0.00434 0.00000 -0.00327 -0.00132 2.08440 D38 -2.12068 0.00075 0.00000 -0.00452 -0.00388 -2.12456 D39 -0.01351 -0.00552 0.00000 -0.00848 -0.00888 -0.02239 D40 2.10425 -0.00776 0.00000 -0.00032 -0.00091 2.10334 D41 -2.09609 -0.00293 0.00000 0.00192 0.00052 -2.09556 D42 -0.01349 -0.00552 0.00000 -0.00844 -0.00883 -0.02232 D43 -1.79461 0.00484 0.00000 -0.00325 -0.00327 -1.79788 D44 1.50630 0.00731 0.00000 0.06860 0.06809 1.57439 D45 0.00881 0.00354 0.00000 0.00520 0.00526 0.01406 Item Value Threshold Converged? Maximum Force 0.062754 0.000450 NO RMS Force 0.013501 0.000300 NO Maximum Displacement 0.127722 0.001800 NO RMS Displacement 0.027638 0.001200 NO Predicted change in Energy=-2.086899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.603190 -0.502996 0.449277 2 6 0 5.011528 -0.493498 0.450724 3 6 0 5.701055 0.702285 0.515752 4 6 0 4.658873 1.820399 2.037687 5 6 0 3.272627 1.777939 1.982899 6 6 0 2.892061 0.692277 0.468777 7 1 0 3.061883 -1.450632 0.476414 8 1 0 5.566771 -1.434983 0.467805 9 1 0 6.772454 0.714558 0.592588 10 1 0 5.166466 2.768227 1.981779 11 1 0 2.725186 2.704684 1.907810 12 1 0 1.814187 0.672469 0.453233 13 1 0 5.188597 1.651772 0.416847 14 1 0 2.742117 0.857312 2.169806 15 1 0 5.241863 0.935548 2.203433 16 1 0 3.404114 1.629774 0.282770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408371 0.000000 3 C 2.420364 1.381873 0.000000 4 C 3.005940 2.827885 2.156990 0.000000 5 C 2.768381 3.245113 3.034273 1.387978 0.000000 6 C 1.390957 2.428688 2.809405 2.618351 1.901593 7 H 1.091679 2.172068 3.406146 3.960757 3.568975 8 H 2.173613 1.093152 2.142019 3.726435 4.228648 9 H 3.398119 2.140184 1.074220 2.788982 3.913123 10 H 3.936152 3.606519 2.589041 1.076640 2.137123 11 H 3.631449 4.192711 3.847496 2.130252 1.078975 12 H 2.140623 3.403303 3.887485 3.452604 2.385160 13 H 2.675368 2.152831 1.083476 1.713524 2.477776 14 H 2.356291 3.151215 3.393412 2.149174 1.078856 15 H 2.798522 2.273151 1.764522 1.072525 2.153171 16 H 2.148503 2.668383 2.488063 2.165755 1.711631 6 7 8 9 10 6 C 0.000000 7 H 2.149641 0.000000 8 H 3.417500 2.504951 0.000000 9 H 3.882431 4.297660 2.467746 0.000000 10 H 3.430985 4.949158 4.485458 2.954083 0.000000 11 H 2.479606 4.407824 5.223511 4.697956 2.443227 12 H 1.078168 2.462690 4.303888 4.960403 4.238682 13 H 2.489458 3.761831 3.110252 1.848745 1.922491 14 H 1.715582 2.880353 4.016229 4.330314 3.092639 15 H 2.930833 3.664528 2.955907 2.233018 1.847573 16 H 1.084295 3.105402 3.755537 3.504186 2.699739 11 12 13 14 15 11 H 0.000000 12 H 2.660002 0.000000 13 H 3.065940 3.513830 0.000000 14 H 1.865935 1.960062 3.112764 0.000000 15 H 3.090453 3.857638 1.925540 2.501197 0.000000 16 H 2.063282 1.863694 1.789648 2.143792 2.747402 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 0.866912 1.167363 -0.166740 2 6 0 1.557119 -0.060190 -0.182112 3 6 0 0.992629 -1.185132 0.388353 4 6 0 -1.053391 -1.141775 -0.293211 5 6 0 -1.683601 0.094141 -0.250448 6 6 0 -0.369977 1.270630 0.461116 7 1 0 1.280066 2.034488 -0.685548 8 1 0 2.513811 -0.145492 -0.704076 9 1 0 1.478644 -2.140319 0.315171 10 1 0 -1.469955 -1.972418 0.250535 11 1 0 -2.598543 0.193633 0.312731 12 1 0 -0.882304 2.219138 0.478455 13 1 0 0.089487 -1.119686 0.983309 14 1 0 -1.359489 0.899935 -0.890429 15 1 0 -0.193853 -1.312944 -0.911439 16 1 0 -0.716012 0.473448 1.109544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9483292 3.7837024 2.3890523 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 146.1828212695 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.004355 -0.000428 0.009379 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.205378753438 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0097 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 -0.022700660 0.007057065 -0.008145008 2 6 0.024639460 0.011069764 -0.004633125 3 6 0.005461229 -0.039346036 -0.034595326 4 6 -0.033693798 0.022789207 0.052338496 5 6 0.038540447 0.018022964 0.045938958 6 6 -0.003419306 -0.042087791 -0.047802703 7 1 0.002656441 0.001381507 0.000503583 8 1 -0.002862365 0.000801315 -0.000091180 9 1 0.001476399 0.003842606 0.000535287 10 1 0.003835334 0.001008398 0.002836639 11 1 -0.005343107 -0.000058994 0.000731216 12 1 -0.003951644 0.001451297 -0.004939179 13 1 0.011738549 0.007420103 -0.037910253 14 1 -0.012687930 0.000891469 0.045376256 15 1 0.002458237 0.000304854 0.041173460 16 1 -0.006147287 0.005452273 -0.051317123 ------------------------------------------------------------------- Cartesian Forces: Max 0.052338496 RMS 0.022786821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052701190 RMS 0.011155535 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01187 0.00914 0.01280 0.01364 0.01490 Eigenvalues --- 0.01720 0.01728 0.01918 0.02110 0.02388 Eigenvalues --- 0.02507 0.02865 0.03259 0.03670 0.04303 Eigenvalues --- 0.04692 0.05082 0.05833 0.06422 0.06665 Eigenvalues --- 0.07258 0.07721 0.08390 0.09940 0.10813 Eigenvalues --- 0.11015 0.11349 0.14304 0.19643 0.20826 Eigenvalues --- 0.23655 0.25157 0.26081 0.27392 0.27515 Eigenvalues --- 0.27734 0.28016 0.28933 0.45157 0.51655 Eigenvalues --- 0.53054 0.66907 Eigenvectors required to have negative eigenvalues: R19 D25 D29 A32 A22 1 -0.32843 -0.28164 0.23893 0.23380 -0.23324 A28 A30 A31 D34 A29 1 -0.23274 0.23213 0.22374 0.21657 0.20273 RFO step: Lambda0=1.238953846D-02 Lambda=-7.02316426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02566011 RMS(Int)= 0.00074756 Iteration 2 RMS(Cart)= 0.00067729 RMS(Int)= 0.00036841 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00036841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66143 0.02103 0.00000 0.00413 0.00395 2.66539 R2 2.62853 -0.00841 0.00000 -0.00099 -0.00108 2.62745 R3 2.06297 -0.00250 0.00000 -0.00285 -0.00285 2.06013 R4 2.61136 -0.00843 0.00000 -0.00521 -0.00530 2.60606 R5 2.06576 -0.00215 0.00000 -0.00220 -0.00220 2.06355 R6 2.02998 0.00155 0.00000 0.00193 0.00193 2.03192 R7 2.04747 0.00988 0.00000 0.00193 0.00200 2.04948 R8 3.33446 0.03977 0.00000 0.09187 0.09189 3.42635 R9 2.62290 -0.00726 0.00000 -0.00299 -0.00282 2.62008 R10 2.03455 0.00255 0.00000 0.00262 0.00262 2.03718 R11 3.23809 0.03307 0.00000 0.07359 0.07363 3.31172 R12 2.02678 0.00905 0.00000 -0.00060 -0.00048 2.02629 R13 2.03897 0.00261 0.00000 0.00408 0.00408 2.04305 R14 2.03874 0.01874 0.00000 -0.00308 -0.00299 2.03575 R15 3.23451 0.05270 0.00000 0.12192 0.12219 3.35671 R16 2.03744 0.00400 0.00000 0.00338 0.00338 2.04082 R17 3.24198 0.05264 0.00000 0.12611 0.12590 3.36788 R18 2.04902 0.01448 0.00000 -0.00090 -0.00091 2.04811 R19 3.63874 0.01722 0.00000 0.14919 0.14906 3.78780 A1 2.10068 0.00297 0.00000 0.00191 0.00169 2.10236 A2 2.09632 -0.00349 0.00000 -0.00247 -0.00240 2.09392 A3 2.08528 0.00039 0.00000 -0.00003 0.00002 2.08529 A4 2.10001 0.00581 0.00000 0.00143 0.00121 2.10122 A5 2.09685 -0.00494 0.00000 -0.00301 -0.00297 2.09388 A6 2.08414 -0.00105 0.00000 0.00057 0.00063 2.08477 A7 2.10705 0.00305 0.00000 0.00514 0.00519 2.11224 A8 2.11533 0.00161 0.00000 0.00451 0.00403 2.11936 A9 1.60035 0.01091 0.00000 0.02460 0.02477 1.62512 A10 2.05811 -0.00461 0.00000 -0.01128 -0.01109 2.04702 A11 1.76158 -0.00146 0.00000 -0.04374 -0.04369 1.71790 A12 2.08950 0.00531 0.00000 0.00202 0.00175 2.09125 A13 1.84254 0.00110 0.00000 -0.02167 -0.02173 1.82081 A14 2.12204 -0.00025 0.00000 0.00653 0.00720 2.12925 A15 1.46235 0.00188 0.00000 -0.01292 -0.01278 1.44957 A16 2.06925 -0.00474 0.00000 -0.00984 -0.01043 2.05882 A17 2.07511 0.00391 0.00000 -0.00339 -0.00359 2.07152 A18 2.10643 -0.00007 0.00000 0.00504 0.00350 2.10993 A19 1.53592 0.01172 0.00000 0.03413 0.03390 1.56982 A20 2.08921 -0.00401 0.00000 -0.00979 -0.00942 2.07979 A21 1.61501 -0.00036 0.00000 -0.04063 -0.04045 1.57456 A22 1.70721 -0.00983 0.00000 0.05407 0.05386 1.76107 A23 2.08877 0.00347 0.00000 -0.00139 -0.00181 2.08696 A24 1.71252 0.00352 0.00000 -0.01855 -0.01866 1.69386 A25 2.09340 -0.00034 0.00000 -0.00050 -0.00036 2.09304 A26 1.49942 0.00614 0.00000 0.02169 0.02185 1.52127 A27 2.07776 -0.00348 0.00000 -0.01061 -0.01197 2.06579 A28 1.69934 -0.00803 0.00000 0.05070 0.05067 1.75002 A29 1.71743 0.01071 0.00000 -0.04193 -0.04216 1.67527 A30 1.43774 0.00836 0.00000 -0.05334 -0.05318 1.38456 A31 1.67369 0.00741 0.00000 -0.04967 -0.04974 1.62395 A32 1.43858 0.00938 0.00000 -0.05170 -0.05169 1.38689 D1 0.03709 0.00355 0.00000 0.00710 0.00694 0.04403 D2 3.10727 0.00067 0.00000 -0.00948 -0.00953 3.09774 D3 -3.05832 0.00678 0.00000 0.02227 0.02207 -3.03625 D4 0.01186 0.00390 0.00000 0.00569 0.00560 0.01747 D5 3.12641 0.00263 0.00000 0.00030 0.00018 3.12659 D6 -1.58759 0.01225 0.00000 0.01468 0.01462 -1.57297 D7 0.21696 0.00481 0.00000 0.06318 0.06304 0.27999 D8 -0.06108 -0.00068 0.00000 -0.01484 -0.01494 -0.07602 D9 1.50811 0.00894 0.00000 -0.00046 -0.00051 1.50760 D10 -2.97053 0.00150 0.00000 0.04804 0.04791 -2.92262 D11 3.05990 0.00014 0.00000 -0.01821 -0.01808 3.04182 D12 -0.16215 0.00066 0.00000 -0.04303 -0.04301 -0.20516 D13 1.24853 -0.00544 0.00000 0.01711 0.01706 1.26559 D14 -0.01080 0.00316 0.00000 -0.00161 -0.00156 -0.01235 D15 3.05034 0.00368 0.00000 -0.02643 -0.02649 3.02385 D16 -1.82217 -0.00242 0.00000 0.03371 0.03359 -1.78858 D17 1.45202 0.00223 0.00000 0.03474 0.03485 1.48687 D18 -1.76785 0.00307 0.00000 0.01130 0.01152 -1.75633 D19 -2.02069 0.00596 0.00000 0.03182 0.03126 -1.98943 D20 2.13746 0.00036 0.00000 0.02724 0.02710 2.16456 D21 -0.02470 -0.00199 0.00000 -0.01003 -0.01000 -0.03470 D22 -2.99707 -0.00050 0.00000 0.04587 0.04615 -2.95092 D23 1.57736 0.00398 0.00000 -0.03758 -0.03751 1.53985 D24 -1.62519 -0.00644 0.00000 0.01728 0.01718 -1.60800 D25 1.68564 -0.00495 0.00000 0.07319 0.07333 1.75896 D26 -0.02312 -0.00047 0.00000 -0.01027 -0.01033 -0.03345 D27 3.04145 0.00276 0.00000 -0.03077 -0.03093 3.01053 D28 0.06909 0.00425 0.00000 0.02514 0.02522 0.09431 D29 -1.63967 0.00873 0.00000 -0.05832 -0.05843 -1.69810 D30 -2.01551 0.00915 0.00000 0.01280 0.01341 -2.00210 D31 2.18784 0.00312 0.00000 0.01470 0.01505 2.20288 D32 1.76595 -0.00731 0.00000 -0.01281 -0.01227 1.75368 D33 -1.45023 -0.00219 0.00000 -0.03283 -0.03233 -1.48256 D34 -1.59720 -0.00501 0.00000 -0.06739 -0.06783 -1.66502 D35 1.71498 -0.00427 0.00000 -0.01167 -0.01199 1.70299 D36 0.01415 0.00284 0.00000 0.00591 0.00594 0.02009 D37 2.08440 -0.00354 0.00000 0.00182 0.00331 2.08772 D38 -2.12456 0.00075 0.00000 0.00012 0.00061 -2.12395 D39 -0.02239 -0.00470 0.00000 -0.01023 -0.01064 -0.03303 D40 2.10334 -0.00620 0.00000 -0.00257 -0.00301 2.10033 D41 -2.09556 -0.00194 0.00000 -0.00127 -0.00235 -2.09791 D42 -0.02232 -0.00470 0.00000 -0.01016 -0.01055 -0.03286 D43 -1.79788 0.00380 0.00000 -0.00369 -0.00382 -1.80171 D44 1.57439 0.00505 0.00000 0.05758 0.05695 1.63135 D45 0.01406 0.00286 0.00000 0.00584 0.00586 0.01992 Item Value Threshold Converged? Maximum Force 0.052701 0.000450 NO RMS Force 0.011156 0.000300 NO Maximum Displacement 0.125620 0.001800 NO RMS Displacement 0.025837 0.001200 NO Predicted change in Energy=-1.891074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.594734 -0.497134 0.436986 2 6 0 5.005158 -0.488096 0.441744 3 6 0 5.694945 0.703593 0.518577 4 6 0 4.671088 1.817795 2.052892 5 6 0 3.287560 1.757430 1.985399 6 6 0 2.882231 0.696650 0.456931 7 1 0 3.056025 -1.444124 0.475457 8 1 0 5.556633 -1.430247 0.467446 9 1 0 6.765777 0.718852 0.614682 10 1 0 5.170290 2.770501 1.980138 11 1 0 2.731705 2.680077 1.892639 12 1 0 1.802676 0.673417 0.438890 13 1 0 5.193861 1.656524 0.387986 14 1 0 2.761067 0.849540 2.228425 15 1 0 5.267984 0.952184 2.263114 16 1 0 3.381239 1.628171 0.216294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410461 0.000000 3 C 2.420597 1.379069 0.000000 4 C 3.021355 2.832760 2.154960 0.000000 5 C 2.752271 3.221087 3.009593 1.386488 0.000000 6 C 1.390387 2.431187 2.813398 2.646520 1.904144 7 H 1.090173 2.171231 3.402712 3.966969 3.547320 8 H 2.172711 1.091986 2.138928 3.721236 4.196922 9 H 3.400840 2.141591 1.075244 2.768364 3.880142 10 H 3.942224 3.607267 2.585253 1.078028 2.137992 11 H 3.599779 4.160649 3.817765 2.128478 1.081137 12 H 2.140482 3.406613 3.893202 3.484593 2.402427 13 H 2.682881 2.153577 1.084536 1.752487 2.489155 14 H 2.391189 3.165034 3.398901 2.148606 1.077275 15 H 2.869675 2.336851 1.813148 1.072269 2.155836 16 H 2.147372 2.677037 2.509872 2.252279 1.776293 6 7 8 9 10 6 C 0.000000 7 H 2.147896 0.000000 8 H 3.417049 2.500659 0.000000 9 H 3.886811 4.296523 2.470290 0.000000 10 H 3.443287 4.949468 4.481493 2.935866 0.000000 11 H 2.453141 4.372942 5.187114 4.664044 2.441829 12 H 1.079956 2.460934 4.303302 4.966421 4.256057 13 H 2.503946 3.767228 3.109030 1.844326 1.943308 14 H 1.782204 2.901860 4.014183 4.319600 3.091293 15 H 3.003234 3.718974 2.997285 2.239454 1.842796 16 H 1.083811 3.100310 3.761560 3.527133 2.759848 11 12 13 14 15 11 H 0.000000 12 H 2.646349 0.000000 13 H 3.061675 3.531179 0.000000 14 H 1.861312 2.037638 3.155460 0.000000 15 H 3.091210 3.926049 2.004419 2.509257 0.000000 16 H 2.082914 1.858216 1.820956 2.244894 2.864653 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 0.885955 1.154629 -0.172809 2 6 0 1.550576 -0.089394 -0.182103 3 6 0 0.964684 -1.197706 0.392533 4 6 0 -1.078968 -1.137595 -0.288443 5 6 0 -1.662922 0.119457 -0.254315 6 6 0 -0.343968 1.291864 0.460937 7 1 0 1.308485 2.001903 -0.713245 8 1 0 2.496265 -0.198656 -0.717049 9 1 0 1.418888 -2.168992 0.312208 10 1 0 -1.508195 -1.943807 0.284210 11 1 0 -2.564277 0.257426 0.326530 12 1 0 -0.833767 2.254305 0.471343 13 1 0 0.085236 -1.110563 1.021179 14 1 0 -1.361141 0.888434 -0.945780 15 1 0 -0.256198 -1.364433 -0.937562 16 1 0 -0.677439 0.536856 1.163365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8824033 3.8056552 2.3930269 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 145.9369464630 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.004064 -0.001296 0.009500 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.186195396587 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0088 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 -0.017023843 0.005859658 -0.007147257 2 6 0.018128615 0.008771859 -0.002406319 3 6 0.004156371 -0.030543268 -0.029844061 4 6 -0.027583230 0.017529166 0.042503712 5 6 0.031093533 0.012873306 0.037902557 6 6 -0.002193013 -0.032279645 -0.040166727 7 1 0.002269161 0.000686813 0.000437135 8 1 -0.002514025 0.000230467 -0.000156993 9 1 0.001114045 0.003157685 0.000424996 10 1 0.003237622 0.000568461 0.002104667 11 1 -0.004697711 -0.000558829 0.000779327 12 1 -0.002770717 0.001682048 -0.003221043 13 1 0.010471489 0.005881968 -0.033736762 14 1 -0.010218745 0.001332642 0.038878039 15 1 0.002228583 0.000420482 0.036018024 16 1 -0.005698134 0.004387185 -0.042369295 ------------------------------------------------------------------- Cartesian Forces: Max 0.042503712 RMS 0.018743635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043864498 RMS 0.009077764 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01216 0.00915 0.01281 0.01361 0.01483 Eigenvalues --- 0.01714 0.01725 0.01914 0.02099 0.02378 Eigenvalues --- 0.02500 0.02858 0.03239 0.03662 0.04267 Eigenvalues --- 0.04638 0.04898 0.05786 0.06378 0.06616 Eigenvalues --- 0.07183 0.07694 0.08303 0.09831 0.10786 Eigenvalues --- 0.10988 0.11294 0.14253 0.19487 0.20670 Eigenvalues --- 0.23603 0.25009 0.26064 0.27384 0.27502 Eigenvalues --- 0.27729 0.28007 0.28861 0.45041 0.51612 Eigenvalues --- 0.52968 0.66762 Eigenvectors required to have negative eigenvalues: R19 D25 A28 A32 D29 1 -0.32750 -0.28486 -0.23860 0.23855 0.23722 A30 A22 D34 A31 A29 1 0.23628 -0.23618 0.22151 0.22018 0.19911 RFO step: Lambda0=6.654980564D-03 Lambda=-5.58995554D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02422516 RMS(Int)= 0.00057324 Iteration 2 RMS(Cart)= 0.00052962 RMS(Int)= 0.00027494 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00027494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66539 0.01556 0.00000 0.00466 0.00454 2.66992 R2 2.62745 -0.00644 0.00000 -0.00275 -0.00277 2.62468 R3 2.06013 -0.00170 0.00000 -0.00185 -0.00185 2.05827 R4 2.60606 -0.00613 0.00000 -0.00562 -0.00573 2.60034 R5 2.06355 -0.00147 0.00000 -0.00147 -0.00147 2.06208 R6 2.03192 0.00119 0.00000 0.00169 0.00169 2.03361 R7 2.04948 0.00690 0.00000 -0.00019 -0.00015 2.04933 R8 3.42635 0.03301 0.00000 0.09910 0.09904 3.52539 R9 2.62008 -0.00562 0.00000 -0.00444 -0.00431 2.61577 R10 2.03718 0.00186 0.00000 0.00195 0.00195 2.03913 R11 3.31172 0.02825 0.00000 0.08708 0.08707 3.39879 R12 2.02629 0.00656 0.00000 -0.00045 -0.00040 2.02589 R13 2.04305 0.00187 0.00000 0.00327 0.00327 2.04632 R14 2.03575 0.01352 0.00000 -0.00303 -0.00293 2.03282 R15 3.35671 0.04341 0.00000 0.13006 0.13028 3.48699 R16 2.04082 0.00279 0.00000 0.00254 0.00254 2.04336 R17 3.36788 0.04386 0.00000 0.13516 0.13502 3.50290 R18 2.04811 0.01043 0.00000 -0.00192 -0.00194 2.04617 R19 3.78780 0.01527 0.00000 0.14226 0.14224 3.93004 A1 2.10236 0.00263 0.00000 0.00241 0.00229 2.10465 A2 2.09392 -0.00333 0.00000 -0.00460 -0.00457 2.08935 A3 2.08529 0.00056 0.00000 0.00142 0.00143 2.08672 A4 2.10122 0.00467 0.00000 0.00202 0.00184 2.10305 A5 2.09388 -0.00438 0.00000 -0.00519 -0.00514 2.08875 A6 2.08477 -0.00045 0.00000 0.00220 0.00226 2.08703 A7 2.11224 0.00272 0.00000 0.00559 0.00563 2.11787 A8 2.11936 0.00128 0.00000 0.00376 0.00350 2.12286 A9 1.62512 0.00818 0.00000 0.01913 0.01912 1.64424 A10 2.04702 -0.00393 0.00000 -0.01107 -0.01102 2.03600 A11 1.71790 -0.00106 0.00000 -0.03516 -0.03504 1.68285 A12 2.09125 0.00453 0.00000 0.00404 0.00387 2.09512 A13 1.82081 0.00136 0.00000 -0.01396 -0.01401 1.80680 A14 2.12925 -0.00006 0.00000 0.00603 0.00646 2.13571 A15 1.44957 0.00139 0.00000 -0.01347 -0.01328 1.43630 A16 2.05882 -0.00416 0.00000 -0.01142 -0.01180 2.04702 A17 2.07152 0.00360 0.00000 -0.00020 -0.00039 2.07113 A18 2.10993 -0.00005 0.00000 0.00377 0.00260 2.11253 A19 1.56982 0.00869 0.00000 0.02694 0.02665 1.59647 A20 2.07979 -0.00368 0.00000 -0.01319 -0.01292 2.06688 A21 1.57456 -0.00021 0.00000 -0.03371 -0.03349 1.54108 A22 1.76107 -0.00745 0.00000 0.04865 0.04846 1.80953 A23 2.08696 0.00306 0.00000 0.00024 -0.00006 2.08690 A24 1.69386 0.00287 0.00000 -0.01636 -0.01643 1.67743 A25 2.09304 -0.00009 0.00000 0.00043 0.00060 2.09364 A26 1.52127 0.00442 0.00000 0.01442 0.01458 1.53585 A27 2.06579 -0.00320 0.00000 -0.01329 -0.01416 2.05163 A28 1.75002 -0.00630 0.00000 0.04501 0.04496 1.79497 A29 1.67527 0.00836 0.00000 -0.03506 -0.03522 1.64005 A30 1.38456 0.00638 0.00000 -0.04821 -0.04806 1.33649 A31 1.62395 0.00597 0.00000 -0.04029 -0.04035 1.58360 A32 1.38689 0.00723 0.00000 -0.04586 -0.04584 1.34105 D1 0.04403 0.00231 0.00000 0.00434 0.00424 0.04826 D2 3.09774 0.00029 0.00000 -0.00847 -0.00847 3.08927 D3 -3.03625 0.00499 0.00000 0.01889 0.01872 -3.01753 D4 0.01747 0.00297 0.00000 0.00609 0.00601 0.02348 D5 3.12659 0.00233 0.00000 0.00424 0.00409 3.13068 D6 -1.57297 0.00948 0.00000 0.01165 0.01159 -1.56137 D7 0.27999 0.00376 0.00000 0.05500 0.05488 0.33488 D8 -0.07602 -0.00047 0.00000 -0.01045 -0.01058 -0.08660 D9 1.50760 0.00668 0.00000 -0.00305 -0.00308 1.50453 D10 -2.92262 0.00096 0.00000 0.04030 0.04021 -2.88241 D11 3.04182 0.00005 0.00000 -0.01449 -0.01440 3.02742 D12 -0.20516 0.00065 0.00000 -0.03496 -0.03493 -0.24009 D13 1.26559 -0.00431 0.00000 0.01406 0.01401 1.27960 D14 -0.01235 0.00226 0.00000 -0.00137 -0.00134 -0.01369 D15 3.02385 0.00285 0.00000 -0.02185 -0.02186 3.00199 D16 -1.78858 -0.00210 0.00000 0.02717 0.02707 -1.76151 D17 1.48687 0.00131 0.00000 0.02559 0.02570 1.51256 D18 -1.75633 0.00226 0.00000 0.00678 0.00701 -1.74932 D19 -1.98943 0.00499 0.00000 0.02813 0.02788 -1.96155 D20 2.16456 0.00066 0.00000 0.02393 0.02393 2.18849 D21 -0.03470 -0.00153 0.00000 -0.00985 -0.00987 -0.04457 D22 -2.95092 -0.00042 0.00000 0.04054 0.04075 -2.91017 D23 1.53985 0.00300 0.00000 -0.03354 -0.03346 1.50639 D24 -1.60800 -0.00511 0.00000 0.01303 0.01289 -1.59512 D25 1.75896 -0.00401 0.00000 0.06341 0.06350 1.82246 D26 -0.03345 -0.00059 0.00000 -0.01066 -0.01071 -0.04416 D27 3.01053 0.00217 0.00000 -0.02729 -0.02744 2.98309 D28 0.09431 0.00328 0.00000 0.02310 0.02318 0.11748 D29 -1.69810 0.00669 0.00000 -0.05098 -0.05104 -1.74914 D30 -2.00210 0.00755 0.00000 0.01586 0.01628 -1.98582 D31 2.20288 0.00255 0.00000 0.01475 0.01498 2.21786 D32 1.75368 -0.00553 0.00000 -0.00756 -0.00712 1.74656 D33 -1.48256 -0.00145 0.00000 -0.02389 -0.02344 -1.50600 D34 -1.66502 -0.00349 0.00000 -0.05735 -0.05775 -1.72277 D35 1.70299 -0.00331 0.00000 -0.00839 -0.00884 1.69416 D36 0.02009 0.00222 0.00000 0.00619 0.00617 0.02626 D37 2.08772 -0.00287 0.00000 0.00411 0.00515 2.09287 D38 -2.12395 0.00076 0.00000 0.00398 0.00431 -2.11963 D39 -0.03303 -0.00391 0.00000 -0.01151 -0.01189 -0.04492 D40 2.10033 -0.00481 0.00000 -0.00399 -0.00431 2.09602 D41 -2.09791 -0.00119 0.00000 -0.00231 -0.00306 -2.10098 D42 -0.03286 -0.00390 0.00000 -0.01139 -0.01175 -0.04461 D43 -1.80171 0.00286 0.00000 -0.00323 -0.00346 -1.80516 D44 1.63135 0.00324 0.00000 0.04469 0.04403 1.67538 D45 0.01992 0.00224 0.00000 0.00609 0.00605 0.02597 Item Value Threshold Converged? Maximum Force 0.043864 0.000450 NO RMS Force 0.009078 0.000300 NO Maximum Displacement 0.120103 0.001800 NO RMS Displacement 0.024360 0.001200 NO Predicted change in Energy=-1.694407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.587917 -0.490877 0.424374 2 6 0 5.000732 -0.483700 0.433564 3 6 0 5.692499 0.702909 0.516638 4 6 0 4.678991 1.817152 2.069728 5 6 0 3.299074 1.739444 1.993430 6 6 0 2.874970 0.700978 0.441319 7 1 0 3.052552 -1.438036 0.475494 8 1 0 5.545574 -1.428467 0.469593 9 1 0 6.762578 0.720355 0.629337 10 1 0 5.172003 2.772829 1.980304 11 1 0 2.732345 2.655843 1.885590 12 1 0 1.794090 0.676513 0.423680 13 1 0 5.204490 1.658115 0.357015 14 1 0 2.776784 0.845915 2.286686 15 1 0 5.288606 0.970996 2.318111 16 1 0 3.359767 1.625164 0.152739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412862 0.000000 3 C 2.421343 1.376039 0.000000 4 C 3.037208 2.841561 2.163522 0.000000 5 C 2.742207 3.204869 2.997299 1.384208 0.000000 6 C 1.388920 2.433595 2.818536 2.674333 1.915026 7 H 1.089192 2.169774 3.399214 3.972800 3.530053 8 H 2.171069 1.091208 2.136952 3.720946 4.171869 9 H 3.404051 2.142936 1.076139 2.760258 3.859423 10 H 3.947407 3.609254 2.588011 1.079062 2.139140 11 H 3.573374 4.136506 3.801380 2.127614 1.082866 12 H 2.140237 3.410094 3.899607 3.511864 2.420520 13 H 2.689983 2.152846 1.084459 1.798563 2.512982 14 H 2.431698 3.185573 3.413930 2.146803 1.075723 15 H 2.935244 2.398026 1.865558 1.072056 2.157352 16 H 2.145569 2.686808 2.534682 2.334965 1.845233 6 7 8 9 10 6 C 0.000000 7 H 2.146644 0.000000 8 H 3.415766 2.493047 0.000000 9 H 3.892200 4.294952 2.474682 0.000000 10 H 3.455054 4.948525 4.480255 2.927061 0.000000 11 H 2.434699 4.341744 5.157605 4.644035 2.444298 12 H 1.081301 2.461245 4.301939 4.972936 4.269417 13 H 2.519897 3.772403 3.107410 1.838802 1.969444 14 H 1.853652 2.927951 4.017566 4.318463 3.089327 15 H 3.069348 3.768105 3.039815 2.255520 1.836930 16 H 1.082787 3.095440 3.768662 3.553160 2.818036 11 12 13 14 15 11 H 0.000000 12 H 2.633486 0.000000 13 H 3.073028 3.549481 0.000000 14 H 1.854371 2.113097 3.205785 0.000000 15 H 3.091967 3.985880 2.079690 2.515131 0.000000 16 H 2.111570 1.850593 1.856291 2.345385 2.972742 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 0.904902 1.140692 -0.179857 2 6 0 1.544514 -0.119084 -0.186253 3 6 0 0.943139 -1.210545 0.397310 4 6 0 -1.109326 -1.130219 -0.282219 5 6 0 -1.648685 0.144369 -0.258782 6 6 0 -0.313640 1.311387 0.464437 7 1 0 1.335069 1.967383 -0.743665 8 1 0 2.476851 -0.248828 -0.738203 9 1 0 1.366847 -2.195976 0.310869 10 1 0 -1.546486 -1.912918 0.318322 11 1 0 -2.534866 0.322553 0.337483 12 1 0 -0.783727 2.285153 0.467720 13 1 0 0.089800 -1.104140 1.058022 14 1 0 -1.370947 0.877808 -0.995062 15 1 0 -0.324357 -1.408912 -0.957095 16 1 0 -0.633606 0.598281 1.213789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8210487 3.8068968 2.3910620 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 145.6294300826 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.003804 -0.002262 0.009561 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169015562806 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0080 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 -0.013027026 0.005094581 -0.006072045 2 6 0.013454481 0.006944636 -0.000750204 3 6 0.003350911 -0.023550198 -0.025595540 4 6 -0.022748854 0.013410761 0.034218032 5 6 0.024965886 0.009564785 0.031260903 6 6 -0.001199040 -0.025200147 -0.033815049 7 1 0.001857156 0.000226192 0.000420580 8 1 -0.002099194 -0.000107399 -0.000163765 9 1 0.000809736 0.002444956 0.000318888 10 1 0.002640190 0.000213655 0.001301208 11 1 -0.003981938 -0.000865710 0.000675904 12 1 -0.001890019 0.001745099 -0.001757523 13 1 0.009164266 0.004688126 -0.029301530 14 1 -0.008263802 0.001193804 0.032323817 15 1 0.001867814 0.000418157 0.030989492 16 1 -0.004900568 0.003778704 -0.034053170 ------------------------------------------------------------------- Cartesian Forces: Max 0.034218032 RMS 0.015353379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035936669 RMS 0.007326911 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00894 0.00915 0.01277 0.01357 0.01475 Eigenvalues --- 0.01708 0.01719 0.01903 0.02087 0.02369 Eigenvalues --- 0.02493 0.02852 0.03219 0.03649 0.04215 Eigenvalues --- 0.04479 0.04683 0.05741 0.06323 0.06572 Eigenvalues --- 0.07077 0.07624 0.08182 0.09608 0.10757 Eigenvalues --- 0.10958 0.11235 0.14199 0.19314 0.20506 Eigenvalues --- 0.23524 0.24814 0.26042 0.27371 0.27492 Eigenvalues --- 0.27722 0.27997 0.28789 0.44989 0.51567 Eigenvalues --- 0.52887 0.66680 Eigenvectors required to have negative eigenvalues: R19 D25 A28 A32 A30 1 -0.32260 -0.28631 -0.23922 0.23869 0.23631 A22 D29 D34 A31 A29 1 -0.23561 0.23444 0.22917 0.21810 0.19537 RFO step: Lambda0=4.882530114D-03 Lambda=-4.49206547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02391735 RMS(Int)= 0.00052489 Iteration 2 RMS(Cart)= 0.00050084 RMS(Int)= 0.00025966 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66992 0.01165 0.00000 0.00277 0.00264 2.67256 R2 2.62468 -0.00521 0.00000 -0.00195 -0.00198 2.62270 R3 2.05827 -0.00109 0.00000 -0.00101 -0.00101 2.05727 R4 2.60034 -0.00454 0.00000 -0.00394 -0.00405 2.59629 R5 2.06208 -0.00096 0.00000 -0.00088 -0.00088 2.06120 R6 2.03361 0.00088 0.00000 0.00128 0.00128 2.03489 R7 2.04933 0.00487 0.00000 -0.00140 -0.00134 2.04799 R8 3.52539 0.02709 0.00000 0.09993 0.09986 3.62525 R9 2.61577 -0.00461 0.00000 -0.00260 -0.00246 2.61331 R10 2.03913 0.00129 0.00000 0.00124 0.00124 2.04037 R11 3.39879 0.02383 0.00000 0.08991 0.08992 3.48872 R12 2.02589 0.00485 0.00000 -0.00030 -0.00025 2.02565 R13 2.04632 0.00128 0.00000 0.00264 0.00264 2.04896 R14 2.03282 0.00994 0.00000 -0.00100 -0.00089 2.03193 R15 3.48699 0.03513 0.00000 0.12747 0.12767 3.61465 R16 2.04336 0.00188 0.00000 0.00212 0.00212 2.04548 R17 3.50290 0.03594 0.00000 0.13439 0.13428 3.63718 R18 2.04617 0.00766 0.00000 -0.00087 -0.00089 2.04528 R19 3.93004 0.01331 0.00000 0.14395 0.14391 4.07395 A1 2.10465 0.00225 0.00000 0.00220 0.00207 2.10672 A2 2.08935 -0.00298 0.00000 -0.00423 -0.00420 2.08515 A3 2.08672 0.00058 0.00000 0.00112 0.00113 2.08785 A4 2.10305 0.00372 0.00000 0.00147 0.00127 2.10432 A5 2.08875 -0.00373 0.00000 -0.00478 -0.00472 2.08403 A6 2.08703 -0.00010 0.00000 0.00226 0.00233 2.08936 A7 2.11787 0.00228 0.00000 0.00449 0.00451 2.12238 A8 2.12286 0.00102 0.00000 0.00307 0.00288 2.12574 A9 1.64424 0.00593 0.00000 0.01519 0.01512 1.65937 A10 2.03600 -0.00320 0.00000 -0.00939 -0.00935 2.02665 A11 1.68285 -0.00071 0.00000 -0.03315 -0.03301 1.64984 A12 2.09512 0.00376 0.00000 0.00336 0.00320 2.09831 A13 1.80680 0.00147 0.00000 -0.01265 -0.01269 1.79410 A14 2.13571 0.00004 0.00000 0.00572 0.00610 2.14180 A15 1.43630 0.00093 0.00000 -0.01527 -0.01509 1.42120 A16 2.04702 -0.00351 0.00000 -0.01052 -0.01083 2.03619 A17 2.07113 0.00320 0.00000 0.00009 -0.00011 2.07102 A18 2.11253 -0.00001 0.00000 0.00223 0.00109 2.11362 A19 1.59647 0.00629 0.00000 0.02343 0.02312 1.61959 A20 2.06688 -0.00323 0.00000 -0.01350 -0.01316 2.05372 A21 1.54108 -0.00014 0.00000 -0.03414 -0.03389 1.50719 A22 1.80953 -0.00561 0.00000 0.04981 0.04962 1.85915 A23 2.08690 0.00261 0.00000 -0.00045 -0.00070 2.08620 A24 1.67743 0.00227 0.00000 -0.01800 -0.01805 1.65938 A25 2.09364 0.00012 0.00000 0.00132 0.00153 2.09517 A26 1.53585 0.00303 0.00000 0.01063 0.01077 1.54662 A27 2.05163 -0.00276 0.00000 -0.01376 -0.01447 2.03716 A28 1.79497 -0.00497 0.00000 0.04529 0.04520 1.84018 A29 1.64005 0.00644 0.00000 -0.03570 -0.03586 1.60419 A30 1.33649 0.00484 0.00000 -0.04949 -0.04933 1.28717 A31 1.58360 0.00476 0.00000 -0.04022 -0.04026 1.54334 A32 1.34105 0.00559 0.00000 -0.04616 -0.04613 1.29493 D1 0.04826 0.00139 0.00000 0.00344 0.00337 0.05164 D2 3.08927 0.00005 0.00000 -0.00855 -0.00854 3.08073 D3 -3.01753 0.00358 0.00000 0.01741 0.01727 -3.00026 D4 0.02348 0.00224 0.00000 0.00542 0.00536 0.02884 D5 3.13068 0.00210 0.00000 0.00588 0.00573 3.13641 D6 -1.56137 0.00720 0.00000 0.00786 0.00782 -1.55355 D7 0.33488 0.00276 0.00000 0.05076 0.05066 0.38554 D8 -0.08660 -0.00024 0.00000 -0.00830 -0.00841 -0.09502 D9 1.50453 0.00486 0.00000 -0.00632 -0.00633 1.49820 D10 -2.88241 0.00042 0.00000 0.03658 0.03651 -2.84590 D11 3.02742 0.00000 0.00000 -0.01433 -0.01427 3.01315 D12 -0.24009 0.00070 0.00000 -0.03288 -0.03284 -0.27292 D13 1.27960 -0.00332 0.00000 0.01453 0.01449 1.29409 D14 -0.01369 0.00155 0.00000 -0.00194 -0.00192 -0.01561 D15 3.00199 0.00225 0.00000 -0.02049 -0.02048 2.98151 D16 -1.76151 -0.00178 0.00000 0.02692 0.02685 -1.73466 D17 1.51256 0.00057 0.00000 0.02265 0.02274 1.53531 D18 -1.74932 0.00161 0.00000 0.00583 0.00604 -1.74328 D19 -1.96155 0.00412 0.00000 0.02614 0.02597 -1.93558 D20 2.18849 0.00084 0.00000 0.02408 0.02407 2.21256 D21 -0.04457 -0.00116 0.00000 -0.00999 -0.01001 -0.05458 D22 -2.91017 -0.00049 0.00000 0.03835 0.03853 -2.87164 D23 1.50639 0.00216 0.00000 -0.03611 -0.03602 1.47037 D24 -1.59512 -0.00396 0.00000 0.01447 0.01433 -1.58079 D25 1.82246 -0.00328 0.00000 0.06282 0.06287 1.88534 D26 -0.04416 -0.00063 0.00000 -0.01164 -0.01168 -0.05584 D27 2.98309 0.00174 0.00000 -0.02593 -0.02608 2.95701 D28 0.11748 0.00241 0.00000 0.02242 0.02246 0.13994 D29 -1.74914 0.00506 0.00000 -0.05204 -0.05210 -1.80124 D30 -1.98582 0.00613 0.00000 0.01625 0.01661 -1.96921 D31 2.21786 0.00211 0.00000 0.01557 0.01574 2.23360 D32 1.74656 -0.00406 0.00000 -0.00446 -0.00402 1.74254 D33 -1.50600 -0.00079 0.00000 -0.01915 -0.01873 -1.52473 D34 -1.72277 -0.00229 0.00000 -0.05597 -0.05639 -1.77916 D35 1.69416 -0.00261 0.00000 -0.00982 -0.01030 1.68386 D36 0.02626 0.00170 0.00000 0.00605 0.00605 0.03231 D37 2.09287 -0.00233 0.00000 0.00666 0.00765 2.10052 D38 -2.11963 0.00074 0.00000 0.00585 0.00621 -2.11343 D39 -0.04492 -0.00320 0.00000 -0.01204 -0.01243 -0.05736 D40 2.09602 -0.00365 0.00000 -0.00418 -0.00449 2.09153 D41 -2.10098 -0.00067 0.00000 -0.00390 -0.00455 -2.10553 D42 -0.04461 -0.00319 0.00000 -0.01184 -0.01220 -0.05682 D43 -1.80516 0.00217 0.00000 -0.00244 -0.00272 -1.80788 D44 1.67538 0.00179 0.00000 0.03903 0.03841 1.71379 D45 0.02597 0.00172 0.00000 0.00590 0.00588 0.03186 Item Value Threshold Converged? Maximum Force 0.035937 0.000450 NO RMS Force 0.007327 0.000300 NO Maximum Displacement 0.115826 0.001800 NO RMS Displacement 0.024049 0.001200 NO Predicted change in Energy=-1.369302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.581942 -0.483212 0.413048 2 6 0 4.996126 -0.478859 0.426803 3 6 0 5.690412 0.703554 0.513178 4 6 0 4.686529 1.814687 2.086070 5 6 0 3.309528 1.718945 2.001635 6 6 0 2.869425 0.707741 0.424877 7 1 0 3.048610 -1.430064 0.477919 8 1 0 5.534155 -1.426451 0.474918 9 1 0 6.759288 0.722173 0.642358 10 1 0 5.172315 2.772986 1.978981 11 1 0 2.731617 2.628025 1.878256 12 1 0 1.787419 0.682286 0.409128 13 1 0 5.215949 1.659438 0.324288 14 1 0 2.791823 0.840690 2.343422 15 1 0 5.308261 0.989379 2.371275 16 1 0 3.339573 1.623817 0.091446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414258 0.000000 3 C 2.421587 1.373897 0.000000 4 C 3.049501 2.847696 2.171725 0.000000 5 C 2.728977 3.186699 2.985822 1.382905 0.000000 6 C 1.387872 2.435340 2.822371 2.699400 1.924160 7 H 1.088659 2.167999 3.395980 3.974586 3.507997 8 H 2.169023 1.090742 2.136071 3.717425 4.144073 9 H 3.406034 2.144221 1.076815 2.752131 3.839536 10 H 3.947690 3.607602 2.588349 1.079719 2.140442 11 H 3.542554 4.109434 3.784376 2.127531 1.084266 12 H 2.139794 3.412386 3.904438 3.535436 2.434658 13 H 2.696073 2.152010 1.083748 1.846149 2.539975 14 H 2.470496 3.205245 3.430805 2.145883 1.075253 15 H 2.997225 2.456446 1.918400 1.071926 2.159591 16 H 2.145167 2.697754 2.559528 2.414383 1.912792 6 7 8 9 10 6 C 0.000000 7 H 2.145956 0.000000 8 H 3.414390 2.485549 0.000000 9 H 3.895965 4.292819 2.479026 0.000000 10 H 3.461759 4.942563 4.475310 2.917341 0.000000 11 H 2.412217 4.304592 5.124680 4.624052 2.447073 12 H 1.082421 2.461170 4.299899 4.977497 4.277030 13 H 2.534170 3.777033 3.105906 1.833448 1.994969 14 H 1.924711 2.949977 4.018907 4.318385 3.087609 15 H 3.133003 3.813728 3.079518 2.272891 1.831291 16 H 1.082317 3.091958 3.777217 3.579234 2.870944 11 12 13 14 15 11 H 0.000000 12 H 2.614526 0.000000 13 H 3.086241 3.566068 0.000000 14 H 1.847856 2.185272 3.259392 0.000000 15 H 3.093110 4.042358 2.155843 2.520981 0.000000 16 H 2.137927 1.842982 1.891103 2.446367 3.078289 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 0.919616 1.127369 -0.187539 2 6 0 1.537110 -0.144954 -0.192140 3 6 0 0.924633 -1.221035 0.403271 4 6 0 -1.135837 -1.123575 -0.275956 5 6 0 -1.633503 0.166625 -0.264164 6 6 0 -0.286087 1.327588 0.470019 7 1 0 1.352747 1.935039 -0.775115 8 1 0 2.454698 -0.292854 -0.762996 9 1 0 1.320272 -2.218198 0.310176 10 1 0 -1.577341 -1.882194 0.352824 11 1 0 -2.502390 0.383290 0.347164 12 1 0 -0.739498 2.310457 0.465423 13 1 0 0.099865 -1.097685 1.095407 14 1 0 -1.383519 0.865501 -1.042142 15 1 0 -0.390992 -1.450871 -0.973887 16 1 0 -0.589436 0.655402 1.262202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7642478 3.8103306 2.3922784 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 145.3618484964 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.003621 -0.002477 0.008395 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155149220269 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.009329490 0.003919035 -0.005233751 2 6 0.009363681 0.005099147 0.000525398 3 6 0.002704009 -0.017324987 -0.021331091 4 6 -0.018142566 0.009598301 0.026679339 5 6 0.019156087 0.006644553 0.025228242 6 6 -0.000492973 -0.018783472 -0.027732886 7 1 0.001519837 -0.000049316 0.000372241 8 1 -0.001717227 -0.000272421 -0.000173679 9 1 0.000607026 0.001821511 0.000201821 10 1 0.002155487 -0.000006194 0.000645902 11 1 -0.003322923 -0.000941636 0.000755475 12 1 -0.001257001 0.001756017 -0.000614027 13 1 0.007936805 0.003903574 -0.025463865 14 1 -0.006562022 0.001035605 0.026589423 15 1 0.001415326 0.000366262 0.026721214 16 1 -0.004034058 0.003234022 -0.027169757 ------------------------------------------------------------------- Cartesian Forces: Max 0.027732886 RMS 0.012331982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028918913 RMS 0.005804699 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00881 0.00915 0.01274 0.01352 0.01466 Eigenvalues --- 0.01700 0.01716 0.01897 0.02069 0.02355 Eigenvalues --- 0.02484 0.02843 0.03183 0.03632 0.04113 Eigenvalues --- 0.04332 0.04623 0.05699 0.06271 0.06531 Eigenvalues --- 0.07009 0.07592 0.08093 0.09531 0.10737 Eigenvalues --- 0.10923 0.11188 0.14140 0.19113 0.20321 Eigenvalues --- 0.23465 0.24703 0.26033 0.27364 0.27481 Eigenvalues --- 0.27717 0.27990 0.28747 0.44882 0.51520 Eigenvalues --- 0.52803 0.66594 Eigenvectors required to have negative eigenvalues: R19 D25 A28 A32 A30 1 0.32798 0.28668 0.24073 -0.23961 -0.23582 A22 D29 D34 A31 A29 1 0.23437 -0.23357 -0.23126 -0.21675 -0.19568 RFO step: Lambda0=1.938999765D-03 Lambda=-3.43759911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.02252881 RMS(Int)= 0.00034914 Iteration 2 RMS(Cart)= 0.00032679 RMS(Int)= 0.00016328 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67256 0.00827 0.00000 0.00599 0.00593 2.67849 R2 2.62270 -0.00372 0.00000 -0.00588 -0.00587 2.61682 R3 2.05727 -0.00068 0.00000 -0.00034 -0.00034 2.05693 R4 2.59629 -0.00301 0.00000 -0.00599 -0.00606 2.59023 R5 2.06120 -0.00062 0.00000 -0.00039 -0.00039 2.06081 R6 2.03489 0.00066 0.00000 0.00137 0.00137 2.03625 R7 2.04799 0.00329 0.00000 -0.00209 -0.00206 2.04593 R8 3.62525 0.02178 0.00000 0.10795 0.10784 3.73309 R9 2.61331 -0.00347 0.00000 -0.00730 -0.00724 2.60607 R10 2.04037 0.00090 0.00000 0.00099 0.00099 2.04136 R11 3.48872 0.01982 0.00000 0.10608 0.10602 3.59474 R12 2.02565 0.00340 0.00000 0.00011 0.00011 2.02575 R13 2.04896 0.00090 0.00000 0.00188 0.00188 2.05084 R14 2.03193 0.00704 0.00000 -0.00042 -0.00036 2.03157 R15 3.61465 0.02797 0.00000 0.13376 0.13390 3.74855 R16 2.04548 0.00122 0.00000 0.00109 0.00109 2.04657 R17 3.63718 0.02892 0.00000 0.14177 0.14171 3.77889 R18 2.04528 0.00544 0.00000 -0.00099 -0.00100 2.04428 R19 4.07395 0.01164 0.00000 0.13810 0.13817 4.21212 A1 2.10672 0.00185 0.00000 0.00290 0.00287 2.10959 A2 2.08515 -0.00258 0.00000 -0.00716 -0.00717 2.07797 A3 2.08785 0.00058 0.00000 0.00315 0.00312 2.09097 A4 2.10432 0.00291 0.00000 0.00346 0.00338 2.10770 A5 2.08403 -0.00309 0.00000 -0.00759 -0.00756 2.07647 A6 2.08936 0.00010 0.00000 0.00341 0.00344 2.09280 A7 2.12238 0.00183 0.00000 0.00428 0.00429 2.12667 A8 2.12574 0.00085 0.00000 0.00438 0.00438 2.13012 A9 1.65937 0.00405 0.00000 0.00827 0.00814 1.66750 A10 2.02665 -0.00257 0.00000 -0.01010 -0.01016 2.01649 A11 1.64984 -0.00044 0.00000 -0.02364 -0.02348 1.62637 A12 2.09831 0.00306 0.00000 0.00610 0.00603 2.10435 A13 1.79410 0.00155 0.00000 -0.00179 -0.00186 1.79224 A14 2.14180 0.00006 0.00000 0.00471 0.00487 2.14667 A15 1.42120 0.00046 0.00000 -0.01695 -0.01676 1.40444 A16 2.03619 -0.00288 0.00000 -0.01215 -0.01231 2.02389 A17 2.07102 0.00274 0.00000 0.00463 0.00450 2.07552 A18 2.11362 0.00005 0.00000 0.00195 0.00132 2.11495 A19 1.61959 0.00430 0.00000 0.01470 0.01445 1.63404 A20 2.05372 -0.00279 0.00000 -0.01632 -0.01611 2.03760 A21 1.50719 -0.00004 0.00000 -0.02382 -0.02360 1.48358 A22 1.85915 -0.00396 0.00000 0.03816 0.03805 1.89720 A23 2.08620 0.00222 0.00000 0.00345 0.00332 2.08952 A24 1.65938 0.00173 0.00000 -0.01296 -0.01299 1.64639 A25 2.09517 0.00021 0.00000 0.00234 0.00247 2.09765 A26 1.54662 0.00188 0.00000 0.00237 0.00251 1.54913 A27 2.03716 -0.00230 0.00000 -0.01431 -0.01456 2.02261 A28 1.84018 -0.00368 0.00000 0.03324 0.03317 1.87335 A29 1.60419 0.00463 0.00000 -0.02828 -0.02836 1.57583 A30 1.28717 0.00343 0.00000 -0.03797 -0.03786 1.24931 A31 1.54334 0.00360 0.00000 -0.02924 -0.02928 1.51406 A32 1.29493 0.00406 0.00000 -0.03412 -0.03411 1.26082 D1 0.05164 0.00068 0.00000 -0.00146 -0.00150 0.05013 D2 3.08073 -0.00014 0.00000 -0.00868 -0.00865 3.07208 D3 -3.00026 0.00246 0.00000 0.01268 0.01254 -2.98772 D4 0.02884 0.00165 0.00000 0.00546 0.00539 0.03423 D5 3.13641 0.00192 0.00000 0.01238 0.01225 -3.13452 D6 -1.55355 0.00529 0.00000 0.00809 0.00805 -1.54551 D7 0.38554 0.00208 0.00000 0.04019 0.04011 0.42564 D8 -0.09502 -0.00003 0.00000 -0.00231 -0.00242 -0.09743 D9 1.49820 0.00334 0.00000 -0.00659 -0.00662 1.49158 D10 -2.84590 0.00013 0.00000 0.02550 0.02544 -2.82046 D11 3.01315 -0.00005 0.00000 -0.01050 -0.01045 3.00270 D12 -0.27292 0.00063 0.00000 -0.02358 -0.02352 -0.29645 D13 1.29409 -0.00243 0.00000 0.01155 0.01152 1.30561 D14 -0.01561 0.00097 0.00000 -0.00255 -0.00253 -0.01814 D15 2.98151 0.00165 0.00000 -0.01563 -0.01561 2.96590 D16 -1.73466 -0.00141 0.00000 0.01950 0.01943 -1.71523 D17 1.53531 0.00004 0.00000 0.01196 0.01209 1.54740 D18 -1.74328 0.00101 0.00000 0.00062 0.00084 -1.74244 D19 -1.93558 0.00331 0.00000 0.02302 0.02308 -1.91250 D20 2.21256 0.00092 0.00000 0.02110 0.02119 2.23374 D21 -0.05458 -0.00089 0.00000 -0.00980 -0.00984 -0.06442 D22 -2.87164 -0.00042 0.00000 0.02740 0.02752 -2.84412 D23 1.47037 0.00147 0.00000 -0.02884 -0.02876 1.44161 D24 -1.58079 -0.00294 0.00000 0.00991 0.00976 -1.57102 D25 1.88534 -0.00247 0.00000 0.04711 0.04712 1.93246 D26 -0.05584 -0.00058 0.00000 -0.00912 -0.00915 -0.06500 D27 2.95701 0.00118 0.00000 -0.02329 -0.02340 2.93360 D28 0.13994 0.00165 0.00000 0.01391 0.01396 0.15390 D29 -1.80124 0.00354 0.00000 -0.04232 -0.04232 -1.84356 D30 -1.96921 0.00487 0.00000 0.01804 0.01823 -1.95098 D31 2.23360 0.00172 0.00000 0.01467 0.01478 2.24838 D32 1.74254 -0.00267 0.00000 0.00306 0.00337 1.74591 D33 -1.52473 -0.00027 0.00000 -0.00875 -0.00840 -1.53314 D34 -1.77916 -0.00139 0.00000 -0.03986 -0.04018 -1.81934 D35 1.68386 -0.00190 0.00000 -0.00673 -0.00721 1.67665 D36 0.03231 0.00127 0.00000 0.00592 0.00587 0.03818 D37 2.10052 -0.00184 0.00000 0.00487 0.00530 2.10582 D38 -2.11343 0.00071 0.00000 0.00834 0.00848 -2.10494 D39 -0.05736 -0.00255 0.00000 -0.01271 -0.01300 -0.07036 D40 2.09153 -0.00269 0.00000 -0.00543 -0.00562 2.08591 D41 -2.10553 -0.00026 0.00000 -0.00205 -0.00235 -2.10788 D42 -0.05682 -0.00253 0.00000 -0.01244 -0.01270 -0.06952 D43 -1.80788 0.00154 0.00000 -0.00173 -0.00201 -1.80989 D44 1.71379 0.00073 0.00000 0.02158 0.02110 1.73489 D45 0.03186 0.00128 0.00000 0.00574 0.00566 0.03751 Item Value Threshold Converged? Maximum Force 0.028919 0.000450 NO RMS Force 0.005805 0.000300 NO Maximum Displacement 0.104831 0.001800 NO RMS Displacement 0.022609 0.001200 NO Predicted change in Energy=-1.201351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.577209 -0.476653 0.399653 2 6 0 4.994458 -0.475044 0.420158 3 6 0 5.693065 0.701272 0.503983 4 6 0 4.688078 1.815478 2.103985 5 6 0 3.316102 1.705524 2.017776 6 6 0 2.865199 0.711030 0.404196 7 1 0 3.048398 -1.424753 0.478715 8 1 0 5.522947 -1.426946 0.482183 9 1 0 6.760851 0.719453 0.647482 10 1 0 5.171396 2.773457 1.979085 11 1 0 2.724938 2.605577 1.882792 12 1 0 1.782485 0.688003 0.394913 13 1 0 5.234715 1.658218 0.288763 14 1 0 2.801980 0.841586 2.398630 15 1 0 5.319702 1.008779 2.419316 16 1 0 3.321449 1.620154 0.035972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417398 0.000000 3 C 2.423889 1.370692 0.000000 4 C 3.064741 2.859307 2.193505 0.000000 5 C 2.729175 3.181846 2.991663 1.379072 0.000000 6 C 1.384764 2.437370 2.829643 2.726165 1.948325 7 H 1.088479 2.166224 3.393359 3.978586 3.498430 8 H 2.166971 1.090533 2.135117 3.720290 4.128024 9 H 3.409936 2.144445 1.077539 2.760264 3.836188 10 H 3.949589 3.607537 2.596539 1.080240 2.141050 11 H 3.525083 4.096370 3.786459 2.127698 1.085260 12 H 2.139505 3.416152 3.912124 3.554518 2.453776 13 H 2.705050 2.150767 1.082659 1.902255 2.583176 14 H 2.516871 3.233392 3.459443 2.143045 1.075062 15 H 3.053167 2.510807 1.975465 1.071982 2.158959 16 H 2.143426 2.708582 2.586106 2.486464 1.983649 6 7 8 9 10 6 C 0.000000 7 H 2.144921 0.000000 8 H 3.411839 2.474552 0.000000 9 H 3.903251 4.290502 2.483296 0.000000 10 H 3.471660 4.937935 4.472995 2.918641 0.000000 11 H 2.407328 4.280143 5.104096 4.622991 2.454101 12 H 1.082999 2.464407 4.297870 4.984869 4.282924 13 H 2.554427 3.784280 3.104629 1.827307 2.026069 14 H 1.999701 2.980451 4.027737 4.330600 3.085818 15 H 3.189663 3.853159 3.118742 2.302176 1.824797 16 H 1.081785 3.089019 3.785566 3.607589 2.920291 11 12 13 14 15 11 H 0.000000 12 H 2.603670 0.000000 13 H 3.120480 3.587545 0.000000 14 H 1.839480 2.253406 3.322141 0.000000 15 H 3.093610 4.088155 2.228957 2.523352 0.000000 16 H 2.176609 1.834708 1.930269 2.541292 3.169720 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 0.935303 1.114651 -0.195562 2 6 0 1.530947 -0.171497 -0.202415 3 6 0 0.915135 -1.232576 0.408883 4 6 0 -1.168046 -1.113213 -0.267557 5 6 0 -1.630034 0.186173 -0.268842 6 6 0 -0.252565 1.343963 0.478201 7 1 0 1.370580 1.902141 -0.808082 8 1 0 2.430999 -0.333656 -0.796448 9 1 0 1.285177 -2.239606 0.308633 10 1 0 -1.606464 -1.851537 0.387871 11 1 0 -2.480826 0.441278 0.354748 12 1 0 -0.694749 2.332499 0.465694 13 1 0 0.120544 -1.097115 1.131674 14 1 0 -1.406750 0.855439 -1.080006 15 1 0 -0.462277 -1.482559 -0.984928 16 1 0 -0.540671 0.708108 1.304604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7090033 3.7838777 2.3822543 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 144.9827737008 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.003232 -0.003727 0.008254 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142908585842 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0068 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 -0.008031914 0.004029293 -0.003988541 2 6 0.007747355 0.004428312 0.001209970 3 6 0.002621159 -0.014106487 -0.018756018 4 6 -0.015689614 0.007843918 0.021894158 5 6 0.015939180 0.006505504 0.022337282 6 6 -0.000361259 -0.016373245 -0.024787207 7 1 0.001145924 -0.000169305 0.000443918 8 1 -0.001309254 -0.000319979 -0.000073706 9 1 0.000419343 0.001245795 0.000110846 10 1 0.001648399 -0.000213366 -0.000167029 11 1 -0.002604149 -0.001089895 0.000182592 12 1 -0.000811228 0.001584235 0.000313396 13 1 0.006534254 0.003166771 -0.020931667 14 1 -0.005207541 0.000301718 0.020325438 15 1 0.001046427 0.000108549 0.022114802 16 1 -0.003087082 0.003058182 -0.020228235 ------------------------------------------------------------------- Cartesian Forces: Max 0.024787207 RMS 0.010276377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023295263 RMS 0.004717417 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00162 0.00914 0.01244 0.01345 0.01455 Eigenvalues --- 0.01684 0.01697 0.01833 0.02065 0.02358 Eigenvalues --- 0.02481 0.02821 0.03168 0.03427 0.03640 Eigenvalues --- 0.04189 0.04560 0.05662 0.06208 0.06507 Eigenvalues --- 0.06844 0.07485 0.07977 0.09274 0.10717 Eigenvalues --- 0.10889 0.11147 0.14086 0.18930 0.20157 Eigenvalues --- 0.23372 0.24570 0.26018 0.27354 0.27474 Eigenvalues --- 0.27712 0.27981 0.28709 0.44851 0.51480 Eigenvalues --- 0.52740 0.66570 Eigenvectors required to have negative eigenvalues: D25 R19 D34 A28 A32 1 0.28554 0.26011 -0.24898 0.24039 -0.23921 A30 A22 D29 A31 D44 1 -0.23314 0.23195 -0.21032 -0.20546 0.20522 RFO step: Lambda0=9.765662075D-03 Lambda=-2.90183352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.02904893 RMS(Int)= 0.00085479 Iteration 2 RMS(Cart)= 0.00080302 RMS(Int)= 0.00050516 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00050516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67849 0.00690 0.00000 -0.01143 -0.01173 2.66677 R2 2.61682 -0.00376 0.00000 0.01132 0.01116 2.62799 R3 2.05693 -0.00038 0.00000 -0.00050 -0.00050 2.05643 R4 2.59023 -0.00276 0.00000 0.00729 0.00714 2.59738 R5 2.06081 -0.00036 0.00000 -0.00059 -0.00059 2.06022 R6 2.03625 0.00045 0.00000 -0.00018 -0.00018 2.03607 R7 2.04593 0.00271 0.00000 -0.00177 -0.00159 2.04434 R8 3.73309 0.01790 0.00000 0.07472 0.07471 3.80780 R9 2.60607 -0.00354 0.00000 0.01432 0.01462 2.62069 R10 2.04136 0.00057 0.00000 -0.00031 -0.00031 2.04104 R11 3.59474 0.01653 0.00000 0.05842 0.05880 3.65354 R12 2.02575 0.00287 0.00000 -0.00067 -0.00041 2.02535 R13 2.05084 0.00049 0.00000 0.00241 0.00241 2.05326 R14 2.03157 0.00551 0.00000 0.00447 0.00464 2.03621 R15 3.74855 0.02217 0.00000 0.09551 0.09564 3.84420 R16 2.04657 0.00077 0.00000 0.00271 0.00271 2.04928 R17 3.77889 0.02330 0.00000 0.10251 0.10244 3.88133 R18 2.04428 0.00434 0.00000 0.00291 0.00286 2.04713 R19 4.21212 0.00971 0.00000 0.15628 0.15583 4.36795 A1 2.10959 0.00156 0.00000 -0.00111 -0.00159 2.10800 A2 2.07797 -0.00211 0.00000 0.00549 0.00570 2.08368 A3 2.09097 0.00042 0.00000 -0.00526 -0.00504 2.08592 A4 2.10770 0.00233 0.00000 -0.00543 -0.00595 2.10175 A5 2.07647 -0.00246 0.00000 0.00500 0.00517 2.08164 A6 2.09280 0.00008 0.00000 -0.00164 -0.00147 2.09134 A7 2.12667 0.00139 0.00000 0.00047 0.00041 2.12708 A8 2.13012 0.00065 0.00000 -0.00309 -0.00368 2.12644 A9 1.66750 0.00286 0.00000 0.01378 0.01374 1.68124 A10 2.01649 -0.00189 0.00000 -0.00049 -0.00008 2.01641 A11 1.62637 -0.00015 0.00000 -0.04418 -0.04414 1.58223 A12 2.10435 0.00242 0.00000 -0.00464 -0.00499 2.09936 A13 1.79224 0.00145 0.00000 -0.03190 -0.03196 1.76028 A14 2.14667 0.00003 0.00000 0.00312 0.00376 2.15043 A15 1.40444 0.00023 0.00000 -0.01258 -0.01267 1.39177 A16 2.02389 -0.00221 0.00000 -0.00085 -0.00134 2.02255 A17 2.07552 0.00233 0.00000 -0.01071 -0.01105 2.06448 A18 2.11495 0.00015 0.00000 -0.00537 -0.00781 2.10713 A19 1.63404 0.00308 0.00000 0.02812 0.02760 1.66165 A20 2.03760 -0.00222 0.00000 -0.00337 -0.00253 2.03508 A21 1.48358 -0.00008 0.00000 -0.05245 -0.05208 1.43151 A22 1.89720 -0.00346 0.00000 0.07334 0.07313 1.97033 A23 2.08952 0.00180 0.00000 -0.01030 -0.01064 2.07889 A24 1.64639 0.00139 0.00000 -0.03232 -0.03230 1.61409 A25 2.09765 0.00040 0.00000 0.00122 0.00156 2.09921 A26 1.54913 0.00117 0.00000 0.01844 0.01832 1.56745 A27 2.02261 -0.00175 0.00000 -0.01307 -0.01466 2.00795 A28 1.87335 -0.00347 0.00000 0.06844 0.06824 1.94158 A29 1.57583 0.00384 0.00000 -0.05503 -0.05533 1.52050 A30 1.24931 0.00309 0.00000 -0.07293 -0.07268 1.17662 A31 1.51406 0.00311 0.00000 -0.06184 -0.06184 1.45222 A32 1.26082 0.00370 0.00000 -0.06946 -0.06934 1.19147 D1 0.05013 0.00032 0.00000 0.01204 0.01208 0.06221 D2 3.07208 -0.00016 0.00000 -0.00786 -0.00789 3.06419 D3 -2.98772 0.00171 0.00000 0.02217 0.02224 -2.96548 D4 0.03423 0.00123 0.00000 0.00227 0.00227 0.03650 D5 -3.13452 0.00177 0.00000 -0.00676 -0.00685 -3.14137 D6 -1.54551 0.00407 0.00000 -0.00486 -0.00478 -1.55028 D7 0.42564 0.00096 0.00000 0.05640 0.05633 0.48198 D8 -0.09743 0.00022 0.00000 -0.01633 -0.01639 -0.11382 D9 1.49158 0.00252 0.00000 -0.01443 -0.01431 1.47727 D10 -2.82046 -0.00059 0.00000 0.04683 0.04680 -2.77366 D11 3.00270 -0.00002 0.00000 -0.02327 -0.02331 2.97939 D12 -0.29645 0.00092 0.00000 -0.04789 -0.04782 -0.34427 D13 1.30561 -0.00191 0.00000 0.02044 0.02039 1.32600 D14 -0.01814 0.00063 0.00000 -0.00364 -0.00368 -0.02182 D15 2.96590 0.00157 0.00000 -0.02826 -0.02819 2.93772 D16 -1.71523 -0.00126 0.00000 0.04008 0.04003 -1.67520 D17 1.54740 -0.00038 0.00000 0.03794 0.03782 1.58522 D18 -1.74244 0.00077 0.00000 0.01488 0.01483 -1.72761 D19 -1.91250 0.00264 0.00000 0.02012 0.01953 -1.89297 D20 2.23374 0.00090 0.00000 0.02453 0.02404 2.25778 D21 -0.06442 -0.00063 0.00000 -0.00629 -0.00616 -0.07058 D22 -2.84412 -0.00100 0.00000 0.05595 0.05594 -2.78817 D23 1.44161 0.00103 0.00000 -0.05107 -0.05090 1.39071 D24 -1.57102 -0.00219 0.00000 0.02780 0.02778 -1.54324 D25 1.93246 -0.00256 0.00000 0.09004 0.08988 2.02234 D26 -0.06500 -0.00053 0.00000 -0.01698 -0.01696 -0.08196 D27 2.93360 0.00131 0.00000 -0.02680 -0.02694 2.90666 D28 0.15390 0.00094 0.00000 0.03544 0.03516 0.18906 D29 -1.84356 0.00298 0.00000 -0.07158 -0.07168 -1.91524 D30 -1.95098 0.00391 0.00000 0.00914 0.00981 -1.94117 D31 2.24838 0.00148 0.00000 0.01386 0.01405 2.26243 D32 1.74591 -0.00199 0.00000 -0.00669 -0.00613 1.73978 D33 -1.53314 0.00022 0.00000 -0.02663 -0.02637 -1.55951 D34 -1.81934 -0.00054 0.00000 -0.08217 -0.08265 -1.90199 D35 1.67665 -0.00180 0.00000 -0.01977 -0.01988 1.65677 D36 0.03818 0.00096 0.00000 0.00467 0.00487 0.04306 D37 2.10582 -0.00155 0.00000 0.01945 0.02158 2.12740 D38 -2.10494 0.00058 0.00000 0.00560 0.00666 -2.09828 D39 -0.07036 -0.00204 0.00000 -0.01028 -0.01084 -0.08120 D40 2.08591 -0.00202 0.00000 -0.00198 -0.00279 2.08312 D41 -2.10788 -0.00011 0.00000 -0.01151 -0.01294 -2.12082 D42 -0.06952 -0.00202 0.00000 -0.00994 -0.01046 -0.07997 D43 -1.80989 0.00142 0.00000 -0.00304 -0.00338 -1.81327 D44 1.73489 -0.00016 0.00000 0.05733 0.05664 1.79153 D45 0.03751 0.00096 0.00000 0.00441 0.00456 0.04207 Item Value Threshold Converged? Maximum Force 0.023295 0.000450 NO RMS Force 0.004717 0.000300 NO Maximum Displacement 0.117715 0.001800 NO RMS Displacement 0.029355 0.001200 NO Predicted change in Energy=-5.494345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.572085 -0.463849 0.399468 2 6 0 4.983143 -0.467042 0.418721 3 6 0 5.680631 0.713902 0.508483 4 6 0 4.707076 1.799014 2.112445 5 6 0 3.330973 1.662782 2.007449 6 6 0 2.863109 0.732524 0.396410 7 1 0 3.034628 -1.405275 0.494692 8 1 0 5.513036 -1.416825 0.494245 9 1 0 6.745279 0.734773 0.672709 10 1 0 5.171114 2.764220 1.972423 11 1 0 2.735581 2.557744 1.848972 12 1 0 1.779169 0.703406 0.381658 13 1 0 5.229104 1.663953 0.255788 14 1 0 2.825984 0.819097 2.448162 15 1 0 5.348403 1.019340 2.472296 16 1 0 3.303659 1.627369 -0.026320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411193 0.000000 3 C 2.417633 1.374472 0.000000 4 C 3.056639 2.842520 2.167480 0.000000 5 C 2.676994 3.128877 2.944175 1.386811 0.000000 6 C 1.390670 2.435980 2.819811 2.735396 1.918260 7 H 1.088214 2.163969 3.390049 3.960009 3.433544 8 H 2.164355 1.090219 2.137355 3.689141 4.066345 9 H 3.403016 2.148020 1.077442 2.712880 3.781563 10 H 3.930841 3.590317 2.570317 1.080074 2.144881 11 H 3.454102 4.030692 3.724242 2.128821 1.086537 12 H 2.139474 3.411271 3.903537 3.573320 2.443704 13 H 2.700722 2.151321 1.081818 1.933372 2.582871 14 H 2.529775 3.228950 3.452887 2.147429 1.077518 15 H 3.106730 2.561234 2.015002 1.071767 2.167977 16 H 2.150939 2.721265 2.602005 2.563856 2.034261 6 7 8 9 10 6 C 0.000000 7 H 2.146919 0.000000 8 H 3.413412 2.478434 0.000000 9 H 3.891990 4.287240 2.485890 0.000000 10 H 3.455212 4.912529 4.447814 2.878524 0.000000 11 H 2.336156 4.198692 5.034554 4.559001 2.447385 12 H 1.084431 2.456724 4.295325 4.974730 4.275836 13 H 2.546619 3.780603 3.103010 1.826468 2.039800 14 H 2.053913 2.967728 4.004671 4.303512 3.083742 15 H 3.250884 3.891430 3.142402 2.295812 1.823707 16 H 1.083297 3.088812 3.797295 3.623550 2.962227 11 12 13 14 15 11 H 0.000000 12 H 2.550745 0.000000 13 H 3.091076 3.583371 0.000000 14 H 1.841220 2.319405 3.360844 0.000000 15 H 3.095489 4.148495 2.311421 2.530470 0.000000 16 H 2.169108 1.828721 1.946346 2.646608 3.285386 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 0.935320 1.101332 -0.205476 2 6 0 1.516720 -0.184529 -0.204203 3 6 0 0.884580 -1.233544 0.419608 4 6 0 -1.168346 -1.115427 -0.265604 5 6 0 -1.586725 0.206712 -0.277873 6 6 0 -0.246796 1.348543 0.484055 7 1 0 1.359523 1.878532 -0.838106 8 1 0 2.403087 -0.369335 -0.811475 9 1 0 1.227455 -2.249334 0.312420 10 1 0 -1.617351 -1.822495 0.416312 11 1 0 -2.416250 0.490235 0.364050 12 1 0 -0.670009 2.346794 0.464668 13 1 0 0.123661 -1.075216 1.172113 14 1 0 -1.402704 0.834534 -1.134039 15 1 0 -0.510810 -1.529946 -1.003509 16 1 0 -0.505115 0.757713 1.354528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6694968 3.8626850 2.4205783 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 145.1322346028 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003710 -0.000327 0.005262 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136542090990 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0065 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 -0.000227790 -0.000882922 -0.004992879 2 6 0.000037301 0.000058067 0.002604148 3 6 0.000924672 -0.003445542 -0.010375123 4 6 -0.006673127 0.000501484 0.010641359 5 6 0.005436937 -0.000445259 0.010884274 6 6 0.001058019 -0.004307993 -0.012320416 7 1 0.001140788 -0.000362372 -0.000088773 8 1 -0.001170947 -0.000368072 -0.000387887 9 1 0.000482877 0.000905854 -0.000224873 10 1 0.001564661 -0.000147847 0.000096671 11 1 -0.002502222 -0.000205961 0.002620884 12 1 -0.000539526 0.001739129 0.000948269 13 1 0.006370370 0.003221052 -0.021001242 14 1 -0.003778404 0.001511769 0.018349220 15 1 0.000286941 0.000517594 0.021459732 16 1 -0.002410550 0.001711016 -0.018213365 ------------------------------------------------------------------- Cartesian Forces: Max 0.021459732 RMS 0.006924147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016234203 RMS 0.003220530 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04264 0.00914 0.01259 0.01338 0.01443 Eigenvalues --- 0.01681 0.01715 0.01925 0.02033 0.02329 Eigenvalues --- 0.02457 0.02842 0.03099 0.03586 0.03992 Eigenvalues --- 0.04346 0.04589 0.05601 0.06135 0.06440 Eigenvalues --- 0.06925 0.07576 0.07930 0.09502 0.10698 Eigenvalues --- 0.10823 0.11103 0.13986 0.18593 0.19854 Eigenvalues --- 0.23297 0.24528 0.26015 0.27348 0.27459 Eigenvalues --- 0.27703 0.27970 0.28680 0.44675 0.51404 Eigenvalues --- 0.52610 0.66536 Eigenvectors required to have negative eigenvalues: D25 R19 A28 A32 A30 1 -0.28845 -0.28790 -0.26011 0.25541 0.24011 A22 D29 A31 A29 D34 1 -0.23563 0.22835 0.21669 0.21417 0.20395 RFO step: Lambda0=1.397778883D-05 Lambda=-1.61295735D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.02574694 RMS(Int)= 0.00039669 Iteration 2 RMS(Cart)= 0.00037985 RMS(Int)= 0.00012986 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66677 0.00070 0.00000 0.01309 0.01315 2.67992 R2 2.62799 0.00147 0.00000 -0.01450 -0.01458 2.61341 R3 2.05643 -0.00026 0.00000 0.00039 0.00039 2.05682 R4 2.59738 0.00162 0.00000 -0.00902 -0.00887 2.58850 R5 2.06022 -0.00028 0.00000 0.00049 0.00049 2.06070 R6 2.03607 0.00046 0.00000 0.00223 0.00223 2.03830 R7 2.04434 0.00014 0.00000 -0.00447 -0.00447 2.03987 R8 3.80780 0.01160 0.00000 0.11130 0.11120 3.91900 R9 2.62069 0.00123 0.00000 -0.01828 -0.01836 2.60233 R10 2.04104 0.00053 0.00000 0.00143 0.00143 2.04247 R11 3.65354 0.01237 0.00000 0.13564 0.13569 3.78923 R12 2.02535 0.00057 0.00000 -0.00064 -0.00056 2.02479 R13 2.05326 0.00082 0.00000 -0.00006 -0.00006 2.05320 R14 2.03621 0.00240 0.00000 -0.00097 -0.00104 2.03518 R15 3.84420 0.01567 0.00000 0.13430 0.13424 3.97844 R16 2.04928 0.00048 0.00000 -0.00110 -0.00110 2.04818 R17 3.88133 0.01623 0.00000 0.13642 0.13639 4.01772 R18 2.04713 0.00192 0.00000 -0.00304 -0.00306 2.04407 R19 4.36795 0.00974 0.00000 0.11746 0.11754 4.48550 A1 2.10800 0.00089 0.00000 0.00306 0.00296 2.11096 A2 2.08368 -0.00181 0.00000 -0.01536 -0.01536 2.06832 A3 2.08592 0.00079 0.00000 0.01055 0.01052 2.09644 A4 2.10175 0.00168 0.00000 0.01201 0.01218 2.11393 A5 2.08164 -0.00212 0.00000 -0.01632 -0.01644 2.06520 A6 2.09134 0.00044 0.00000 0.00571 0.00560 2.09694 A7 2.12708 0.00092 0.00000 0.00119 0.00113 2.12820 A8 2.12644 0.00090 0.00000 0.01618 0.01645 2.14289 A9 1.68124 0.00063 0.00000 -0.01457 -0.01455 1.66668 A10 2.01641 -0.00186 0.00000 -0.01845 -0.01866 1.99775 A11 1.58223 -0.00020 0.00000 0.00884 0.00905 1.59128 A12 2.09936 0.00187 0.00000 0.01345 0.01356 2.11291 A13 1.76028 0.00186 0.00000 0.03746 0.03723 1.79752 A14 2.15043 0.00000 0.00000 0.00201 0.00186 2.15229 A15 1.39177 -0.00073 0.00000 -0.02672 -0.02673 1.36504 A16 2.02255 -0.00193 0.00000 -0.01766 -0.01772 2.00483 A17 2.06448 0.00185 0.00000 0.01870 0.01886 2.08333 A18 2.10713 -0.00012 0.00000 0.00891 0.00877 2.11590 A19 1.66165 0.00074 0.00000 -0.01532 -0.01540 1.64625 A20 2.03508 -0.00219 0.00000 -0.02893 -0.02891 2.00616 A21 1.43151 0.00062 0.00000 0.02394 0.02408 1.45558 A22 1.97033 0.00004 0.00000 -0.00157 -0.00144 1.96889 A23 2.07889 0.00165 0.00000 0.01670 0.01678 2.09566 A24 1.61409 0.00077 0.00000 0.01057 0.01050 1.62459 A25 2.09921 -0.00028 0.00000 -0.00159 -0.00174 2.09747 A26 1.56745 -0.00016 0.00000 -0.02815 -0.02816 1.53929 A27 2.00795 -0.00152 0.00000 -0.00551 -0.00566 2.00228 A28 1.94158 -0.00003 0.00000 -0.00166 -0.00159 1.93999 A29 1.52050 0.00019 0.00000 -0.01390 -0.01390 1.50660 A30 1.17662 -0.00019 0.00000 0.00054 0.00042 1.17705 A31 1.45222 0.00043 0.00000 -0.00346 -0.00338 1.44884 A32 1.19147 0.00009 0.00000 0.00187 0.00174 1.19321 D1 0.06221 -0.00066 0.00000 -0.02339 -0.02329 0.03893 D2 3.06419 -0.00064 0.00000 -0.01146 -0.01137 3.05282 D3 -2.96548 0.00068 0.00000 -0.00623 -0.00632 -2.97180 D4 0.03650 0.00070 0.00000 0.00570 0.00559 0.04209 D5 -3.14137 0.00168 0.00000 0.03919 0.03927 -3.10210 D6 -1.55028 0.00202 0.00000 0.01374 0.01370 -1.53658 D7 0.48198 0.00240 0.00000 0.01832 0.01827 0.50025 D8 -0.11382 0.00017 0.00000 0.02034 0.02036 -0.09346 D9 1.47727 0.00051 0.00000 -0.00511 -0.00521 1.47205 D10 -2.77366 0.00089 0.00000 -0.00054 -0.00064 -2.77430 D11 2.97939 -0.00013 0.00000 0.00874 0.00893 2.98832 D12 -0.34427 -0.00061 0.00000 -0.00051 -0.00029 -0.34455 D13 1.32600 -0.00044 0.00000 0.00726 0.00722 1.33322 D14 -0.02182 0.00006 0.00000 -0.00151 -0.00145 -0.02327 D15 2.93772 -0.00042 0.00000 -0.01075 -0.01067 2.92704 D16 -1.67520 -0.00025 0.00000 -0.00299 -0.00316 -1.67837 D17 1.58522 -0.00041 0.00000 -0.01940 -0.01899 1.56623 D18 -1.72761 -0.00060 0.00000 -0.02643 -0.02595 -1.75356 D19 -1.89297 0.00178 0.00000 0.01397 0.01410 -1.87888 D20 2.25778 0.00083 0.00000 0.01276 0.01298 2.27076 D21 -0.07058 -0.00075 0.00000 -0.01831 -0.01821 -0.08879 D22 -2.78817 0.00096 0.00000 -0.00795 -0.00789 -2.79607 D23 1.39071 0.00041 0.00000 0.00135 0.00144 1.39215 D24 -1.54324 -0.00121 0.00000 -0.01025 -0.01032 -1.55356 D25 2.02234 0.00050 0.00000 0.00011 0.00000 2.02234 D26 -0.08196 -0.00005 0.00000 0.00941 0.00933 -0.07263 D27 2.90666 -0.00141 0.00000 -0.03643 -0.03644 2.87022 D28 0.18906 0.00030 0.00000 -0.02606 -0.02613 0.16294 D29 -1.91524 -0.00025 0.00000 -0.01677 -0.01680 -1.93204 D30 -1.94117 0.00251 0.00000 0.01804 0.01789 -1.92328 D31 2.26243 0.00088 0.00000 0.01120 0.01141 2.27384 D32 1.73978 0.00061 0.00000 0.03441 0.03449 1.77427 D33 -1.55951 0.00030 0.00000 0.01966 0.01990 -1.53961 D34 -1.90199 -0.00038 0.00000 0.02061 0.02059 -1.88140 D35 1.65677 0.00038 0.00000 0.01991 0.01980 1.67656 D36 0.04306 0.00058 0.00000 0.00477 0.00461 0.04766 D37 2.12740 -0.00103 0.00000 -0.01131 -0.01141 2.11600 D38 -2.09828 0.00078 0.00000 0.00996 0.00977 -2.08851 D39 -0.08120 -0.00135 0.00000 -0.01195 -0.01197 -0.09317 D40 2.08312 -0.00126 0.00000 -0.00883 -0.00901 2.07411 D41 -2.12082 0.00040 0.00000 0.00676 0.00657 -2.11425 D42 -0.07997 -0.00133 0.00000 -0.01179 -0.01181 -0.09179 D43 -1.81327 -0.00024 0.00000 -0.00687 -0.00691 -1.82018 D44 1.79153 -0.00036 0.00000 -0.03275 -0.03270 1.75883 D45 0.04207 0.00057 0.00000 0.00468 0.00453 0.04660 Item Value Threshold Converged? Maximum Force 0.016234 0.000450 NO RMS Force 0.003221 0.000300 NO Maximum Displacement 0.094628 0.001800 NO RMS Displacement 0.025884 0.001200 NO Predicted change in Energy=-7.422614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.571990 -0.464274 0.378654 2 6 0 4.989693 -0.464851 0.414417 3 6 0 5.696500 0.706246 0.486861 4 6 0 4.690563 1.805044 2.126675 5 6 0 3.322040 1.676380 2.043143 6 6 0 2.861247 0.722039 0.369796 7 1 0 3.049355 -1.413279 0.483059 8 1 0 5.504618 -1.421797 0.505221 9 1 0 6.761948 0.720222 0.654357 10 1 0 5.171448 2.760283 1.970270 11 1 0 2.711295 2.563355 1.899047 12 1 0 1.777561 0.705991 0.379376 13 1 0 5.274379 1.661464 0.213752 14 1 0 2.811252 0.841198 2.491953 15 1 0 5.332397 1.033575 2.502086 16 1 0 3.296686 1.613540 -0.061066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418155 0.000000 3 C 2.428038 1.369778 0.000000 4 C 3.075157 2.858973 2.215458 0.000000 5 C 2.723123 3.165230 3.000206 1.377095 0.000000 6 C 1.382957 2.437413 2.837712 2.757883 1.980703 7 H 1.088420 2.160820 3.391132 3.968960 3.471917 8 H 2.160537 1.090476 2.136755 3.701932 4.089933 9 H 3.413924 2.145426 1.078624 2.763185 3.830918 10 H 3.935642 3.585415 2.587518 1.080830 2.144870 11 H 3.495558 4.070044 3.788743 2.131749 1.086507 12 H 2.142311 3.419049 3.920413 3.570231 2.468843 13 H 2.728385 2.154653 1.079453 2.005176 2.675541 14 H 2.597886 3.281390 3.516143 2.143417 1.076969 15 H 3.138718 2.592505 2.073848 1.071470 2.159945 16 H 2.141601 2.722511 2.623455 2.601111 2.105300 6 7 8 9 10 6 C 0.000000 7 H 2.146577 0.000000 8 H 3.406139 2.455378 0.000000 9 H 3.911067 4.285384 2.488245 0.000000 10 H 3.471740 4.912606 4.443777 2.902269 0.000000 11 H 2.398237 4.234728 5.062296 4.621058 2.469050 12 H 1.083848 2.473766 4.293515 4.991987 4.274286 13 H 2.594238 3.804905 3.105554 1.814644 2.074452 14 H 2.126087 3.029029 4.040108 4.358829 3.086351 15 H 3.278764 3.908433 3.169539 2.357097 1.813906 16 H 1.081676 3.085268 3.795907 3.649368 2.992671 11 12 13 14 15 11 H 0.000000 12 H 2.575084 0.000000 13 H 3.197346 3.628787 0.000000 14 H 1.824103 2.355797 3.453987 0.000000 15 H 3.094198 4.153320 2.373623 2.528494 0.000000 16 H 2.255410 1.823561 1.997270 2.711100 3.324188 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 0.939177 1.108006 -0.209442 2 6 0 1.516451 -0.187246 -0.224908 3 6 0 0.917812 -1.236860 0.420252 4 6 0 -1.188857 -1.111473 -0.253900 5 6 0 -1.625258 0.194451 -0.276441 6 6 0 -0.222954 1.360340 0.496496 7 1 0 1.357859 1.871148 -0.862878 8 1 0 2.384458 -0.359318 -0.862164 9 1 0 1.265670 -2.251232 0.304171 10 1 0 -1.601757 -1.825440 0.444640 11 1 0 -2.453759 0.490444 0.361110 12 1 0 -0.671961 2.346420 0.468837 13 1 0 0.187888 -1.101539 1.203909 14 1 0 -1.469647 0.820414 -1.138889 15 1 0 -0.555899 -1.533585 -1.008376 16 1 0 -0.461083 0.779382 1.377294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6235816 3.7594477 2.3790364 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 144.4641852593 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000716 -0.006528 -0.000727 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128022743553 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0061 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 -0.006032783 0.003920223 -0.001662132 2 6 0.006001406 0.004141241 0.001125826 3 6 0.001718332 -0.010127257 -0.013485393 4 6 -0.011416073 0.004986237 0.014547158 5 6 0.011053561 0.005002334 0.016480437 6 6 -0.000407493 -0.011555912 -0.018064918 7 1 0.000415016 -0.000090079 0.000418536 8 1 -0.000491307 -0.000128531 0.000200986 9 1 0.000186658 0.000402627 0.000291731 10 1 0.000679775 -0.000370811 -0.001183558 11 1 -0.001255827 -0.001171059 -0.001195240 12 1 -0.000180239 0.001006414 0.000873983 13 1 0.003631921 0.002480464 -0.014763741 14 1 -0.002770390 -0.000742880 0.011651444 15 1 0.000586006 -0.000781192 0.015867479 16 1 -0.001718562 0.003028180 -0.011102598 ------------------------------------------------------------------- Cartesian Forces: Max 0.018064918 RMS 0.007101251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014428837 RMS 0.003054341 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04750 0.00926 0.01204 0.01341 0.01436 Eigenvalues --- 0.01538 0.01689 0.01751 0.02114 0.02392 Eigenvalues --- 0.02432 0.02634 0.03050 0.03547 0.03600 Eigenvalues --- 0.04202 0.04480 0.05605 0.06107 0.06459 Eigenvalues --- 0.06786 0.07458 0.07864 0.09166 0.10702 Eigenvalues --- 0.10817 0.11086 0.13977 0.18539 0.19787 Eigenvalues --- 0.23221 0.24436 0.26003 0.27344 0.27459 Eigenvalues --- 0.27700 0.27965 0.28664 0.44642 0.51404 Eigenvalues --- 0.52630 0.66539 Eigenvectors required to have negative eigenvalues: R11 D25 A28 R8 R17 1 0.26533 -0.25657 -0.24093 0.23619 0.23583 A32 A30 A22 D22 D34 1 0.23492 0.21267 -0.20830 -0.20083 0.19056 RFO step: Lambda0=6.947582647D-03 Lambda=-1.37893721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.03090526 RMS(Int)= 0.00087769 Iteration 2 RMS(Cart)= 0.00084407 RMS(Int)= 0.00052106 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00052106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67992 0.00502 0.00000 -0.01498 -0.01519 2.66473 R2 2.61341 -0.00372 0.00000 0.01567 0.01556 2.62897 R3 2.05682 -0.00008 0.00000 -0.00027 -0.00027 2.05655 R4 2.58850 -0.00357 0.00000 0.00919 0.00909 2.59759 R5 2.06070 -0.00010 0.00000 -0.00045 -0.00045 2.06025 R6 2.03830 0.00023 0.00000 -0.00039 -0.00039 2.03792 R7 2.03987 0.00205 0.00000 -0.00236 -0.00220 2.03767 R8 3.91900 0.01176 0.00000 0.06781 0.06772 3.98672 R9 2.60233 -0.00396 0.00000 0.01774 0.01796 2.62029 R10 2.04247 0.00015 0.00000 -0.00109 -0.00109 2.04138 R11 3.78923 0.01104 0.00000 0.06023 0.06063 3.84986 R12 2.02479 0.00216 0.00000 -0.00082 -0.00060 2.02419 R13 2.05320 -0.00009 0.00000 0.00196 0.00196 2.05516 R14 2.03518 0.00309 0.00000 0.00576 0.00585 2.04103 R15 3.97844 0.01346 0.00000 0.08744 0.08748 4.06592 R16 2.04818 0.00017 0.00000 0.00203 0.00203 2.05021 R17 4.01772 0.01443 0.00000 0.09444 0.09455 4.11227 R18 2.04407 0.00266 0.00000 0.00486 0.00479 2.04886 R19 4.48550 0.00722 0.00000 0.15904 0.15861 4.64411 A1 2.11096 0.00109 0.00000 -0.00116 -0.00168 2.10928 A2 2.06832 -0.00110 0.00000 0.00813 0.00836 2.07668 A3 2.09644 -0.00008 0.00000 -0.00783 -0.00757 2.08887 A4 2.11393 0.00130 0.00000 -0.00774 -0.00831 2.10562 A5 2.06520 -0.00112 0.00000 0.00841 0.00859 2.07379 A6 2.09694 -0.00021 0.00000 -0.00295 -0.00277 2.09417 A7 2.12820 0.00070 0.00000 0.00040 0.00028 2.12848 A8 2.14289 0.00015 0.00000 -0.00859 -0.00912 2.13376 A9 1.66668 0.00134 0.00000 0.00442 0.00427 1.67095 A10 1.99775 -0.00068 0.00000 0.00472 0.00518 2.00292 A11 1.59128 -0.00004 0.00000 -0.04142 -0.04144 1.54984 A12 2.11291 0.00119 0.00000 -0.00539 -0.00566 2.10725 A13 1.79752 0.00082 0.00000 -0.03261 -0.03275 1.76477 A14 2.15229 -0.00003 0.00000 -0.00297 -0.00253 2.14977 A15 1.36504 -0.00002 0.00000 -0.01112 -0.01125 1.35379 A16 2.00483 -0.00092 0.00000 0.00533 0.00495 2.00978 A17 2.08333 0.00145 0.00000 -0.01053 -0.01080 2.07254 A18 2.11590 0.00009 0.00000 -0.01395 -0.01635 2.09955 A19 1.64625 0.00171 0.00000 0.02425 0.02385 1.67010 A20 2.00616 -0.00099 0.00000 0.00435 0.00544 2.01161 A21 1.45558 -0.00069 0.00000 -0.05863 -0.05836 1.39723 A22 1.96889 -0.00221 0.00000 0.07556 0.07558 2.04447 A23 2.09566 0.00096 0.00000 -0.01059 -0.01077 2.08489 A24 1.62459 0.00041 0.00000 -0.03850 -0.03838 1.58621 A25 2.09747 0.00070 0.00000 0.00420 0.00453 2.10199 A26 1.53929 0.00052 0.00000 0.01983 0.01969 1.55897 A27 2.00228 -0.00092 0.00000 -0.01619 -0.01771 1.98457 A28 1.93999 -0.00250 0.00000 0.06990 0.06965 2.00964 A29 1.50660 0.00231 0.00000 -0.05898 -0.05930 1.44730 A30 1.17705 0.00209 0.00000 -0.07455 -0.07447 1.10258 A31 1.44884 0.00195 0.00000 -0.06178 -0.06188 1.38696 A32 1.19321 0.00252 0.00000 -0.07132 -0.07120 1.12201 D1 0.03893 0.00008 0.00000 0.01224 0.01240 0.05133 D2 3.05282 -0.00016 0.00000 -0.00835 -0.00838 3.04444 D3 -2.97180 0.00086 0.00000 0.02030 0.02049 -2.95131 D4 0.04209 0.00062 0.00000 -0.00029 -0.00028 0.04180 D5 -3.10210 0.00135 0.00000 -0.00935 -0.00947 -3.11157 D6 -1.53658 0.00225 0.00000 -0.00923 -0.00907 -1.54565 D7 0.50025 -0.00024 0.00000 0.05068 0.05071 0.55096 D8 -0.09346 0.00049 0.00000 -0.01634 -0.01643 -0.10989 D9 1.47205 0.00139 0.00000 -0.01622 -0.01602 1.45603 D10 -2.77430 -0.00111 0.00000 0.04369 0.04375 -2.73055 D11 2.98832 -0.00009 0.00000 -0.02595 -0.02612 2.96219 D12 -0.34455 0.00096 0.00000 -0.04839 -0.04833 -0.39289 D13 1.33322 -0.00100 0.00000 0.02038 0.02031 1.35354 D14 -0.02327 0.00022 0.00000 -0.00581 -0.00592 -0.02919 D15 2.92704 0.00127 0.00000 -0.02824 -0.02813 2.89891 D16 -1.67837 -0.00069 0.00000 0.04052 0.04052 -1.63785 D17 1.56623 -0.00046 0.00000 0.03783 0.03736 1.60359 D18 -1.75356 0.00065 0.00000 0.01663 0.01627 -1.73729 D19 -1.87888 0.00153 0.00000 0.01193 0.01149 -1.86739 D20 2.27076 0.00071 0.00000 0.01640 0.01575 2.28652 D21 -0.08879 -0.00022 0.00000 0.00160 0.00169 -0.08710 D22 -2.79607 -0.00146 0.00000 0.05389 0.05357 -2.74250 D23 1.39215 -0.00002 0.00000 -0.05241 -0.05224 1.33991 D24 -1.55356 -0.00086 0.00000 0.03457 0.03459 -1.51897 D25 2.02234 -0.00210 0.00000 0.08686 0.08646 2.10881 D26 -0.07263 -0.00066 0.00000 -0.01944 -0.01934 -0.09197 D27 2.87022 0.00139 0.00000 -0.01868 -0.01877 2.85144 D28 0.16294 0.00015 0.00000 0.03361 0.03310 0.19604 D29 -1.93204 0.00159 0.00000 -0.07269 -0.07270 -2.00474 D30 -1.92328 0.00215 0.00000 0.00298 0.00360 -1.91968 D31 2.27384 0.00102 0.00000 0.00662 0.00671 2.28055 D32 1.77427 -0.00113 0.00000 -0.00009 0.00009 1.77436 D33 -1.53961 0.00058 0.00000 -0.02019 -0.02030 -1.55992 D34 -1.88140 -0.00009 0.00000 -0.08137 -0.08152 -1.96292 D35 1.67656 -0.00184 0.00000 -0.02800 -0.02780 1.64876 D36 0.04766 0.00051 0.00000 0.00279 0.00305 0.05072 D37 2.11600 -0.00100 0.00000 0.02141 0.02355 2.13955 D38 -2.08851 0.00029 0.00000 0.00731 0.00864 -2.07988 D39 -0.09317 -0.00120 0.00000 -0.00719 -0.00777 -0.10095 D40 2.07411 -0.00099 0.00000 0.00142 0.00036 2.07447 D41 -2.11425 -0.00001 0.00000 -0.00811 -0.00968 -2.12393 D42 -0.09179 -0.00117 0.00000 -0.00675 -0.00727 -0.09906 D43 -1.82018 0.00137 0.00000 -0.00093 -0.00142 -1.82160 D44 1.75883 -0.00059 0.00000 0.05501 0.05420 1.81303 D45 0.04660 0.00050 0.00000 0.00240 0.00259 0.04919 Item Value Threshold Converged? Maximum Force 0.014429 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.111304 0.001800 NO RMS Displacement 0.031295 0.001200 NO Predicted change in Energy=-3.170433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.568899 -0.448777 0.383757 2 6 0 4.978605 -0.455836 0.417022 3 6 0 5.683594 0.721929 0.490140 4 6 0 4.709941 1.783554 2.132365 5 6 0 3.335779 1.628526 2.030892 6 6 0 2.861729 0.749087 0.362815 7 1 0 3.033786 -1.388441 0.506378 8 1 0 5.496977 -1.408819 0.525321 9 1 0 6.745026 0.740900 0.679854 10 1 0 5.171091 2.745483 1.962145 11 1 0 2.721438 2.509060 1.857690 12 1 0 1.777007 0.728369 0.365678 13 1 0 5.264157 1.664179 0.175576 14 1 0 2.840508 0.813532 2.537875 15 1 0 5.354707 1.037107 2.550058 16 1 0 3.279728 1.625281 -0.119965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410116 0.000000 3 C 2.419464 1.374586 0.000000 4 C 3.056617 2.833628 2.184479 0.000000 5 C 2.661313 3.106126 2.950944 1.386597 0.000000 6 C 1.391189 2.436378 2.824866 2.759949 1.944381 7 H 1.088278 2.158716 3.387536 3.938893 3.393734 8 H 2.158519 1.090237 2.139194 3.659680 4.020322 9 H 3.404524 2.149767 1.078420 2.708964 3.773082 10 H 3.906613 3.559901 2.554257 1.080251 2.149579 11 H 3.411667 3.995114 3.719999 2.134467 1.087546 12 H 2.144033 3.413972 3.908574 3.582834 2.452140 13 H 2.716951 2.152742 1.078291 2.037260 2.676212 14 H 2.600809 3.268145 3.504960 2.144798 1.080064 15 H 3.176448 2.630622 2.109684 1.071155 2.166883 16 H 2.153850 2.739631 2.639477 2.672742 2.151590 6 7 8 9 10 6 C 0.000000 7 H 2.149242 0.000000 8 H 3.409912 2.463348 0.000000 9 H 3.896225 4.282228 2.490541 0.000000 10 H 3.446245 4.876131 4.407821 2.853050 0.000000 11 H 2.313404 4.136921 4.982831 4.550049 2.463251 12 H 1.084924 2.465801 4.293162 4.977959 4.258786 13 H 2.577617 3.795059 3.101587 1.816511 2.090384 14 H 2.176119 3.002169 4.005752 4.324671 3.081479 15 H 3.328953 3.930214 3.178420 2.349125 1.816013 16 H 1.084211 3.087930 3.812918 3.664714 3.027753 11 12 13 14 15 11 H 0.000000 12 H 2.507770 0.000000 13 H 3.163661 3.615536 0.000000 14 H 1.830750 2.420068 3.489718 0.000000 15 H 3.095178 4.203186 2.457556 2.524150 0.000000 16 H 2.236934 1.816170 2.006693 2.813533 3.432275 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 0.918232 1.105621 -0.221783 2 6 0 1.502399 -0.177781 -0.229107 3 6 0 0.905220 -1.223172 0.434235 4 6 0 -1.166522 -1.129505 -0.252104 5 6 0 -1.580935 0.193243 -0.287479 6 6 0 -0.240775 1.357822 0.505201 7 1 0 1.308461 1.866512 -0.894921 8 1 0 2.356207 -0.362866 -0.881312 9 1 0 1.238410 -2.241519 0.311998 10 1 0 -1.578536 -1.817999 0.471196 11 1 0 -2.387637 0.506429 0.371233 12 1 0 -0.686644 2.346348 0.472371 13 1 0 0.212598 -1.069016 1.246161 14 1 0 -1.472210 0.774279 -1.191424 15 1 0 -0.576560 -1.579715 -1.024522 16 1 0 -0.439798 0.820178 1.425442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908708 3.8517469 2.4282014 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 144.7279304224 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003764 -0.000288 -0.002522 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.124275093591 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0059 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 0.000716121 -0.000547195 -0.003458614 2 6 -0.001427626 -0.000819327 0.002247449 3 6 -0.000213636 0.000649769 -0.004089703 4 6 -0.002445771 -0.002061163 0.003052942 5 6 0.001320191 -0.000889643 0.003908387 6 6 0.001539962 -0.001351600 -0.004780632 7 1 0.000537521 -0.000263181 -0.000250111 8 1 -0.000537600 -0.000212728 -0.000228761 9 1 0.000251311 0.000191055 -0.000259724 10 1 0.000761153 -0.000254071 -0.000509179 11 1 -0.001304955 0.000050598 0.002359046 12 1 -0.000185811 0.000882982 0.001245722 13 1 0.003996883 0.002899768 -0.015519665 14 1 -0.002114956 0.000609326 0.009999054 15 1 0.000090922 -0.000031229 0.016174653 16 1 -0.000983711 0.001146639 -0.009890866 ------------------------------------------------------------------- Cartesian Forces: Max 0.016174653 RMS 0.004196887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007798671 RMS 0.001793324 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06325 0.00898 0.01108 0.01337 0.01428 Eigenvalues --- 0.01667 0.01709 0.01800 0.02081 0.02295 Eigenvalues --- 0.02407 0.02931 0.02937 0.03526 0.03587 Eigenvalues --- 0.04141 0.04416 0.05527 0.06007 0.06383 Eigenvalues --- 0.06755 0.07430 0.07766 0.09187 0.10672 Eigenvalues --- 0.10736 0.11043 0.13859 0.18153 0.19438 Eigenvalues --- 0.23132 0.24379 0.25999 0.27336 0.27445 Eigenvalues --- 0.27691 0.27955 0.28632 0.44492 0.51327 Eigenvalues --- 0.52506 0.66503 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A30 A22 1 -0.27781 -0.25495 0.24933 0.23038 -0.22594 A29 A31 D29 D22 D34 1 0.20916 0.20888 0.20651 -0.20080 0.19094 RFO step: Lambda0=2.122091023D-06 Lambda=-9.90753436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.02184345 RMS(Int)= 0.00036134 Iteration 2 RMS(Cart)= 0.00033747 RMS(Int)= 0.00018102 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66473 -0.00078 0.00000 0.00549 0.00545 2.67018 R2 2.62897 0.00057 0.00000 -0.01272 -0.01288 2.61608 R3 2.05655 -0.00007 0.00000 0.00072 0.00072 2.05727 R4 2.59759 0.00178 0.00000 -0.00316 -0.00304 2.59455 R5 2.06025 -0.00009 0.00000 0.00048 0.00048 2.06073 R6 2.03792 0.00021 0.00000 0.00188 0.00188 2.03980 R7 2.03767 0.00002 0.00000 -0.00082 -0.00064 2.03704 R8 3.98672 0.00588 0.00000 0.10939 0.10950 4.09623 R9 2.62029 0.00122 0.00000 -0.00866 -0.00865 2.61164 R10 2.04138 0.00018 0.00000 0.00094 0.00094 2.04232 R11 3.84986 0.00685 0.00000 0.12601 0.12618 3.97605 R12 2.02419 0.00041 0.00000 0.00305 0.00325 2.02744 R13 2.05516 0.00040 0.00000 -0.00094 -0.00094 2.05422 R14 2.04103 0.00141 0.00000 0.00701 0.00696 2.04799 R15 4.06592 0.00746 0.00000 0.10777 0.10780 4.17372 R16 2.05021 0.00017 0.00000 -0.00086 -0.00086 2.04935 R17 4.11227 0.00780 0.00000 0.11389 0.11378 4.22605 R18 2.04886 0.00121 0.00000 0.00459 0.00458 2.05344 R19 4.64411 0.00761 0.00000 0.17022 0.16995 4.81406 A1 2.10928 0.00021 0.00000 -0.00202 -0.00227 2.10701 A2 2.07668 -0.00081 0.00000 -0.00774 -0.00766 2.06902 A3 2.08887 0.00049 0.00000 0.00763 0.00766 2.09653 A4 2.10562 0.00089 0.00000 0.00912 0.00922 2.11484 A5 2.07379 -0.00109 0.00000 -0.00973 -0.00979 2.06400 A6 2.09417 0.00022 0.00000 0.00132 0.00127 2.09545 A7 2.12848 0.00020 0.00000 -0.00527 -0.00545 2.12303 A8 2.13376 0.00067 0.00000 0.01488 0.01524 2.14901 A9 1.67095 -0.00041 0.00000 -0.01231 -0.01244 1.65851 A10 2.00292 -0.00101 0.00000 -0.01374 -0.01416 1.98876 A11 1.54984 -0.00025 0.00000 -0.00906 -0.00893 1.54090 A12 2.10725 0.00088 0.00000 0.00370 0.00370 2.11095 A13 1.76477 0.00113 0.00000 0.02076 0.02059 1.78536 A14 2.14977 -0.00018 0.00000 0.00345 0.00300 2.15276 A15 1.35379 -0.00103 0.00000 -0.03491 -0.03469 1.31910 A16 2.00978 -0.00089 0.00000 -0.01198 -0.01189 1.99788 A17 2.07254 0.00088 0.00000 0.01325 0.01336 2.08590 A18 2.09955 -0.00009 0.00000 0.00770 0.00754 2.10709 A19 1.67010 -0.00020 0.00000 -0.01049 -0.01038 1.65973 A20 2.01161 -0.00126 0.00000 -0.02215 -0.02211 1.98950 A21 1.39723 0.00059 0.00000 0.01160 0.01166 1.40889 A22 2.04447 0.00079 0.00000 0.00392 0.00397 2.04844 A23 2.08489 0.00076 0.00000 0.01186 0.01187 2.09676 A24 1.58621 0.00034 0.00000 0.00408 0.00396 1.59017 A25 2.10199 -0.00031 0.00000 -0.00441 -0.00455 2.09744 A26 1.55897 -0.00062 0.00000 -0.02592 -0.02588 1.53309 A27 1.98457 -0.00058 0.00000 0.00342 0.00333 1.98791 A28 2.00964 0.00067 0.00000 0.00129 0.00141 2.01105 A29 1.44730 -0.00142 0.00000 -0.04473 -0.04452 1.40278 A30 1.10258 -0.00083 0.00000 -0.00443 -0.00449 1.09809 A31 1.38696 -0.00103 0.00000 -0.03726 -0.03711 1.34986 A32 1.12201 -0.00068 0.00000 -0.00161 -0.00175 1.12027 D1 0.05133 -0.00085 0.00000 -0.02379 -0.02386 0.02747 D2 3.04444 -0.00064 0.00000 -0.01829 -0.01826 3.02618 D3 -2.95131 0.00003 0.00000 -0.00674 -0.00693 -2.95824 D4 0.04180 0.00023 0.00000 -0.00124 -0.00133 0.04047 D5 -3.11157 0.00125 0.00000 0.04260 0.04265 -3.06892 D6 -1.54565 0.00074 0.00000 0.01529 0.01517 -1.53048 D7 0.55096 0.00168 0.00000 0.01808 0.01797 0.56892 D8 -0.10989 0.00027 0.00000 0.02422 0.02423 -0.08566 D9 1.45603 -0.00024 0.00000 -0.00309 -0.00324 1.45279 D10 -2.73055 0.00070 0.00000 -0.00030 -0.00045 -2.73100 D11 2.96219 -0.00003 0.00000 0.00477 0.00503 2.96722 D12 -0.39289 -0.00097 0.00000 -0.02103 -0.02097 -0.41386 D13 1.35354 0.00050 0.00000 0.02389 0.02395 1.37748 D14 -0.02919 -0.00013 0.00000 0.00014 0.00025 -0.02894 D15 2.89891 -0.00107 0.00000 -0.02567 -0.02575 2.87316 D16 -1.63785 0.00040 0.00000 0.01926 0.01917 -1.61868 D17 1.60359 -0.00008 0.00000 0.00506 0.00573 1.60932 D18 -1.73729 -0.00083 0.00000 -0.01837 -0.01779 -1.75508 D19 -1.86739 0.00080 0.00000 0.00992 0.01032 -1.85707 D20 2.28652 0.00064 0.00000 0.01664 0.01700 2.30352 D21 -0.08710 -0.00067 0.00000 -0.02190 -0.02184 -0.10894 D22 -2.74250 0.00073 0.00000 -0.01314 -0.01303 -2.75553 D23 1.33991 -0.00008 0.00000 -0.01405 -0.01397 1.32594 D24 -1.51897 -0.00021 0.00000 0.00660 0.00656 -1.51242 D25 2.10881 0.00118 0.00000 0.01536 0.01536 2.12417 D26 -0.09197 0.00037 0.00000 0.01445 0.01443 -0.07754 D27 2.85144 -0.00191 0.00000 -0.05287 -0.05296 2.79849 D28 0.19604 -0.00052 0.00000 -0.04412 -0.04415 0.15189 D29 -2.00474 -0.00132 0.00000 -0.04503 -0.04508 -2.04982 D30 -1.91968 0.00113 0.00000 0.00654 0.00620 -1.91349 D31 2.28055 0.00049 0.00000 0.00923 0.00922 2.28977 D32 1.77436 0.00131 0.00000 0.04186 0.04224 1.81660 D33 -1.55992 0.00032 0.00000 0.01404 0.01450 -1.54542 D34 -1.96292 -0.00010 0.00000 0.00917 0.00900 -1.95392 D35 1.64876 0.00069 0.00000 0.00858 0.00845 1.65721 D36 0.05072 0.00024 0.00000 0.00412 0.00403 0.05474 D37 2.13955 -0.00044 0.00000 -0.00667 -0.00679 2.13276 D38 -2.07988 0.00050 0.00000 0.00853 0.00841 -2.07147 D39 -0.10095 -0.00061 0.00000 -0.01065 -0.01066 -0.11160 D40 2.07447 -0.00051 0.00000 -0.01263 -0.01281 2.06165 D41 -2.12393 0.00024 0.00000 -0.00107 -0.00116 -2.12509 D42 -0.09906 -0.00059 0.00000 -0.01034 -0.01034 -0.10939 D43 -1.82160 -0.00054 0.00000 0.00043 0.00051 -1.82109 D44 1.81303 -0.00050 0.00000 -0.02532 -0.02532 1.78771 D45 0.04919 0.00023 0.00000 0.00391 0.00382 0.05301 Item Value Threshold Converged? Maximum Force 0.007799 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.096159 0.001800 NO RMS Displacement 0.021905 0.001200 NO Predicted change in Energy=-4.445586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.565579 -0.448407 0.364753 2 6 0 4.977596 -0.447285 0.417399 3 6 0 5.685606 0.727578 0.476462 4 6 0 4.706689 1.775723 2.141842 5 6 0 3.334941 1.631031 2.056060 6 6 0 2.857852 0.741103 0.338752 7 1 0 3.040934 -1.393583 0.493457 8 1 0 5.490179 -1.401046 0.546890 9 1 0 6.746357 0.740048 0.675935 10 1 0 5.178227 2.728711 1.948235 11 1 0 2.713320 2.507370 1.890876 12 1 0 1.773791 0.730365 0.366479 13 1 0 5.295446 1.668861 0.124691 14 1 0 2.829859 0.823701 2.573380 15 1 0 5.349568 1.045528 2.594150 16 1 0 3.277028 1.615436 -0.151761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412998 0.000000 3 C 2.426919 1.372979 0.000000 4 C 3.067072 2.826457 2.197813 0.000000 5 C 2.690311 3.114952 2.972707 1.382023 0.000000 6 C 1.384372 2.431412 2.831138 2.782044 1.992168 7 H 1.088658 2.156832 3.390266 3.941626 3.417083 8 H 2.155175 1.090490 2.138736 3.639999 4.014491 9 H 3.409781 2.145953 1.079415 2.716938 3.786338 10 H 3.898990 3.531383 2.535367 1.080749 2.148076 11 H 3.433950 4.003507 3.742020 2.138179 1.087046 12 H 2.144764 3.413770 3.913363 3.584212 2.470440 13 H 2.744612 2.159811 1.077953 2.104033 2.752308 14 H 2.652843 3.297944 3.544235 2.148270 1.083748 15 H 3.222525 2.665539 2.167629 1.072875 2.165889 16 H 2.146973 2.733257 2.642765 2.707441 2.208635 6 7 8 9 10 6 C 0.000000 7 H 2.148101 0.000000 8 H 3.400187 2.449839 0.000000 9 H 3.903096 4.279701 2.485743 0.000000 10 H 3.453283 4.865975 4.372182 2.834177 0.000000 11 H 2.355776 4.156627 4.979253 4.567811 2.475490 12 H 1.084469 2.476476 4.288007 4.982195 4.252708 13 H 2.616949 3.820652 3.104916 1.808785 2.112424 14 H 2.236329 3.047455 4.016648 4.352729 3.087832 15 H 3.374632 3.961308 3.193238 2.392464 1.810985 16 H 1.086633 3.086461 3.805958 3.672550 3.043669 11 12 13 14 15 11 H 0.000000 12 H 2.522747 0.000000 13 H 3.238809 3.652573 0.000000 14 H 1.820477 2.448347 3.576240 0.000000 15 H 3.095380 4.224693 2.547489 2.529540 0.000000 16 H 2.299060 1.819793 2.037962 2.872838 3.487154 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 0.944547 1.092604 -0.227389 2 6 0 1.487513 -0.211757 -0.247201 3 6 0 0.890986 -1.240341 0.439270 4 6 0 -1.193697 -1.106163 -0.243720 5 6 0 -1.597859 0.214781 -0.285476 6 6 0 -0.189812 1.375308 0.514094 7 1 0 1.344485 1.833140 -0.917919 8 1 0 2.314229 -0.416572 -0.928201 9 1 0 1.201327 -2.265483 0.305452 10 1 0 -1.584677 -1.783705 0.501994 11 1 0 -2.392861 0.552662 0.374431 12 1 0 -0.637494 2.362053 0.469504 13 1 0 0.246879 -1.085629 1.289666 14 1 0 -1.506410 0.793283 -1.197333 15 1 0 -0.655943 -1.583788 -1.039808 16 1 0 -0.379601 0.847443 1.444743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442051 3.8096445 2.4122828 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 144.3323852392 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.001623 -0.005475 0.010173 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119672297037 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0057 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 -0.001472956 0.000573285 -0.000829364 2 6 0.002232007 0.001221777 0.000735040 3 6 0.000242276 -0.002824677 -0.005219694 4 6 -0.005086886 0.000014197 0.004981537 5 6 0.004268179 0.000544950 0.007864827 6 6 -0.000260340 -0.002045990 -0.007799190 7 1 0.000190010 -0.000080098 0.000015727 8 1 -0.000121923 -0.000059166 0.000188755 9 1 0.000172668 0.000087191 0.000152750 10 1 0.000354908 -0.000180390 -0.000869065 11 1 -0.000397513 -0.000731132 -0.000571385 12 1 0.000160144 0.000669620 0.000658441 13 1 0.001929651 0.001744804 -0.011218040 14 1 -0.000277204 0.000520870 0.005233610 15 1 -0.000428218 -0.000521621 0.011658521 16 1 -0.001504804 0.001066381 -0.004982468 ------------------------------------------------------------------- Cartesian Forces: Max 0.011658521 RMS 0.003444740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006189791 RMS 0.001410018 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06668 0.00847 0.00984 0.01342 0.01428 Eigenvalues --- 0.01605 0.01679 0.01725 0.02120 0.02233 Eigenvalues --- 0.02425 0.02837 0.02990 0.03521 0.03609 Eigenvalues --- 0.04132 0.04380 0.05511 0.05985 0.06368 Eigenvalues --- 0.06743 0.07423 0.07753 0.09136 0.10664 Eigenvalues --- 0.10724 0.11027 0.13812 0.18037 0.19237 Eigenvalues --- 0.23061 0.24368 0.25996 0.27336 0.27440 Eigenvalues --- 0.27686 0.27953 0.28618 0.44459 0.51302 Eigenvalues --- 0.52487 0.66497 Eigenvectors required to have negative eigenvalues: D25 A28 A32 R11 A30 1 -0.26986 -0.25189 0.24608 0.22470 0.22431 A22 R8 D22 R17 D34 1 -0.22019 0.21137 -0.20869 0.20313 0.18996 RFO step: Lambda0=5.074702133D-04 Lambda=-7.40708055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.02429220 RMS(Int)= 0.00045426 Iteration 2 RMS(Cart)= 0.00052831 RMS(Int)= 0.00015318 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67018 0.00168 0.00000 -0.00098 -0.00095 2.66923 R2 2.61608 -0.00012 0.00000 0.00417 0.00421 2.62029 R3 2.05727 -0.00002 0.00000 0.00032 0.00032 2.05759 R4 2.59455 -0.00135 0.00000 0.00230 0.00229 2.59684 R5 2.06073 0.00002 0.00000 -0.00005 -0.00005 2.06068 R6 2.03980 0.00020 0.00000 0.00087 0.00087 2.04067 R7 2.03704 0.00071 0.00000 -0.00233 -0.00219 2.03485 R8 4.09623 0.00552 0.00000 0.09267 0.09281 4.18903 R9 2.61164 -0.00241 0.00000 -0.00075 -0.00078 2.61087 R10 2.04232 0.00015 0.00000 -0.00006 -0.00006 2.04226 R11 3.97605 0.00592 0.00000 0.10849 0.10852 4.08457 R12 2.02744 0.00059 0.00000 -0.00135 -0.00134 2.02610 R13 2.05422 -0.00028 0.00000 -0.00076 -0.00076 2.05346 R14 2.04799 -0.00020 0.00000 0.00021 0.00021 2.04820 R15 4.17372 0.00578 0.00000 0.09280 0.09292 4.26663 R16 2.04935 -0.00015 0.00000 -0.00058 -0.00058 2.04877 R17 4.22605 0.00619 0.00000 0.10610 0.10615 4.33220 R18 2.05344 -0.00013 0.00000 -0.00060 -0.00067 2.05277 R19 4.81406 0.00552 0.00000 0.18851 0.18819 5.00225 A1 2.10701 0.00041 0.00000 0.00197 0.00181 2.10882 A2 2.06902 -0.00049 0.00000 -0.00098 -0.00091 2.06811 A3 2.09653 0.00001 0.00000 -0.00245 -0.00241 2.09412 A4 2.11484 0.00023 0.00000 -0.00158 -0.00179 2.11305 A5 2.06400 -0.00026 0.00000 0.00059 0.00066 2.06466 A6 2.09545 0.00001 0.00000 -0.00025 -0.00016 2.09529 A7 2.12303 0.00016 0.00000 -0.00158 -0.00172 2.12131 A8 2.14901 0.00005 0.00000 -0.00632 -0.00646 2.14255 A9 1.65851 -0.00007 0.00000 -0.01401 -0.01406 1.64445 A10 1.98876 -0.00020 0.00000 0.00221 0.00209 1.99086 A11 1.54090 -0.00004 0.00000 -0.02138 -0.02158 1.51933 A12 2.11095 0.00041 0.00000 0.00214 0.00202 2.11297 A13 1.78536 0.00060 0.00000 -0.00478 -0.00473 1.78063 A14 2.15276 -0.00029 0.00000 -0.01426 -0.01455 2.13821 A15 1.31910 -0.00037 0.00000 -0.02595 -0.02599 1.29311 A16 1.99788 -0.00015 0.00000 0.00674 0.00680 2.00468 A17 2.08590 0.00061 0.00000 0.00640 0.00642 2.09232 A18 2.10709 -0.00010 0.00000 -0.00996 -0.01038 2.09670 A19 1.65973 0.00058 0.00000 0.00772 0.00770 1.66743 A20 1.98950 -0.00031 0.00000 0.00176 0.00215 1.99164 A21 1.40889 -0.00068 0.00000 -0.03735 -0.03722 1.37166 A22 2.04844 -0.00025 0.00000 0.03221 0.03227 2.08071 A23 2.09676 0.00046 0.00000 0.00205 0.00206 2.09882 A24 1.59017 -0.00039 0.00000 -0.02642 -0.02633 1.56384 A25 2.09744 0.00055 0.00000 0.01071 0.01076 2.10820 A26 1.53309 0.00016 0.00000 0.00063 0.00070 1.53379 A27 1.98791 -0.00061 0.00000 -0.01107 -0.01112 1.97678 A28 2.01105 -0.00053 0.00000 0.02308 0.02303 2.03408 A29 1.40278 -0.00011 0.00000 -0.06130 -0.06147 1.34131 A30 1.09809 0.00028 0.00000 -0.03093 -0.03095 1.06714 A31 1.34986 0.00010 0.00000 -0.05370 -0.05410 1.29575 A32 1.12027 0.00046 0.00000 -0.02502 -0.02504 1.09523 D1 0.02747 -0.00025 0.00000 -0.00828 -0.00835 0.01911 D2 3.02618 -0.00040 0.00000 -0.01817 -0.01827 3.00791 D3 -2.95824 0.00027 0.00000 0.00257 0.00250 -2.95574 D4 0.04047 0.00012 0.00000 -0.00733 -0.00741 0.03306 D5 -3.06892 0.00098 0.00000 0.02341 0.02336 -3.04556 D6 -1.53048 0.00093 0.00000 0.00882 0.00881 -1.52167 D7 0.56892 0.00022 0.00000 0.02258 0.02248 0.59141 D8 -0.08566 0.00040 0.00000 0.01253 0.01248 -0.07317 D9 1.45279 0.00036 0.00000 -0.00206 -0.00207 1.45072 D10 -2.73100 -0.00036 0.00000 0.01170 0.01161 -2.71940 D11 2.96722 -0.00018 0.00000 -0.00994 -0.01006 2.95716 D12 -0.41386 -0.00016 0.00000 -0.03966 -0.03981 -0.45366 D13 1.37748 -0.00011 0.00000 0.02407 0.02412 1.40160 D14 -0.02894 -0.00001 0.00000 0.00006 -0.00004 -0.02898 D15 2.87316 0.00001 0.00000 -0.02965 -0.02978 2.84338 D16 -1.61868 0.00006 0.00000 0.03408 0.03414 -1.58454 D17 1.60932 -0.00004 0.00000 0.02787 0.02755 1.63687 D18 -1.75508 0.00002 0.00000 -0.00014 -0.00055 -1.75563 D19 -1.85707 0.00037 0.00000 -0.00150 -0.00121 -1.85828 D20 2.30352 0.00021 0.00000 0.00217 0.00205 2.30557 D21 -0.10894 -0.00002 0.00000 -0.00185 -0.00191 -0.11085 D22 -2.75553 -0.00038 0.00000 0.00176 0.00160 -2.75393 D23 1.32594 -0.00047 0.00000 -0.04038 -0.04040 1.28554 D24 -1.51242 0.00002 0.00000 0.03104 0.03102 -1.48140 D25 2.12417 -0.00034 0.00000 0.03464 0.03454 2.15871 D26 -0.07754 -0.00043 0.00000 -0.00749 -0.00747 -0.08500 D27 2.79849 -0.00014 0.00000 -0.02967 -0.02962 2.76886 D28 0.15189 -0.00050 0.00000 -0.02606 -0.02611 0.12578 D29 -2.04982 -0.00059 0.00000 -0.06819 -0.06811 -2.11793 D30 -1.91349 0.00050 0.00000 -0.00630 -0.00632 -1.91980 D31 2.28977 0.00022 0.00000 -0.00659 -0.00684 2.28293 D32 1.81660 0.00051 0.00000 0.03454 0.03423 1.85083 D33 -1.54542 0.00047 0.00000 0.00802 0.00773 -1.53769 D34 -1.95392 -0.00035 0.00000 -0.02821 -0.02817 -1.98209 D35 1.65721 -0.00093 0.00000 -0.02626 -0.02625 1.63097 D36 0.05474 0.00018 0.00000 0.00339 0.00344 0.05818 D37 2.13276 -0.00037 0.00000 0.00089 0.00107 2.13383 D38 -2.07147 0.00016 0.00000 0.00590 0.00623 -2.06525 D39 -0.11160 -0.00054 0.00000 -0.00936 -0.00958 -0.12118 D40 2.06165 -0.00028 0.00000 -0.00367 -0.00403 2.05762 D41 -2.12509 0.00019 0.00000 -0.00077 -0.00094 -2.12603 D42 -0.10939 -0.00051 0.00000 -0.00863 -0.00879 -0.11818 D43 -1.82109 0.00071 0.00000 0.01349 0.01328 -1.80781 D44 1.78771 -0.00026 0.00000 0.00964 0.00943 1.79714 D45 0.05301 0.00016 0.00000 0.00280 0.00278 0.05579 Item Value Threshold Converged? Maximum Force 0.006190 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.104634 0.001800 NO RMS Displacement 0.024519 0.001200 NO Predicted change in Energy=-3.062166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.563296 -0.437182 0.357930 2 6 0 4.974267 -0.436262 0.423496 3 6 0 5.681191 0.741154 0.471973 4 6 0 4.716071 1.757536 2.147688 5 6 0 3.344928 1.608295 2.066801 6 6 0 2.853059 0.753037 0.317955 7 1 0 3.037395 -1.380238 0.498008 8 1 0 5.485041 -1.386756 0.580913 9 1 0 6.738656 0.756583 0.690282 10 1 0 5.187617 2.705388 1.930505 11 1 0 2.715958 2.475040 1.882569 12 1 0 1.769655 0.744226 0.357558 13 1 0 5.302394 1.665206 0.069321 14 1 0 2.851487 0.810491 2.609733 15 1 0 5.345223 1.043900 2.642091 16 1 0 3.256732 1.624715 -0.189222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412494 0.000000 3 C 2.426306 1.374190 0.000000 4 C 3.057599 2.802187 2.184607 0.000000 5 C 2.674304 3.087946 2.958637 1.381611 0.000000 6 C 1.386598 2.434152 2.832348 2.797813 2.007950 7 H 1.088829 2.155949 3.389784 3.922375 3.389250 8 H 2.155114 1.090463 2.139706 3.596202 3.969670 9 H 3.408584 2.146421 1.079875 2.686408 3.760001 10 H 3.871325 3.490925 2.495825 1.080716 2.148881 11 H 3.394634 3.962895 3.713320 2.141390 1.086642 12 H 2.147760 3.415764 3.913211 3.593429 2.479841 13 H 2.743683 2.156218 1.076795 2.161460 2.797291 14 H 2.670951 3.292449 3.547118 2.141741 1.083859 15 H 3.253653 2.692704 2.216741 1.072168 2.156544 16 H 2.155174 2.751904 2.663806 2.758344 2.257806 6 7 8 9 10 6 C 0.000000 7 H 2.148781 0.000000 8 H 3.402233 2.449058 0.000000 9 H 3.903397 4.278120 2.485440 0.000000 10 H 3.444148 4.834029 4.319201 2.782394 0.000000 11 H 2.330689 4.108954 4.927027 4.533955 2.482832 12 H 1.084164 2.477950 4.288947 4.980144 4.242969 13 H 2.625474 3.819519 3.099929 1.809430 2.135218 14 H 2.292499 3.048482 3.984923 4.335583 3.083746 15 H 3.420101 3.974872 3.189998 2.415319 1.814314 16 H 1.086280 3.090329 3.824582 3.694723 3.064215 11 12 13 14 15 11 H 0.000000 12 H 2.493365 0.000000 13 H 3.260882 3.662176 0.000000 14 H 1.821499 2.499409 3.631966 0.000000 15 H 3.088376 4.253655 2.647074 2.504844 0.000000 16 H 2.303868 1.812631 2.062333 2.943015 3.565877 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 0.940199 1.087735 -0.238777 2 6 0 1.470831 -0.221103 -0.261435 3 6 0 0.882579 -1.237297 0.452504 4 6 0 -1.186954 -1.108653 -0.235241 5 6 0 -1.586328 0.212724 -0.292796 6 6 0 -0.178049 1.387990 0.524126 7 1 0 1.326098 1.817070 -0.949200 8 1 0 2.269920 -0.442725 -0.969567 9 1 0 1.173699 -2.267785 0.312958 10 1 0 -1.554450 -1.769145 0.537186 11 1 0 -2.357680 0.574999 0.381417 12 1 0 -0.630705 2.371442 0.466368 13 1 0 0.294794 -1.063046 1.337735 14 1 0 -1.520233 0.760974 -1.225429 15 1 0 -0.701467 -1.600144 -1.055170 16 1 0 -0.353653 0.889984 1.473419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4952551 3.8411580 2.4321906 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 144.3035989659 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003949 -0.003289 0.001485 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116646225021 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000418623 0.001364605 -0.001113742 2 6 -0.000395455 -0.000151718 0.000458336 3 6 -0.000390402 -0.000832097 -0.002007061 4 6 -0.001630271 -0.000716083 0.001093274 5 6 0.000681121 0.000777020 0.003754196 6 6 0.000856109 -0.002522068 -0.003498817 7 1 0.000156316 -0.000026401 -0.000131748 8 1 -0.000197545 -0.000032094 0.000102629 9 1 0.000110287 0.000095642 -0.000082322 10 1 0.000332292 -0.000081050 -0.000208122 11 1 -0.000229824 -0.000294905 0.000322830 12 1 0.000072465 0.000118469 0.000517231 13 1 0.001468169 0.002197017 -0.009201703 14 1 -0.000782405 0.000152292 0.002975593 15 1 0.000757111 -0.000609774 0.009849382 16 1 -0.000389345 0.000561146 -0.002829958 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849382 RMS 0.002308451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004801862 RMS 0.000907053 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06710 0.00640 0.00945 0.01371 0.01405 Eigenvalues --- 0.01658 0.01705 0.01714 0.02108 0.02248 Eigenvalues --- 0.02412 0.02837 0.02977 0.03521 0.03699 Eigenvalues --- 0.04106 0.04319 0.05463 0.05918 0.06321 Eigenvalues --- 0.06699 0.07389 0.07699 0.09080 0.10627 Eigenvalues --- 0.10688 0.11007 0.13718 0.17772 0.18930 Eigenvalues --- 0.22980 0.24337 0.25994 0.27333 0.27431 Eigenvalues --- 0.27677 0.27948 0.28596 0.44436 0.51270 Eigenvalues --- 0.52444 0.66476 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A30 A22 1 -0.27098 -0.25005 0.24491 0.22378 -0.22030 R11 D22 R8 R17 A31 1 0.21314 -0.20732 0.20251 0.19693 0.19357 RFO step: Lambda0=6.338027813D-05 Lambda=-4.92847653D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.02294611 RMS(Int)= 0.00067565 Iteration 2 RMS(Cart)= 0.00078448 RMS(Int)= 0.00028652 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66923 -0.00034 0.00000 -0.00385 -0.00410 2.66512 R2 2.62029 -0.00153 0.00000 -0.01054 -0.01083 2.60946 R3 2.05759 -0.00007 0.00000 0.00059 0.00059 2.05817 R4 2.59684 0.00032 0.00000 0.00202 0.00205 2.59890 R5 2.06068 -0.00005 0.00000 -0.00022 -0.00022 2.06045 R6 2.04067 0.00009 0.00000 0.00134 0.00134 2.04200 R7 2.03485 0.00088 0.00000 0.00487 0.00536 2.04021 R8 4.18903 0.00339 0.00000 0.10238 0.10271 4.29175 R9 2.61087 0.00036 0.00000 0.00322 0.00346 2.61433 R10 2.04226 0.00012 0.00000 0.00100 0.00100 2.04326 R11 4.08457 0.00348 0.00000 0.10814 0.10876 4.19333 R12 2.02610 0.00109 0.00000 0.00723 0.00764 2.03374 R13 2.05346 -0.00016 0.00000 -0.00185 -0.00185 2.05161 R14 2.04820 0.00034 0.00000 0.00449 0.00455 2.05274 R15 4.26663 0.00299 0.00000 0.07117 0.07114 4.33778 R16 2.04877 -0.00005 0.00000 -0.00157 -0.00157 2.04720 R17 4.33220 0.00334 0.00000 0.08231 0.08215 4.41435 R18 2.05277 0.00034 0.00000 0.00384 0.00386 2.05663 R19 5.00225 0.00480 0.00000 0.20761 0.20674 5.20899 A1 2.10882 0.00022 0.00000 -0.00793 -0.00844 2.10038 A2 2.06811 -0.00028 0.00000 0.00184 0.00207 2.07018 A3 2.09412 0.00003 0.00000 0.00467 0.00491 2.09903 A4 2.11305 0.00031 0.00000 -0.00016 -0.00033 2.11273 A5 2.06466 -0.00034 0.00000 -0.00048 -0.00038 2.06428 A6 2.09529 0.00005 0.00000 -0.00009 -0.00003 2.09526 A7 2.12131 0.00016 0.00000 -0.00602 -0.00637 2.11494 A8 2.14255 0.00015 0.00000 0.00553 0.00532 2.14787 A9 1.64445 0.00008 0.00000 -0.00193 -0.00221 1.64224 A10 1.99086 -0.00042 0.00000 -0.00800 -0.00811 1.98274 A11 1.51933 -0.00037 0.00000 -0.03304 -0.03301 1.48631 A12 2.11297 0.00038 0.00000 -0.00518 -0.00559 2.10738 A13 1.78063 0.00014 0.00000 -0.00793 -0.00847 1.77216 A14 2.13821 -0.00006 0.00000 0.01010 0.00967 2.14789 A15 1.29311 -0.00040 0.00000 -0.02057 -0.02015 1.27296 A16 2.00468 -0.00041 0.00000 -0.01608 -0.01641 1.98827 A17 2.09232 0.00028 0.00000 0.00514 0.00509 2.09741 A18 2.09670 0.00023 0.00000 0.01105 0.01086 2.10756 A19 1.66743 -0.00012 0.00000 -0.00300 -0.00270 1.66473 A20 1.99164 -0.00041 0.00000 -0.00908 -0.00907 1.98258 A21 1.37166 0.00012 0.00000 -0.01581 -0.01589 1.35577 A22 2.08071 -0.00017 0.00000 0.00179 0.00171 2.08242 A23 2.09882 0.00010 0.00000 0.00656 0.00657 2.10540 A24 1.56384 0.00033 0.00000 -0.00269 -0.00285 1.56099 A25 2.10820 0.00004 0.00000 -0.00386 -0.00401 2.10419 A26 1.53379 -0.00017 0.00000 -0.01088 -0.01079 1.52300 A27 1.97678 -0.00004 0.00000 0.00672 0.00667 1.98345 A28 2.03408 -0.00038 0.00000 -0.00508 -0.00501 2.02907 A29 1.34131 -0.00078 0.00000 -0.07001 -0.06983 1.27148 A30 1.06714 0.00018 0.00000 -0.00137 -0.00137 1.06577 A31 1.29575 -0.00074 0.00000 -0.06715 -0.06694 1.22882 A32 1.09523 0.00033 0.00000 0.00350 0.00345 1.09867 D1 0.01911 -0.00034 0.00000 -0.01475 -0.01472 0.00439 D2 3.00791 -0.00020 0.00000 -0.02023 -0.02012 2.98779 D3 -2.95574 -0.00011 0.00000 -0.00554 -0.00555 -2.96128 D4 0.03306 0.00003 0.00000 -0.01102 -0.01094 0.02211 D5 -3.04556 0.00040 0.00000 0.02620 0.02625 -3.01931 D6 -1.52167 0.00040 0.00000 0.01180 0.01178 -1.50989 D7 0.59141 0.00018 0.00000 0.00240 0.00236 0.59377 D8 -0.07317 0.00013 0.00000 0.01656 0.01663 -0.05655 D9 1.45072 0.00013 0.00000 0.00216 0.00215 1.45287 D10 -2.71940 -0.00009 0.00000 -0.00724 -0.00726 -2.72665 D11 2.95716 0.00019 0.00000 -0.00051 -0.00029 2.95687 D12 -0.45366 -0.00040 0.00000 -0.04114 -0.04109 -0.49476 D13 1.40160 0.00056 0.00000 0.03988 0.04007 1.44168 D14 -0.02898 0.00008 0.00000 0.00510 0.00523 -0.02375 D15 2.84338 -0.00051 0.00000 -0.03553 -0.03557 2.80781 D16 -1.58454 0.00046 0.00000 0.04549 0.04560 -1.53894 D17 1.63687 0.00032 0.00000 0.03813 0.03877 1.67564 D18 -1.75563 -0.00015 0.00000 0.00036 0.00081 -1.75481 D19 -1.85828 0.00048 0.00000 0.00528 0.00525 -1.85303 D20 2.30557 0.00034 0.00000 0.01311 0.01301 2.31858 D21 -0.11085 -0.00005 0.00000 0.00915 0.00931 -0.10154 D22 -2.75393 -0.00017 0.00000 -0.00446 -0.00420 -2.75813 D23 1.28554 0.00001 0.00000 -0.01080 -0.01064 1.27490 D24 -1.48140 0.00030 0.00000 0.03826 0.03812 -1.44327 D25 2.15871 0.00019 0.00000 0.02465 0.02461 2.18332 D26 -0.08500 0.00037 0.00000 0.01831 0.01817 -0.06683 D27 2.76886 -0.00054 0.00000 -0.04573 -0.04592 2.72294 D28 0.12578 -0.00066 0.00000 -0.05935 -0.05943 0.06635 D29 -2.11793 -0.00048 0.00000 -0.06568 -0.06587 -2.18380 D30 -1.91980 0.00054 0.00000 -0.01276 -0.01248 -1.93229 D31 2.28293 0.00020 0.00000 -0.00726 -0.00703 2.27590 D32 1.85083 0.00030 0.00000 0.03988 0.04112 1.89194 D33 -1.53769 -0.00005 0.00000 -0.01064 -0.00952 -1.54720 D34 -1.98209 0.00024 0.00000 -0.00209 -0.00246 -1.98455 D35 1.63097 -0.00004 0.00000 -0.01842 -0.01854 1.61243 D36 0.05818 0.00012 0.00000 0.00532 0.00525 0.06343 D37 2.13383 -0.00022 0.00000 -0.00007 -0.00010 2.13373 D38 -2.06525 0.00009 0.00000 0.00575 0.00576 -2.05949 D39 -0.12118 -0.00032 0.00000 -0.01291 -0.01292 -0.13410 D40 2.05762 -0.00019 0.00000 -0.02004 -0.02021 2.03742 D41 -2.12603 -0.00010 0.00000 -0.01302 -0.01309 -2.13912 D42 -0.11818 -0.00030 0.00000 -0.01219 -0.01218 -0.13036 D43 -1.80781 -0.00007 0.00000 0.01508 0.01518 -1.79263 D44 1.79714 -0.00032 0.00000 -0.00740 -0.00739 1.78975 D45 0.05579 0.00011 0.00000 0.00478 0.00470 0.06049 Item Value Threshold Converged? Maximum Force 0.004802 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.106394 0.001800 NO RMS Displacement 0.023495 0.001200 NO Predicted change in Energy=-2.211956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.556320 -0.439133 0.344707 2 6 0 4.964153 -0.425549 0.427354 3 6 0 5.661048 0.759447 0.466223 4 6 0 4.731263 1.735918 2.157017 5 6 0 3.356493 1.600118 2.082990 6 6 0 2.848940 0.745779 0.295867 7 1 0 3.034569 -1.384447 0.487468 8 1 0 5.479885 -1.368532 0.610807 9 1 0 6.716214 0.780526 0.698248 10 1 0 5.206765 2.679082 1.925867 11 1 0 2.732638 2.465840 1.882991 12 1 0 1.766775 0.745046 0.346185 13 1 0 5.299805 1.670362 0.013075 14 1 0 2.845729 0.813397 2.630859 15 1 0 5.360634 1.051056 2.698393 16 1 0 3.261742 1.616227 -0.210451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410322 0.000000 3 C 2.425127 1.375277 0.000000 4 C 3.065258 2.778113 2.162586 0.000000 5 C 2.687025 3.070672 2.937965 1.383443 0.000000 6 C 1.380866 2.421451 2.817296 2.826197 2.044826 7 H 1.089139 2.155550 3.390446 3.924646 3.399552 8 H 2.152834 1.090345 2.140565 3.548071 3.935607 9 H 3.405509 2.144230 1.080582 2.642122 3.725180 10 H 3.866174 3.455884 2.453963 1.081245 2.147640 11 H 3.388752 3.931751 3.673499 2.145315 1.085665 12 H 2.145869 3.405893 3.896149 3.612357 2.504964 13 H 2.756753 2.162668 1.079632 2.219014 2.840060 14 H 2.701900 3.298203 3.551701 2.151932 1.086265 15 H 3.319044 2.737732 2.271094 1.076211 2.167203 16 H 2.149298 2.733834 2.636025 2.789036 2.295454 6 7 8 9 10 6 C 0.000000 7 H 2.146866 0.000000 8 H 3.389893 2.448477 0.000000 9 H 3.888307 4.276220 2.480848 0.000000 10 H 3.457441 4.826976 4.264640 2.718455 0.000000 11 H 2.343309 4.106502 4.885512 4.484727 2.483670 12 H 1.083334 2.482338 4.280704 4.962072 4.250814 13 H 2.634685 3.832519 3.102352 1.807619 2.164473 14 H 2.335973 3.075761 3.972431 4.326283 3.090678 15 H 3.489116 4.028703 3.197912 2.431329 1.808574 16 H 1.088321 3.089134 3.808335 3.668448 3.078413 11 12 13 14 15 11 H 0.000000 12 H 2.501159 0.000000 13 H 3.274098 3.667352 0.000000 14 H 1.817323 2.527558 3.689129 0.000000 15 H 3.094003 4.306082 2.756478 2.527012 0.000000 16 H 2.320408 1.817616 2.050998 2.981719 3.631272 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 1.056760 0.984065 -0.251266 2 6 0 1.419474 -0.378598 -0.275729 3 6 0 0.730459 -1.309481 0.465960 4 6 0 -1.290913 -0.986685 -0.231634 5 6 0 -1.558689 0.369291 -0.291114 6 6 0 -0.000810 1.410559 0.527475 7 1 0 1.511703 1.657982 -0.975895 8 1 0 2.159595 -0.703006 -1.007735 9 1 0 0.891522 -2.368483 0.323725 10 1 0 -1.704759 -1.597677 0.558626 11 1 0 -2.264242 0.817079 0.401958 12 1 0 -0.355560 2.432248 0.464884 13 1 0 0.223313 -1.069411 1.388335 14 1 0 -1.462243 0.914054 -1.225941 15 1 0 -0.923438 -1.550030 -1.071775 16 1 0 -0.213575 0.932341 1.481667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4634619 3.8515242 2.4434929 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 144.2216785532 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998496 0.003336 -0.004343 0.054557 Ang= 6.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114578707111 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0054 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 0.000062136 -0.001728699 0.000108748 2 6 0.001382493 -0.001032370 -0.000106507 3 6 0.000588540 0.000710269 -0.000117196 4 6 -0.002451225 -0.001049957 0.000147199 5 6 0.002222311 -0.000017953 0.003195424 6 6 -0.001632986 0.001780369 -0.002627411 7 1 0.000144927 -0.000078592 -0.000139761 8 1 0.000018632 -0.000027204 0.000138965 9 1 0.000332823 0.000040799 -0.000253314 10 1 0.000081759 0.000410909 -0.000143495 11 1 0.000179753 -0.000293165 -0.000287629 12 1 0.000079395 0.000355246 0.000173776 13 1 0.000572612 0.000628849 -0.006346093 14 1 0.000979727 0.000692434 0.000878239 15 1 -0.001305576 -0.000786812 0.006173224 16 1 -0.001255321 0.000395878 -0.000794169 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346093 RMS 0.001637357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002959725 RMS 0.000739284 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06701 0.00494 0.00943 0.01370 0.01434 Eigenvalues --- 0.01657 0.01695 0.01711 0.02102 0.02217 Eigenvalues --- 0.02445 0.02846 0.02984 0.03501 0.03848 Eigenvalues --- 0.04074 0.04269 0.05409 0.05901 0.06282 Eigenvalues --- 0.06695 0.07369 0.07652 0.09000 0.10605 Eigenvalues --- 0.10672 0.11002 0.13626 0.17519 0.18678 Eigenvalues --- 0.22856 0.24335 0.25992 0.27332 0.27426 Eigenvalues --- 0.27666 0.27946 0.28587 0.44398 0.51267 Eigenvalues --- 0.52517 0.66472 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A30 A22 1 -0.27132 -0.24965 0.24497 0.22290 -0.22003 R11 D22 R8 R17 D34 1 0.21121 -0.20959 0.20281 0.19973 0.19273 RFO step: Lambda0=2.136592152D-05 Lambda=-3.34050583D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.02656507 RMS(Int)= 0.00106411 Iteration 2 RMS(Cart)= 0.00098994 RMS(Int)= 0.00046212 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00046211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66512 0.00141 0.00000 0.00767 0.00795 2.67307 R2 2.60946 0.00265 0.00000 0.00666 0.00690 2.61636 R3 2.05817 -0.00002 0.00000 0.00035 0.00035 2.05853 R4 2.59890 0.00065 0.00000 0.00632 0.00636 2.60525 R5 2.06045 0.00006 0.00000 -0.00086 -0.00086 2.05959 R6 2.04200 0.00027 0.00000 0.00089 0.00089 2.04289 R7 2.04021 0.00055 0.00000 -0.00115 -0.00080 2.03941 R8 4.29175 0.00185 0.00000 0.07939 0.08014 4.37188 R9 2.61433 -0.00229 0.00000 -0.00996 -0.01024 2.60409 R10 2.04326 0.00043 0.00000 0.00036 0.00036 2.04362 R11 4.19333 0.00249 0.00000 0.11162 0.11138 4.30471 R12 2.03374 0.00043 0.00000 -0.00051 -0.00060 2.03315 R13 2.05161 -0.00028 0.00000 -0.00283 -0.00283 2.04878 R14 2.05274 -0.00096 0.00000 -0.00201 -0.00218 2.05056 R15 4.33778 0.00143 0.00000 0.06033 0.06053 4.39831 R16 2.04720 -0.00007 0.00000 -0.00181 -0.00181 2.04540 R17 4.41435 0.00154 0.00000 0.08575 0.08591 4.50026 R18 2.05663 -0.00059 0.00000 -0.00149 -0.00153 2.05510 R19 5.20899 0.00296 0.00000 0.20811 0.20725 5.41624 A1 2.10038 0.00026 0.00000 0.00915 0.00891 2.10930 A2 2.07018 -0.00036 0.00000 -0.00600 -0.00585 2.06433 A3 2.09903 0.00004 0.00000 -0.00417 -0.00413 2.09490 A4 2.11273 -0.00020 0.00000 -0.00182 -0.00231 2.11042 A5 2.06428 0.00004 0.00000 -0.00037 -0.00026 2.06401 A6 2.09526 0.00010 0.00000 -0.00015 0.00010 2.09536 A7 2.11494 -0.00009 0.00000 -0.00150 -0.00159 2.11335 A8 2.14787 -0.00015 0.00000 -0.02386 -0.02468 2.12319 A9 1.64224 -0.00058 0.00000 -0.02453 -0.02401 1.61823 A10 1.98274 0.00013 0.00000 0.01068 0.00998 1.99272 A11 1.48631 0.00046 0.00000 -0.00480 -0.00543 1.48089 A12 2.10738 0.00003 0.00000 0.00864 0.00852 2.11589 A13 1.77216 0.00072 0.00000 -0.00115 -0.00063 1.77153 A14 2.14789 -0.00087 0.00000 -0.04655 -0.04727 2.10061 A15 1.27296 -0.00006 0.00000 -0.01087 -0.01134 1.26162 A16 1.98827 0.00062 0.00000 0.02446 0.02412 2.01240 A17 2.09741 0.00021 0.00000 0.01466 0.01491 2.11232 A18 2.10756 -0.00048 0.00000 -0.02083 -0.02102 2.08654 A19 1.66473 0.00070 0.00000 0.01280 0.01264 1.67736 A20 1.98258 0.00025 0.00000 0.01331 0.01329 1.99587 A21 1.35577 -0.00059 0.00000 -0.03127 -0.03107 1.32471 A22 2.08242 -0.00003 0.00000 0.00784 0.00797 2.09038 A23 2.10540 0.00022 0.00000 0.00529 0.00534 2.11073 A24 1.56099 -0.00059 0.00000 -0.02103 -0.02097 1.54002 A25 2.10419 0.00045 0.00000 0.01446 0.01408 2.11827 A26 1.52300 0.00043 0.00000 0.00572 0.00570 1.52869 A27 1.98345 -0.00044 0.00000 -0.00803 -0.00807 1.97538 A28 2.02907 -0.00030 0.00000 -0.00931 -0.00918 2.01989 A29 1.27148 -0.00042 0.00000 -0.07377 -0.07482 1.19666 A30 1.06577 0.00012 0.00000 -0.00523 -0.00540 1.06037 A31 1.22882 -0.00011 0.00000 -0.05952 -0.06116 1.16765 A32 1.09867 0.00019 0.00000 0.00590 0.00579 1.10446 D1 0.00439 -0.00013 0.00000 -0.00871 -0.00912 -0.00472 D2 2.98779 -0.00051 0.00000 -0.02552 -0.02596 2.96183 D3 -2.96128 0.00029 0.00000 -0.00171 -0.00198 -2.96326 D4 0.02211 -0.00008 0.00000 -0.01852 -0.01882 0.00329 D5 -3.01931 0.00075 0.00000 0.03300 0.03310 -2.98621 D6 -1.50989 0.00089 0.00000 0.02692 0.02688 -1.48301 D7 0.59377 0.00029 0.00000 0.00624 0.00603 0.59980 D8 -0.05655 0.00027 0.00000 0.02573 0.02569 -0.03086 D9 1.45287 0.00042 0.00000 0.01965 0.01947 1.47234 D10 -2.72665 -0.00019 0.00000 -0.00103 -0.00138 -2.72803 D11 2.95687 -0.00029 0.00000 -0.00461 -0.00504 2.95183 D12 -0.49476 -0.00071 0.00000 -0.06173 -0.06212 -0.55688 D13 1.44168 -0.00048 0.00000 0.01583 0.01577 1.45744 D14 -0.02375 0.00009 0.00000 0.01252 0.01214 -0.01160 D15 2.80781 -0.00033 0.00000 -0.04461 -0.04493 2.76288 D16 -1.53894 -0.00009 0.00000 0.03295 0.03295 -1.50599 D17 1.67564 0.00001 0.00000 0.04503 0.04387 1.71951 D18 -1.75481 -0.00041 0.00000 -0.00961 -0.01092 -1.76573 D19 -1.85303 -0.00053 0.00000 -0.03407 -0.03377 -1.88680 D20 2.31858 -0.00049 0.00000 -0.03377 -0.03367 2.28490 D21 -0.10154 0.00022 0.00000 0.01396 0.01373 -0.08781 D22 -2.75813 0.00020 0.00000 -0.00663 -0.00711 -2.76524 D23 1.27490 -0.00006 0.00000 -0.01513 -0.01533 1.25957 D24 -1.44327 -0.00012 0.00000 0.02667 0.02678 -1.41649 D25 2.18332 -0.00014 0.00000 0.00608 0.00594 2.18926 D26 -0.06683 -0.00040 0.00000 -0.00242 -0.00228 -0.06912 D27 2.72294 -0.00053 0.00000 -0.03395 -0.03344 2.68950 D28 0.06635 -0.00054 0.00000 -0.05454 -0.05428 0.01207 D29 -2.18380 -0.00081 0.00000 -0.06304 -0.06251 -2.24631 D30 -1.93229 -0.00038 0.00000 -0.03083 -0.03131 -1.96360 D31 2.27590 -0.00023 0.00000 -0.03946 -0.03974 2.23616 D32 1.89194 0.00101 0.00000 0.05250 0.05078 1.94272 D33 -1.54720 0.00024 0.00000 0.00598 0.00463 -1.54258 D34 -1.98455 -0.00051 0.00000 -0.00368 -0.00318 -1.98773 D35 1.61243 -0.00053 0.00000 -0.02415 -0.02392 1.58851 D36 0.06343 0.00006 0.00000 0.00342 0.00344 0.06687 D37 2.13373 -0.00028 0.00000 -0.02104 -0.02146 2.11228 D38 -2.05949 -0.00020 0.00000 -0.00806 -0.00821 -2.06770 D39 -0.13410 -0.00021 0.00000 -0.00918 -0.00933 -0.14343 D40 2.03742 -0.00011 0.00000 -0.00642 -0.00653 2.03089 D41 -2.13912 0.00014 0.00000 -0.00006 -0.00011 -2.13924 D42 -0.13036 -0.00019 0.00000 -0.00779 -0.00788 -0.13824 D43 -1.79263 0.00075 0.00000 0.02784 0.02803 -1.76460 D44 1.78975 0.00016 0.00000 -0.00005 0.00002 1.78977 D45 0.06049 0.00004 0.00000 0.00234 0.00231 0.06280 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.123359 0.001800 NO RMS Displacement 0.027170 0.001200 NO Predicted change in Energy=-1.562264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.555156 -0.431476 0.333356 2 6 0 4.965986 -0.413016 0.433885 3 6 0 5.658048 0.778794 0.469791 4 6 0 4.743863 1.717988 2.154731 5 6 0 3.372513 1.597229 2.093316 6 6 0 2.832047 0.747710 0.273983 7 1 0 3.039855 -1.380262 0.477934 8 1 0 5.480296 -1.349571 0.648840 9 1 0 6.709469 0.806404 0.719643 10 1 0 5.236034 2.650220 1.913456 11 1 0 2.744981 2.455168 1.879862 12 1 0 1.751763 0.741947 0.340998 13 1 0 5.304682 1.654775 -0.052204 14 1 0 2.878933 0.810257 2.654134 15 1 0 5.324299 1.030942 2.745163 16 1 0 3.225046 1.628026 -0.229288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414527 0.000000 3 C 2.430128 1.378641 0.000000 4 C 3.057880 2.748060 2.134676 0.000000 5 C 2.691925 3.055152 2.920503 1.378026 0.000000 6 C 1.384519 2.434450 2.832946 2.851963 2.079365 7 H 1.089326 2.155802 3.393600 3.913368 3.403759 8 H 2.156059 1.089888 2.143267 3.495706 3.900370 9 H 3.410463 2.146714 1.081053 2.598860 3.694274 10 H 3.849535 3.412547 2.400937 1.081436 2.147988 11 H 3.373541 3.905149 3.644789 2.148143 1.084167 12 H 2.151559 3.416694 3.908581 3.632486 2.535539 13 H 2.749898 2.150990 1.079207 2.277954 2.887879 14 H 2.717570 3.283549 3.534943 2.133388 1.085109 15 H 3.329467 2.748711 2.313501 1.075895 2.134258 16 H 2.160345 2.763425 2.670094 2.828152 2.327484 6 7 8 9 10 6 C 0.000000 7 H 2.147800 0.000000 8 H 3.398871 2.446610 0.000000 9 H 3.903390 4.278551 2.482762 0.000000 10 H 3.476574 4.809232 4.202052 2.644969 0.000000 11 H 2.345600 4.094249 4.844935 4.447662 2.498904 12 H 1.082377 2.486303 4.286161 4.972563 4.272503 13 H 2.653881 3.823864 3.090048 1.813534 2.204414 14 H 2.381433 3.091944 3.931050 4.291303 3.080584 15 H 3.521118 4.021556 3.175806 2.464112 1.822523 16 H 1.087513 3.095844 3.837101 3.703611 3.111318 11 12 13 14 15 11 H 0.000000 12 H 2.507930 0.000000 13 H 3.305386 3.689322 0.000000 14 H 1.822956 2.574058 3.731184 0.000000 15 H 3.070839 4.315849 2.866150 2.456992 0.000000 16 H 2.315845 1.811333 2.087333 3.017061 3.689272 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 1.119752 0.910629 -0.261044 2 6 0 1.375010 -0.480463 -0.285420 3 6 0 0.628104 -1.351206 0.479166 4 6 0 -1.338984 -0.906960 -0.220870 5 6 0 -1.533242 0.455480 -0.291425 6 6 0 0.108943 1.433343 0.527579 7 1 0 1.614530 1.539129 -1.000513 8 1 0 2.058863 -0.866450 -1.041208 9 1 0 0.698709 -2.420518 0.336821 10 1 0 -1.766454 -1.493535 0.580817 11 1 0 -2.186137 0.963879 0.409058 12 1 0 -0.182719 2.472170 0.442066 13 1 0 0.219064 -1.058516 1.433998 14 1 0 -1.413920 0.964535 -1.242260 15 1 0 -1.059955 -1.462597 -1.098913 16 1 0 -0.139484 0.996968 1.492226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091191 3.8738904 2.4507931 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 144.1293249284 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.004607 -0.003293 0.033725 Ang= 3.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113464221237 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 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 0.001685878 0.002304176 -0.000000527 2 6 -0.003188978 -0.000031744 0.000200386 3 6 -0.001574832 -0.001652268 -0.000124481 4 6 0.002916804 -0.000120893 -0.000818739 5 6 -0.004459542 0.000225837 0.000316942 6 6 0.002510447 -0.002118352 -0.000357871 7 1 0.000105415 0.000105386 -0.000133069 8 1 -0.000254847 -0.000028091 -0.000048629 9 1 0.000100260 0.000250663 -0.000398898 10 1 0.000281316 0.000302449 0.000792119 11 1 0.000011754 -0.000360110 -0.000243666 12 1 0.000136369 -0.000381121 0.000095992 13 1 0.000550895 0.002220939 -0.003598215 14 1 -0.001300143 0.000420497 -0.000214835 15 1 0.002688367 -0.000667604 0.004246235 16 1 -0.000209162 -0.000469765 0.000287256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004459542 RMS 0.001523323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004708291 RMS 0.000862398 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06720 0.00252 0.00941 0.01398 0.01438 Eigenvalues --- 0.01649 0.01695 0.01838 0.02099 0.02275 Eigenvalues --- 0.02459 0.02817 0.02972 0.03526 0.03978 Eigenvalues --- 0.04209 0.04326 0.05391 0.05881 0.06247 Eigenvalues --- 0.06698 0.07346 0.07623 0.08939 0.10611 Eigenvalues --- 0.10636 0.11031 0.13527 0.17169 0.18497 Eigenvalues --- 0.22800 0.24318 0.26001 0.27332 0.27417 Eigenvalues --- 0.27656 0.27945 0.28566 0.44506 0.51243 Eigenvalues --- 0.52860 0.66445 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A30 A22 1 -0.27107 -0.24524 0.24234 0.22246 -0.22124 D22 A31 A29 D29 R11 1 -0.20558 0.20550 0.20475 0.19295 0.19135 RFO step: Lambda0=1.308128338D-05 Lambda=-2.30179059D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.02959302 RMS(Int)= 0.00100460 Iteration 2 RMS(Cart)= 0.00114845 RMS(Int)= 0.00066043 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00066043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67307 -0.00316 0.00000 -0.01017 -0.01065 2.66242 R2 2.61636 -0.00274 0.00000 -0.01748 -0.01803 2.59833 R3 2.05853 -0.00016 0.00000 0.00069 0.00069 2.05922 R4 2.60525 0.00014 0.00000 -0.00123 -0.00117 2.60408 R5 2.05959 -0.00011 0.00000 -0.00054 -0.00054 2.05905 R6 2.04289 0.00001 0.00000 0.00165 0.00165 2.04455 R7 2.03941 0.00111 0.00000 0.01296 0.01369 2.05310 R8 4.37188 0.00100 0.00000 0.10564 0.10599 4.47787 R9 2.60409 0.00471 0.00000 0.01153 0.01202 2.61611 R10 2.04362 0.00021 0.00000 0.00298 0.00298 2.04659 R11 4.30471 0.00056 0.00000 0.10129 0.10241 4.40711 R12 2.03315 0.00159 0.00000 0.01357 0.01426 2.04740 R13 2.04878 -0.00024 0.00000 -0.00356 -0.00356 2.04522 R14 2.05056 -0.00002 0.00000 0.00226 0.00246 2.05302 R15 4.39831 -0.00006 0.00000 0.04116 0.04082 4.43913 R16 2.04540 -0.00013 0.00000 -0.00188 -0.00188 2.04351 R17 4.50026 -0.00001 0.00000 0.04770 0.04749 4.54774 R18 2.05510 -0.00034 0.00000 0.00226 0.00229 2.05740 R19 5.41624 0.00234 0.00000 0.20619 0.20510 5.62134 A1 2.10930 0.00040 0.00000 -0.01217 -0.01296 2.09634 A2 2.06433 -0.00016 0.00000 0.00754 0.00782 2.07215 A3 2.09490 -0.00015 0.00000 0.00628 0.00674 2.10164 A4 2.11042 0.00025 0.00000 -0.00670 -0.00684 2.10357 A5 2.06401 -0.00025 0.00000 0.00269 0.00285 2.06686 A6 2.09536 0.00010 0.00000 0.00398 0.00396 2.09933 A7 2.11335 0.00039 0.00000 -0.00429 -0.00491 2.10844 A8 2.12319 0.00029 0.00000 0.01225 0.01187 2.13506 A9 1.61823 0.00059 0.00000 0.00109 0.00015 1.61838 A10 1.99272 -0.00080 0.00000 -0.02300 -0.02297 1.96975 A11 1.48089 -0.00072 0.00000 -0.02556 -0.02500 1.45589 A12 2.11589 0.00020 0.00000 -0.01434 -0.01506 2.10084 A13 1.77153 -0.00095 0.00000 -0.02267 -0.02428 1.74726 A14 2.10061 0.00099 0.00000 0.03488 0.03405 2.13466 A15 1.26162 0.00005 0.00000 -0.00023 0.00104 1.26266 A16 2.01240 -0.00112 0.00000 -0.04265 -0.04316 1.96923 A17 2.11232 0.00014 0.00000 0.00471 0.00415 2.11646 A18 2.08654 0.00051 0.00000 0.02840 0.02809 2.11463 A19 1.67736 -0.00072 0.00000 -0.00253 -0.00189 1.67547 A20 1.99587 -0.00044 0.00000 -0.01019 -0.01102 1.98484 A21 1.32471 0.00038 0.00000 -0.02725 -0.02765 1.29705 A22 2.09038 -0.00011 0.00000 -0.02757 -0.02756 2.06282 A23 2.11073 -0.00025 0.00000 0.00613 0.00598 2.11671 A24 1.54002 0.00060 0.00000 0.00335 0.00308 1.54309 A25 2.11827 -0.00013 0.00000 0.00161 0.00113 2.11940 A26 1.52869 -0.00051 0.00000 -0.01846 -0.01813 1.51056 A27 1.97538 0.00029 0.00000 0.01122 0.01071 1.98610 A28 2.01989 0.00002 0.00000 -0.02996 -0.02990 1.98999 A29 1.19666 -0.00059 0.00000 -0.06970 -0.06930 1.12736 A30 1.06037 0.00001 0.00000 0.02549 0.02522 1.08559 A31 1.16765 -0.00078 0.00000 -0.07154 -0.07086 1.09679 A32 1.10446 0.00004 0.00000 0.02832 0.02811 1.13257 D1 -0.00472 0.00000 0.00000 -0.00682 -0.00630 -0.01102 D2 2.96183 0.00066 0.00000 -0.00652 -0.00605 2.95578 D3 -2.96326 -0.00055 0.00000 -0.01771 -0.01723 -2.98049 D4 0.00329 0.00011 0.00000 -0.01742 -0.01698 -0.01369 D5 -2.98621 -0.00061 0.00000 0.01792 0.01814 -2.96807 D6 -1.48301 -0.00083 0.00000 -0.00206 -0.00167 -1.48468 D7 0.59980 -0.00044 0.00000 -0.03556 -0.03538 0.56442 D8 -0.03086 -0.00005 0.00000 0.02909 0.02932 -0.00153 D9 1.47234 -0.00027 0.00000 0.00910 0.00952 1.48186 D10 -2.72803 0.00012 0.00000 -0.02439 -0.02419 -2.75223 D11 2.95183 0.00090 0.00000 0.02424 0.02457 2.97639 D12 -0.55688 0.00034 0.00000 -0.02983 -0.02954 -0.58641 D13 1.45744 0.00138 0.00000 0.05344 0.05360 1.51104 D14 -0.01160 0.00027 0.00000 0.02409 0.02446 0.01285 D15 2.76288 -0.00030 0.00000 -0.02998 -0.02965 2.73323 D16 -1.50599 0.00075 0.00000 0.05329 0.05349 -1.45250 D17 1.71951 0.00043 0.00000 0.04060 0.04176 1.76127 D18 -1.76573 0.00012 0.00000 -0.00694 -0.00560 -1.77132 D19 -1.88680 0.00092 0.00000 0.00649 0.00602 -1.88078 D20 2.28490 0.00058 0.00000 0.01091 0.01082 2.29572 D21 -0.08781 0.00028 0.00000 0.05391 0.05442 -0.03339 D22 -2.76524 -0.00013 0.00000 -0.00024 0.00020 -2.76504 D23 1.25957 0.00029 0.00000 0.02048 0.02080 1.28037 D24 -1.41649 0.00075 0.00000 0.06806 0.06764 -1.34885 D25 2.18926 0.00034 0.00000 0.01391 0.01343 2.20269 D26 -0.06912 0.00077 0.00000 0.03463 0.03402 -0.03509 D27 2.68950 0.00027 0.00000 -0.02623 -0.02636 2.66314 D28 0.01207 -0.00014 0.00000 -0.08038 -0.08058 -0.06851 D29 -2.24631 0.00028 0.00000 -0.05966 -0.05999 -2.30629 D30 -1.96360 0.00085 0.00000 -0.02664 -0.02584 -1.98943 D31 2.23616 0.00041 0.00000 -0.01727 -0.01634 2.21983 D32 1.94272 -0.00094 0.00000 0.04070 0.04362 1.98633 D33 -1.54258 -0.00072 0.00000 -0.03041 -0.02749 -1.57007 D34 -1.98773 0.00083 0.00000 0.01739 0.01711 -1.97062 D35 1.58851 0.00032 0.00000 -0.03628 -0.03624 1.55227 D36 0.06687 0.00014 0.00000 0.01450 0.01425 0.08112 D37 2.11228 -0.00032 0.00000 -0.01446 -0.01425 2.09803 D38 -2.06770 -0.00002 0.00000 -0.00837 -0.00853 -2.07624 D39 -0.14343 -0.00032 0.00000 -0.03264 -0.03246 -0.17589 D40 2.03089 -0.00013 0.00000 -0.03645 -0.03667 1.99421 D41 -2.13924 -0.00039 0.00000 -0.02939 -0.02973 -2.16897 D42 -0.13824 -0.00032 0.00000 -0.03146 -0.03128 -0.16952 D43 -1.76460 -0.00059 0.00000 0.03081 0.03102 -1.73358 D44 1.78977 -0.00031 0.00000 -0.01788 -0.01789 1.77188 D45 0.06280 0.00014 0.00000 0.01370 0.01350 0.07630 Item Value Threshold Converged? Maximum Force 0.004708 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.112955 0.001800 NO RMS Displacement 0.030378 0.001200 NO Predicted change in Energy=-1.105989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.548457 -0.440941 0.328114 2 6 0 4.952239 -0.403945 0.442159 3 6 0 5.621394 0.800544 0.461675 4 6 0 4.765973 1.686124 2.173129 5 6 0 3.385768 1.597996 2.111538 6 6 0 2.831790 0.729765 0.248118 7 1 0 3.036550 -1.392692 0.467937 8 1 0 5.477812 -1.328383 0.679686 9 1 0 6.675762 0.844818 0.700248 10 1 0 5.266044 2.618143 1.940360 11 1 0 2.778581 2.458393 1.861777 12 1 0 1.752808 0.733576 0.319995 13 1 0 5.279519 1.664343 -0.101666 14 1 0 2.847125 0.825172 2.652739 15 1 0 5.360052 1.036715 2.804936 16 1 0 3.243097 1.615507 -0.233145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408893 0.000000 3 C 2.419956 1.378021 0.000000 4 C 3.067707 2.720173 2.108334 0.000000 5 C 2.713730 3.041122 2.890674 1.384387 0.000000 6 C 1.374977 2.412313 2.798661 2.891601 2.129096 7 H 1.089692 2.155957 3.389947 3.921440 3.430392 8 H 2.152572 1.089601 2.144871 3.438653 3.871762 9 H 3.401719 2.143957 1.081929 2.554303 3.658288 10 H 3.861014 3.387639 2.369905 1.083010 2.146028 11 H 3.369120 3.864335 3.576358 2.154778 1.082285 12 H 2.145673 3.397828 3.871759 3.663416 2.573598 13 H 2.759258 2.163487 1.086454 2.332145 2.913583 14 H 2.738392 3.290729 3.535242 2.157138 1.086413 15 H 3.405876 2.797236 2.369588 1.083440 2.166480 16 H 2.153423 2.730456 2.608301 2.848560 2.349085 6 7 8 9 10 6 C 0.000000 7 H 2.143611 0.000000 8 H 3.379890 2.451272 0.000000 9 H 3.872180 4.278350 2.481594 0.000000 10 H 3.515003 4.819280 4.148398 2.582608 0.000000 11 H 2.365350 4.103680 4.798215 4.375019 2.493825 12 H 1.081380 2.488150 4.272787 4.938871 4.303487 13 H 2.643324 3.834165 3.099394 1.806705 2.253838 14 H 2.406562 3.119000 3.930808 4.297798 3.094091 15 H 3.608829 4.094172 3.181861 2.489504 1.804784 16 H 1.088727 3.095712 3.807059 3.639831 3.133961 11 12 13 14 15 11 H 0.000000 12 H 2.530672 0.000000 13 H 3.277242 3.671760 0.000000 14 H 1.815966 2.578297 3.769284 0.000000 15 H 3.094303 4.390790 2.974684 2.526404 0.000000 16 H 2.305414 1.817891 2.041246 3.018236 3.747858 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 1.306611 0.626436 -0.282235 2 6 0 1.205382 -0.778696 -0.300564 3 6 0 0.288200 -1.424865 0.499553 4 6 0 -1.507521 -0.593630 -0.228116 5 6 0 -1.402442 0.785704 -0.282185 6 6 0 0.478680 1.367162 0.527961 7 1 0 1.928941 1.116489 -1.030555 8 1 0 1.744067 -1.327442 -1.072527 9 1 0 0.098894 -2.483575 0.381802 10 1 0 -2.053719 -1.070014 0.576643 11 1 0 -1.885036 1.415087 0.454239 12 1 0 0.427003 2.443998 0.443485 13 1 0 0.010273 -1.053130 1.481872 14 1 0 -1.179412 1.296349 -1.214811 15 1 0 -1.435551 -1.214965 -1.112766 16 1 0 0.131085 0.984533 1.486137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4214617 3.8553585 2.4650650 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 144.1047215452 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993067 0.002723 -0.005404 0.117393 Ang= 13.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113187980762 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 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 -0.001142853 -0.003107571 -0.000334737 2 6 0.002502700 -0.001531785 -0.000304091 3 6 0.003050333 0.001123564 0.000001675 4 6 -0.003618284 0.001827364 0.000819281 5 6 0.003778508 -0.001371854 0.001040000 6 6 -0.002986585 0.003794252 -0.000259167 7 1 0.000175760 -0.000040810 0.000291374 8 1 0.000172399 0.000020106 0.000088960 9 1 0.000524859 -0.000116962 -0.000049845 10 1 -0.000205638 0.000866566 -0.000093776 11 1 0.000616039 0.000145319 -0.000357228 12 1 -0.000112291 0.000124857 -0.000533569 13 1 -0.000706731 -0.000684774 0.000237966 14 1 0.001746462 0.001121586 -0.000699523 15 1 -0.002416274 -0.001585042 -0.000634551 16 1 -0.001378403 -0.000584815 0.000787230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794252 RMS 0.001497210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004276166 RMS 0.000974822 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06746 0.00402 0.00941 0.01418 0.01439 Eigenvalues --- 0.01649 0.01690 0.01881 0.02101 0.02281 Eigenvalues --- 0.02484 0.02792 0.02962 0.03523 0.03909 Eigenvalues --- 0.04164 0.04677 0.05441 0.05918 0.06311 Eigenvalues --- 0.06714 0.07366 0.07651 0.08897 0.10631 Eigenvalues --- 0.10698 0.11151 0.13460 0.16730 0.18497 Eigenvalues --- 0.22689 0.24326 0.26022 0.27336 0.27429 Eigenvalues --- 0.27646 0.27945 0.28558 0.44575 0.51269 Eigenvalues --- 0.53480 0.66488 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A30 A22 1 -0.26957 -0.24982 0.24650 0.22437 -0.22402 D22 R11 R8 R17 D34 1 -0.20815 0.20786 0.20774 0.19797 0.19598 RFO step: Lambda0=4.613948694D-05 Lambda=-6.10780681D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01512783 RMS(Int)= 0.00034016 Iteration 2 RMS(Cart)= 0.00026145 RMS(Int)= 0.00010084 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00349 0.00000 0.00696 0.00695 2.66937 R2 2.59833 0.00428 0.00000 0.01224 0.01223 2.61056 R3 2.05922 -0.00001 0.00000 -0.00049 -0.00049 2.05873 R4 2.60408 0.00145 0.00000 0.00743 0.00742 2.61151 R5 2.05905 0.00009 0.00000 -0.00038 -0.00038 2.05867 R6 2.04455 0.00050 0.00000 0.00058 0.00058 2.04513 R7 2.05310 0.00031 0.00000 -0.00253 -0.00239 2.05070 R8 4.47787 0.00036 0.00000 0.00718 0.00746 4.48533 R9 2.61611 -0.00418 0.00000 -0.00775 -0.00774 2.60837 R10 2.04659 0.00067 0.00000 0.00030 0.00030 2.04689 R11 4.40711 0.00052 0.00000 0.01256 0.01267 4.41978 R12 2.04740 0.00027 0.00000 -0.00161 -0.00149 2.04591 R13 2.04522 -0.00015 0.00000 0.00003 0.00003 2.04525 R14 2.05302 -0.00133 0.00000 -0.00514 -0.00516 2.04787 R15 4.43913 0.00010 0.00000 0.00225 0.00225 4.44137 R16 2.04351 0.00008 0.00000 0.00010 0.00010 2.04361 R17 4.54774 -0.00007 0.00000 0.01101 0.01101 4.55875 R18 2.05740 -0.00105 0.00000 -0.00614 -0.00613 2.05127 R19 5.62134 -0.00044 0.00000 0.03491 0.03451 5.65585 A1 2.09634 0.00037 0.00000 0.01021 0.01014 2.10648 A2 2.07215 -0.00050 0.00000 -0.00713 -0.00711 2.06504 A3 2.10164 0.00001 0.00000 -0.00429 -0.00428 2.09736 A4 2.10357 -0.00008 0.00000 0.00310 0.00303 2.10660 A5 2.06686 0.00007 0.00000 -0.00136 -0.00137 2.06550 A6 2.09933 -0.00012 0.00000 -0.00343 -0.00341 2.09592 A7 2.10844 -0.00012 0.00000 -0.00144 -0.00139 2.10705 A8 2.13506 -0.00051 0.00000 -0.01558 -0.01567 2.11939 A9 1.61838 -0.00064 0.00000 -0.02090 -0.02083 1.59755 A10 1.96975 0.00075 0.00000 0.01030 0.01013 1.97988 A11 1.45589 0.00119 0.00000 0.02297 0.02293 1.47882 A12 2.10084 -0.00007 0.00000 0.00768 0.00761 2.10845 A13 1.74726 0.00134 0.00000 0.00576 0.00574 1.75300 A14 2.13466 -0.00160 0.00000 -0.04405 -0.04409 2.09058 A15 1.26266 0.00019 0.00000 0.01155 0.01141 1.27407 A16 1.96923 0.00155 0.00000 0.02902 0.02896 1.99819 A17 2.11646 -0.00020 0.00000 0.00189 0.00189 2.11836 A18 2.11463 -0.00068 0.00000 -0.02078 -0.02076 2.09388 A19 1.67547 0.00144 0.00000 0.01396 0.01396 1.68943 A20 1.98484 0.00070 0.00000 0.01573 0.01569 2.00053 A21 1.29705 -0.00057 0.00000 -0.01268 -0.01266 1.28439 A22 2.06282 -0.00051 0.00000 0.00985 0.00994 2.07276 A23 2.11671 0.00017 0.00000 -0.00310 -0.00313 2.11358 A24 1.54309 -0.00049 0.00000 -0.00299 -0.00313 1.53996 A25 2.11940 0.00026 0.00000 0.00328 0.00333 2.12274 A26 1.51056 0.00094 0.00000 0.01074 0.01081 1.52137 A27 1.98610 -0.00037 0.00000 -0.00467 -0.00475 1.98134 A28 1.98999 -0.00053 0.00000 0.00406 0.00408 1.99407 A29 1.12736 0.00097 0.00000 -0.01138 -0.01164 1.11572 A30 1.08559 0.00054 0.00000 -0.00929 -0.00935 1.07623 A31 1.09679 0.00105 0.00000 -0.00914 -0.00947 1.08732 A32 1.13257 0.00050 0.00000 -0.00530 -0.00535 1.12722 D1 -0.01102 0.00008 0.00000 0.00146 0.00139 -0.00963 D2 2.95578 -0.00077 0.00000 -0.00980 -0.00992 2.94586 D3 -2.98049 0.00082 0.00000 0.00987 0.00987 -2.97062 D4 -0.01369 -0.00003 0.00000 -0.00139 -0.00144 -0.01513 D5 -2.96807 0.00068 0.00000 0.00103 0.00113 -2.96694 D6 -1.48468 0.00147 0.00000 0.01205 0.01213 -1.47255 D7 0.56442 0.00057 0.00000 0.01587 0.01590 0.58032 D8 -0.00153 -0.00012 0.00000 -0.00777 -0.00775 -0.00929 D9 1.48186 0.00067 0.00000 0.00325 0.00325 1.48510 D10 -2.75223 -0.00023 0.00000 0.00707 0.00701 -2.74521 D11 2.97639 -0.00089 0.00000 -0.00309 -0.00318 2.97321 D12 -0.58641 -0.00038 0.00000 -0.01999 -0.02007 -0.60649 D13 1.51104 -0.00191 0.00000 -0.01744 -0.01752 1.49352 D14 0.01285 -0.00006 0.00000 0.00816 0.00810 0.02095 D15 2.73323 0.00046 0.00000 -0.00874 -0.00879 2.72444 D16 -1.45250 -0.00107 0.00000 -0.00619 -0.00624 -1.45874 D17 1.76127 -0.00088 0.00000 0.00140 0.00132 1.76259 D18 -1.77132 -0.00057 0.00000 -0.01630 -0.01644 -1.78777 D19 -1.88078 -0.00085 0.00000 -0.03206 -0.03215 -1.91293 D20 2.29572 -0.00078 0.00000 -0.03253 -0.03239 2.26333 D21 -0.03339 0.00012 0.00000 0.02201 0.02198 -0.01141 D22 -2.76504 0.00047 0.00000 0.02766 0.02754 -2.73750 D23 1.28037 0.00033 0.00000 0.01544 0.01544 1.29580 D24 -1.34885 -0.00085 0.00000 0.00515 0.00520 -1.34365 D25 2.20269 -0.00050 0.00000 0.01080 0.01075 2.21344 D26 -0.03509 -0.00064 0.00000 -0.00142 -0.00135 -0.03644 D27 2.66314 0.00017 0.00000 0.00958 0.00971 2.67284 D28 -0.06851 0.00052 0.00000 0.01523 0.01526 -0.05325 D29 -2.30629 0.00038 0.00000 0.00301 0.00316 -2.30313 D30 -1.98943 -0.00060 0.00000 -0.01483 -0.01493 -2.00436 D31 2.21983 -0.00018 0.00000 -0.02170 -0.02183 2.19800 D32 1.98633 0.00058 0.00000 0.00853 0.00845 1.99479 D33 -1.57007 0.00033 0.00000 -0.00634 -0.00661 -1.57668 D34 -1.97062 -0.00107 0.00000 -0.00872 -0.00858 -1.97920 D35 1.55227 -0.00057 0.00000 -0.00119 -0.00105 1.55121 D36 0.08112 -0.00004 0.00000 0.00240 0.00242 0.08355 D37 2.09803 -0.00004 0.00000 -0.01549 -0.01537 2.08266 D38 -2.07624 -0.00060 0.00000 -0.01664 -0.01662 -2.09286 D39 -0.17589 -0.00001 0.00000 -0.00579 -0.00583 -0.18172 D40 1.99421 -0.00011 0.00000 -0.00183 -0.00186 1.99235 D41 -2.16897 0.00004 0.00000 -0.00543 -0.00547 -2.17444 D42 -0.16952 -0.00001 0.00000 -0.00506 -0.00509 -0.17461 D43 -1.73358 0.00084 0.00000 0.00080 0.00092 -1.73266 D44 1.77188 0.00064 0.00000 0.01445 0.01448 1.78637 D45 0.07630 -0.00004 0.00000 0.00185 0.00184 0.07814 Item Value Threshold Converged? Maximum Force 0.004276 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.081871 0.001800 NO RMS Displacement 0.015193 0.001200 NO Predicted change in Energy=-2.870731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.551360 -0.435343 0.327584 2 6 0 4.959015 -0.399037 0.439589 3 6 0 5.633949 0.806632 0.464284 4 6 0 4.765506 1.683779 2.165204 5 6 0 3.388949 1.602026 2.105111 6 6 0 2.819636 0.733952 0.251840 7 1 0 3.045709 -1.389138 0.474065 8 1 0 5.482565 -1.323077 0.682164 9 1 0 6.688513 0.845148 0.704376 10 1 0 5.275965 2.614057 1.947792 11 1 0 2.783956 2.462669 1.850833 12 1 0 1.740882 0.723704 0.327187 13 1 0 5.291409 1.658880 -0.113616 14 1 0 2.867544 0.832181 2.661752 15 1 0 5.316727 1.008984 2.807807 16 1 0 3.211286 1.619716 -0.238372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412570 0.000000 3 C 2.428655 1.381949 0.000000 4 C 3.056416 2.711699 2.101597 0.000000 5 C 2.708663 3.040284 2.892230 1.380292 0.000000 6 C 1.381451 2.428138 2.823256 2.889558 2.124214 7 H 1.089433 2.154583 3.394185 3.906465 3.424206 8 H 2.154844 1.089403 2.146171 3.428522 3.868364 9 H 3.409304 2.146921 1.082234 2.556418 3.663611 10 H 3.859816 3.384357 2.365530 1.083169 2.147042 11 H 3.362688 3.861586 3.575953 2.152217 1.082302 12 H 2.149702 3.410214 3.896363 3.667207 2.578486 13 H 2.758297 2.156744 1.085186 2.338849 2.923242 14 H 2.742729 3.290616 3.533060 2.138700 1.083685 15 H 3.369585 2.778297 2.373536 1.082650 2.135840 16 H 2.158524 2.754914 2.650307 2.863020 2.350274 6 7 8 9 10 6 C 0.000000 7 H 2.146626 0.000000 8 H 3.392306 2.446618 0.000000 9 H 3.896839 4.279614 2.481129 0.000000 10 H 3.527691 4.813677 4.140715 2.582714 0.000000 11 H 2.355104 4.098831 4.793762 4.379075 2.498486 12 H 1.081431 2.487618 4.279663 4.963473 4.323958 13 H 2.664341 3.831313 3.092228 1.811952 2.272005 14 H 2.412389 3.122815 3.924569 4.293167 3.079823 15 H 3.583863 4.044115 3.159805 2.516557 1.821414 16 H 1.085484 3.096479 3.829638 3.685083 3.167164 11 12 13 14 15 11 H 0.000000 12 H 2.536435 0.000000 13 H 3.285188 3.697987 0.000000 14 H 1.822928 2.594481 3.776403 0.000000 15 H 3.073098 4.361368 2.992945 2.459896 0.000000 16 H 2.293024 1.812397 2.084229 3.024746 3.753010 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 1.290020 0.652898 -0.280679 2 6 0 1.221314 -0.757911 -0.296531 3 6 0 0.313890 -1.429092 0.500891 4 6 0 -1.486185 -0.624366 -0.226333 5 6 0 -1.416784 0.753194 -0.278461 6 6 0 0.443758 1.391081 0.523891 7 1 0 1.899164 1.149149 -1.035360 8 1 0 1.768454 -1.293710 -1.071357 9 1 0 0.151023 -2.492050 0.379125 10 1 0 -2.030808 -1.122746 0.566294 11 1 0 -1.910412 1.370607 0.460803 12 1 0 0.377017 2.466049 0.426517 13 1 0 0.045795 -1.061383 1.486053 14 1 0 -1.216526 1.249885 -1.220569 15 1 0 -1.389361 -1.202494 -1.136567 16 1 0 0.109583 1.021868 1.488403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3886710 3.8753857 2.4621168 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 144.0565345606 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000664 0.000257 -0.010799 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113019293493 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0054 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 0.001634773 0.000981262 0.000041632 2 6 -0.002136365 0.000476801 0.000133087 3 6 -0.000924944 -0.000999612 0.000416189 4 6 0.002735239 0.000845757 0.000394514 5 6 -0.003069868 -0.000560072 -0.002537727 6 6 0.001562825 -0.001178009 0.001613931 7 1 -0.000037484 0.000047349 -0.000020451 8 1 -0.000058415 -0.000045674 -0.000248547 9 1 -0.000068186 0.000217462 0.000101419 10 1 0.000204210 -0.000099402 0.000137359 11 1 0.000025044 0.000050858 0.000315356 12 1 0.000061936 -0.000130731 -0.000055435 13 1 -0.000198654 0.000513070 0.000419038 14 1 -0.000998344 0.000343632 -0.000598476 15 1 0.001524915 -0.000511432 -0.000378643 16 1 -0.000256681 0.000048742 0.000266752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069868 RMS 0.000985214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003305477 RMS 0.000544020 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07258 0.00148 0.00938 0.01310 0.01439 Eigenvalues --- 0.01679 0.01724 0.01847 0.02101 0.02271 Eigenvalues --- 0.02489 0.02809 0.02985 0.03536 0.03883 Eigenvalues --- 0.04158 0.04857 0.05635 0.05951 0.06591 Eigenvalues --- 0.06938 0.07353 0.07816 0.08952 0.10608 Eigenvalues --- 0.10742 0.11326 0.13451 0.16691 0.18450 Eigenvalues --- 0.22796 0.24305 0.26067 0.27336 0.27453 Eigenvalues --- 0.27646 0.27945 0.28541 0.44887 0.51240 Eigenvalues --- 0.54523 0.66488 Eigenvectors required to have negative eigenvalues: D25 A28 A32 D22 A30 1 -0.27657 -0.23784 0.23714 -0.22831 0.22074 A22 A29 A31 D34 D7 1 -0.22050 0.21011 0.20844 0.18618 -0.18438 RFO step: Lambda0=2.890679949D-05 Lambda=-1.68801332D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00742530 RMS(Int)= 0.00006472 Iteration 2 RMS(Cart)= 0.00005295 RMS(Int)= 0.00002909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66937 -0.00217 0.00000 -0.00182 -0.00180 2.66757 R2 2.61056 -0.00123 0.00000 -0.00398 -0.00397 2.60660 R3 2.05873 -0.00003 0.00000 0.00022 0.00022 2.05895 R4 2.61151 -0.00031 0.00000 -0.00369 -0.00368 2.60782 R5 2.05867 -0.00004 0.00000 0.00018 0.00018 2.05885 R6 2.04513 -0.00004 0.00000 -0.00037 -0.00037 2.04475 R7 2.05070 0.00026 0.00000 0.00073 0.00075 2.05145 R8 4.48533 -0.00043 0.00000 -0.01323 -0.01320 4.47213 R9 2.60837 0.00331 0.00000 0.00269 0.00267 2.61104 R10 2.04689 -0.00002 0.00000 -0.00039 -0.00039 2.04650 R11 4.41978 -0.00071 0.00000 -0.01441 -0.01444 4.40534 R12 2.04591 0.00071 0.00000 0.00097 0.00096 2.04687 R13 2.04525 -0.00005 0.00000 -0.00001 -0.00001 2.04525 R14 2.04787 0.00020 0.00000 0.00160 0.00158 2.04945 R15 4.44137 -0.00076 0.00000 -0.01305 -0.01304 4.42834 R16 2.04361 -0.00006 0.00000 0.00034 0.00034 2.04395 R17 4.55875 -0.00105 0.00000 -0.01802 -0.01800 4.54075 R18 2.05127 0.00022 0.00000 0.00198 0.00197 2.05323 R19 5.65585 0.00006 0.00000 -0.03471 -0.03474 5.62111 A1 2.10648 0.00017 0.00000 -0.00189 -0.00189 2.10459 A2 2.06504 0.00001 0.00000 0.00123 0.00124 2.06628 A3 2.09736 -0.00012 0.00000 0.00117 0.00117 2.09853 A4 2.10660 0.00025 0.00000 -0.00150 -0.00151 2.10509 A5 2.06550 -0.00013 0.00000 0.00050 0.00049 2.06599 A6 2.09592 -0.00005 0.00000 0.00206 0.00207 2.09798 A7 2.10705 0.00022 0.00000 0.00352 0.00352 2.11057 A8 2.11939 0.00002 0.00000 0.00208 0.00207 2.12146 A9 1.59755 0.00038 0.00000 0.00456 0.00455 1.60209 A10 1.97988 -0.00026 0.00000 -0.00139 -0.00144 1.97844 A11 1.47882 -0.00052 0.00000 0.00102 0.00100 1.47983 A12 2.10845 0.00008 0.00000 -0.00015 -0.00018 2.10827 A13 1.75300 -0.00092 0.00000 -0.00618 -0.00616 1.74684 A14 2.09058 0.00078 0.00000 0.01416 0.01409 2.10467 A15 1.27407 0.00011 0.00000 0.00349 0.00346 1.27754 A16 1.99819 -0.00062 0.00000 -0.00708 -0.00714 1.99104 A17 2.11836 0.00007 0.00000 -0.00281 -0.00280 2.11556 A18 2.09388 0.00012 0.00000 0.00750 0.00748 2.10136 A19 1.68943 -0.00024 0.00000 -0.00096 -0.00096 1.68847 A20 2.00053 -0.00023 0.00000 -0.00568 -0.00567 1.99487 A21 1.28439 0.00029 0.00000 0.00883 0.00884 1.29323 A22 2.07276 0.00007 0.00000 -0.00737 -0.00736 2.06540 A23 2.11358 0.00000 0.00000 -0.00005 -0.00004 2.11355 A24 1.53996 0.00040 0.00000 0.00929 0.00930 1.54926 A25 2.12274 -0.00019 0.00000 -0.00004 -0.00005 2.12269 A26 1.52137 -0.00035 0.00000 -0.00565 -0.00567 1.51570 A27 1.98134 0.00006 0.00000 -0.00009 -0.00011 1.98124 A28 1.99407 0.00024 0.00000 -0.00391 -0.00392 1.99015 A29 1.11572 -0.00020 0.00000 0.01524 0.01520 1.13092 A30 1.07623 -0.00011 0.00000 0.00623 0.00621 1.08245 A31 1.08732 -0.00032 0.00000 0.01480 0.01472 1.10205 A32 1.12722 -0.00024 0.00000 0.00396 0.00395 1.13117 D1 -0.00963 0.00013 0.00000 0.00424 0.00421 -0.00542 D2 2.94586 0.00053 0.00000 0.01095 0.01091 2.95677 D3 -2.97062 -0.00023 0.00000 0.00085 0.00084 -2.96978 D4 -0.01513 0.00017 0.00000 0.00756 0.00754 -0.00759 D5 -2.96694 -0.00045 0.00000 -0.00696 -0.00695 -2.97389 D6 -1.47255 -0.00061 0.00000 -0.00793 -0.00794 -1.48049 D7 0.58032 -0.00010 0.00000 -0.00637 -0.00637 0.57396 D8 -0.00929 -0.00007 0.00000 -0.00351 -0.00352 -0.01280 D9 1.48510 -0.00023 0.00000 -0.00448 -0.00450 1.48060 D10 -2.74521 0.00028 0.00000 -0.00292 -0.00293 -2.74814 D11 2.97321 0.00039 0.00000 0.00157 0.00155 2.97475 D12 -0.60649 0.00026 0.00000 0.01263 0.01260 -0.59388 D13 1.49352 0.00078 0.00000 -0.00224 -0.00225 1.49127 D14 0.02095 0.00000 0.00000 -0.00508 -0.00510 0.01585 D15 2.72444 -0.00014 0.00000 0.00598 0.00595 2.73040 D16 -1.45874 0.00038 0.00000 -0.00889 -0.00890 -1.46764 D17 1.76259 0.00033 0.00000 -0.00561 -0.00564 1.75695 D18 -1.78777 0.00031 0.00000 0.00578 0.00573 -1.78203 D19 -1.91293 0.00035 0.00000 0.00162 0.00166 -1.91128 D20 2.26333 0.00016 0.00000 -0.00148 -0.00145 2.26189 D21 -0.01141 -0.00024 0.00000 -0.00605 -0.00607 -0.01747 D22 -2.73750 -0.00008 0.00000 -0.00198 -0.00203 -2.73953 D23 1.29580 -0.00004 0.00000 0.00384 0.00381 1.29962 D24 -1.34365 0.00016 0.00000 -0.00660 -0.00659 -1.35024 D25 2.21344 0.00032 0.00000 -0.00253 -0.00254 2.21089 D26 -0.03644 0.00035 0.00000 0.00329 0.00329 -0.03315 D27 2.67284 0.00021 0.00000 0.00957 0.00961 2.68246 D28 -0.05325 0.00037 0.00000 0.01363 0.01365 -0.03960 D29 -2.30313 0.00040 0.00000 0.01946 0.01949 -2.28364 D30 -2.00436 0.00033 0.00000 -0.00172 -0.00179 -2.00615 D31 2.19800 0.00001 0.00000 -0.00323 -0.00325 2.19475 D32 1.99479 -0.00082 0.00000 -0.01175 -0.01186 1.98293 D33 -1.57668 -0.00025 0.00000 0.00424 0.00412 -1.57255 D34 -1.97920 0.00033 0.00000 0.00490 0.00495 -1.97425 D35 1.55121 0.00042 0.00000 0.00830 0.00834 1.55955 D36 0.08355 0.00015 0.00000 0.00346 0.00347 0.08702 D37 2.08266 -0.00027 0.00000 -0.00255 -0.00256 2.08010 D38 -2.09286 -0.00015 0.00000 -0.00554 -0.00552 -2.09837 D39 -0.18172 -0.00027 0.00000 -0.00696 -0.00696 -0.18868 D40 1.99235 -0.00021 0.00000 -0.00325 -0.00326 1.98909 D41 -2.17444 -0.00022 0.00000 -0.00364 -0.00366 -2.17810 D42 -0.17461 -0.00028 0.00000 -0.00701 -0.00701 -0.18162 D43 -1.73266 -0.00045 0.00000 -0.00585 -0.00583 -1.73850 D44 1.78637 -0.00012 0.00000 -0.00531 -0.00530 1.78106 D45 0.07814 0.00015 0.00000 0.00352 0.00353 0.08167 Item Value Threshold Converged? Maximum Force 0.003305 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.028256 0.001800 NO RMS Displacement 0.007404 0.001200 NO Predicted change in Energy=-7.036287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.553253 -0.439100 0.329921 2 6 0 4.960322 -0.403184 0.437310 3 6 0 5.632636 0.801700 0.462779 4 6 0 4.762526 1.687815 2.170236 5 6 0 3.384700 1.607942 2.104450 6 6 0 2.825051 0.729965 0.254960 7 1 0 3.046725 -1.392602 0.476124 8 1 0 5.485642 -1.329010 0.669441 9 1 0 6.688006 0.844774 0.697608 10 1 0 5.274936 2.617235 1.954792 11 1 0 2.784162 2.472447 1.852743 12 1 0 1.745899 0.721545 0.327355 13 1 0 5.282065 1.659849 -0.102168 14 1 0 2.852592 0.839968 2.655145 15 1 0 5.324542 1.009029 2.800012 16 1 0 3.219915 1.616762 -0.233106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411618 0.000000 3 C 2.425092 1.380000 0.000000 4 C 3.061513 2.722945 2.111326 0.000000 5 C 2.714359 3.050667 2.897987 1.381705 0.000000 6 C 1.379352 2.424182 2.816180 2.887830 2.122419 7 H 1.089547 2.154602 3.391472 3.911899 3.430589 8 H 2.154377 1.089496 2.145750 3.446232 3.885730 9 H 3.407374 2.147102 1.082037 2.566480 3.670621 10 H 3.865951 3.394799 2.377019 1.082960 2.148036 11 H 3.374551 3.874064 3.582904 2.151829 1.082299 12 H 2.147937 3.407289 3.889922 3.664686 2.574769 13 H 2.753376 2.156539 1.085581 2.331206 2.910644 14 H 2.744742 3.302536 3.540703 2.145187 1.084523 15 H 3.366882 2.776574 2.366552 1.083158 2.146040 16 H 2.157471 2.749301 2.640039 2.856702 2.343374 6 7 8 9 10 6 C 0.000000 7 H 2.145541 0.000000 8 H 3.389679 2.447394 0.000000 9 H 3.889927 4.279467 2.484313 0.000000 10 H 3.528901 4.819769 4.155644 2.592083 0.000000 11 H 2.364492 4.111280 4.811369 4.384478 2.497064 12 H 1.081611 2.486744 4.278724 4.957489 4.323921 13 H 2.651253 3.827353 3.093559 1.811259 2.268858 14 H 2.402862 3.125730 3.947207 4.306085 3.084951 15 H 3.578075 4.044347 3.167288 2.511198 1.817467 16 H 1.086524 3.096655 3.824354 3.672853 3.164009 11 12 13 14 15 11 H 0.000000 12 H 2.543709 0.000000 13 H 3.274372 3.683664 0.000000 14 H 1.820308 2.580194 3.765278 0.000000 15 H 3.080980 4.359285 2.974562 2.481956 0.000000 16 H 2.296268 1.813355 2.066752 3.013359 3.741470 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 1.268736 0.695280 -0.280082 2 6 0 1.251922 -0.716165 -0.294346 3 6 0 0.366165 -1.416459 0.499015 4 6 0 -1.469927 -0.672257 -0.230801 5 6 0 -1.445587 0.708499 -0.275863 6 6 0 0.395534 1.399469 0.522569 7 1 0 1.862152 1.213912 -1.032406 8 1 0 1.827299 -1.233059 -1.061656 9 1 0 0.240309 -2.484844 0.382749 10 1 0 -1.999497 -1.192000 0.558012 11 1 0 -1.966255 1.303056 0.463581 12 1 0 0.292622 2.472148 0.429550 13 1 0 0.069848 -1.052190 1.477785 14 1 0 -1.258422 1.223827 -1.211595 15 1 0 -1.339083 -1.255605 -1.134026 16 1 0 0.069968 1.014549 1.485054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4029869 3.8587078 2.4564035 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 144.0333676949 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.000576 0.000650 -0.017011 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112933488495 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 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 0.000117616 0.000039787 -0.000053921 2 6 -0.000093612 0.000178429 0.000315191 3 6 0.000254941 -0.000415228 -0.000761018 4 6 -0.000260302 0.000540695 0.001153627 5 6 0.000414152 -0.000532877 -0.000489855 6 6 -0.000047173 -0.000040385 0.000224201 7 1 -0.000009234 0.000022407 0.000034408 8 1 -0.000002213 0.000013423 0.000019717 9 1 -0.000079151 0.000080822 0.000174676 10 1 0.000037071 -0.000061361 -0.000188488 11 1 0.000089783 -0.000008235 -0.000145614 12 1 0.000039708 -0.000011270 -0.000028583 13 1 -0.000081574 0.000313427 0.000262692 14 1 -0.000053309 0.000493477 -0.000650849 15 1 0.000141260 -0.000411088 -0.000226048 16 1 -0.000467964 -0.000202023 0.000359864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153627 RMS 0.000322966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506014 RMS 0.000133139 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07465 0.00314 0.00629 0.01024 0.01482 Eigenvalues --- 0.01611 0.01755 0.01859 0.02148 0.02300 Eigenvalues --- 0.02537 0.02926 0.02942 0.03446 0.03869 Eigenvalues --- 0.04176 0.04862 0.05568 0.05987 0.06583 Eigenvalues --- 0.06923 0.07338 0.07843 0.08975 0.10620 Eigenvalues --- 0.10759 0.11346 0.13443 0.16804 0.18494 Eigenvalues --- 0.22870 0.24260 0.26077 0.27337 0.27460 Eigenvalues --- 0.27648 0.27946 0.28522 0.44987 0.51257 Eigenvalues --- 0.54797 0.66502 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A22 A30 1 -0.26460 -0.24505 0.24326 -0.23094 0.22918 D22 A29 A31 D7 D10 1 -0.21909 0.20555 0.20249 -0.19028 -0.18740 RFO step: Lambda0=4.883244093D-07 Lambda=-1.47016621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02319738 RMS(Int)= 0.00044769 Iteration 2 RMS(Cart)= 0.00048045 RMS(Int)= 0.00014671 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66757 0.00004 0.00000 -0.00044 -0.00037 2.66720 R2 2.60660 -0.00003 0.00000 -0.00120 -0.00111 2.60549 R3 2.05895 -0.00001 0.00000 -0.00009 -0.00009 2.05885 R4 2.60782 -0.00005 0.00000 -0.00002 -0.00004 2.60778 R5 2.05885 -0.00001 0.00000 0.00007 0.00007 2.05892 R6 2.04475 -0.00004 0.00000 -0.00066 -0.00066 2.04409 R7 2.05145 0.00005 0.00000 0.00221 0.00210 2.05355 R8 4.47213 0.00011 0.00000 0.00354 0.00351 4.47564 R9 2.61104 -0.00007 0.00000 -0.00048 -0.00056 2.61049 R10 2.04650 0.00000 0.00000 -0.00097 -0.00097 2.04552 R11 4.40534 -0.00001 0.00000 -0.01030 -0.01034 4.39500 R12 2.04687 0.00011 0.00000 -0.00098 -0.00099 2.04588 R13 2.04525 -0.00002 0.00000 0.00068 0.00068 2.04593 R14 2.04945 -0.00033 0.00000 -0.00235 -0.00237 2.04708 R15 4.42834 -0.00015 0.00000 -0.02939 -0.02948 4.39886 R16 2.04395 -0.00004 0.00000 0.00119 0.00119 2.04514 R17 4.54075 -0.00051 0.00000 -0.03458 -0.03448 4.50627 R18 2.05323 -0.00024 0.00000 -0.00176 -0.00175 2.05148 R19 5.62111 0.00001 0.00000 -0.01274 -0.01269 5.60842 A1 2.10459 0.00005 0.00000 0.00005 -0.00007 2.10451 A2 2.06628 -0.00002 0.00000 -0.00026 -0.00022 2.06607 A3 2.09853 -0.00003 0.00000 -0.00010 -0.00003 2.09850 A4 2.10509 0.00016 0.00000 0.00190 0.00164 2.10673 A5 2.06599 -0.00006 0.00000 -0.00020 -0.00010 2.06589 A6 2.09798 -0.00010 0.00000 -0.00034 -0.00023 2.09775 A7 2.11057 0.00001 0.00000 0.00246 0.00257 2.11313 A8 2.12146 0.00015 0.00000 0.01885 0.01861 2.14007 A9 1.60209 -0.00014 0.00000 -0.03002 -0.02997 1.57212 A10 1.97844 -0.00005 0.00000 -0.01160 -0.01177 1.96667 A11 1.47983 -0.00006 0.00000 0.01938 0.01946 1.49928 A12 2.10827 0.00002 0.00000 0.00404 0.00396 2.11223 A13 1.74684 -0.00015 0.00000 -0.01868 -0.01900 1.72783 A14 2.10467 0.00010 0.00000 0.00246 0.00237 2.10703 A15 1.27754 -0.00010 0.00000 -0.00423 -0.00406 1.27348 A16 1.99104 -0.00001 0.00000 0.00539 0.00517 1.99621 A17 2.11556 0.00001 0.00000 -0.00313 -0.00308 2.11247 A18 2.10136 -0.00010 0.00000 -0.00702 -0.00698 2.09438 A19 1.68847 0.00040 0.00000 0.02602 0.02583 1.71429 A20 1.99487 0.00005 0.00000 0.00541 0.00532 2.00019 A21 1.29323 -0.00008 0.00000 -0.01076 -0.01059 1.28264 A22 2.06540 -0.00024 0.00000 -0.00658 -0.00660 2.05880 A23 2.11355 0.00008 0.00000 -0.00273 -0.00266 2.11089 A24 1.54926 -0.00005 0.00000 0.01915 0.01914 1.56840 A25 2.12269 -0.00001 0.00000 0.00255 0.00249 2.12518 A26 1.51570 0.00006 0.00000 -0.00928 -0.00920 1.50650 A27 1.98124 -0.00005 0.00000 -0.00322 -0.00327 1.97797 A28 1.99015 -0.00005 0.00000 -0.00331 -0.00348 1.98667 A29 1.13092 0.00008 0.00000 0.01352 0.01316 1.14408 A30 1.08245 0.00021 0.00000 0.00306 0.00278 1.08522 A31 1.10205 0.00003 0.00000 0.00760 0.00725 1.10930 A32 1.13117 0.00006 0.00000 0.00077 0.00057 1.13174 D1 -0.00542 0.00004 0.00000 0.00819 0.00823 0.00281 D2 2.95677 0.00003 0.00000 0.01673 0.01664 2.97341 D3 -2.96978 0.00008 0.00000 0.01015 0.01029 -2.95949 D4 -0.00759 0.00007 0.00000 0.01869 0.01870 0.01111 D5 -2.97389 0.00007 0.00000 -0.01166 -0.01151 -2.98540 D6 -1.48049 0.00011 0.00000 -0.01071 -0.01054 -1.49103 D7 0.57396 0.00001 0.00000 -0.00086 -0.00073 0.57322 D8 -0.01280 0.00003 0.00000 -0.01367 -0.01362 -0.02643 D9 1.48060 0.00007 0.00000 -0.01272 -0.01265 1.46795 D10 -2.74814 -0.00003 0.00000 -0.00287 -0.00284 -2.75099 D11 2.97475 -0.00011 0.00000 -0.00241 -0.00265 2.97210 D12 -0.59388 0.00018 0.00000 0.02203 0.02206 -0.57182 D13 1.49127 0.00004 0.00000 -0.00699 -0.00724 1.48403 D14 0.01585 -0.00011 0.00000 -0.01112 -0.01123 0.00462 D15 2.73040 0.00019 0.00000 0.01332 0.01348 2.74388 D16 -1.46764 0.00004 0.00000 -0.01570 -0.01582 -1.48346 D17 1.75695 -0.00019 0.00000 -0.02233 -0.02270 1.73425 D18 -1.78203 0.00010 0.00000 0.00293 0.00267 -1.77936 D19 -1.91128 0.00000 0.00000 -0.03397 -0.03400 -1.94528 D20 2.26189 -0.00003 0.00000 -0.03871 -0.03855 2.22334 D21 -0.01747 -0.00014 0.00000 0.01451 0.01451 -0.00297 D22 -2.73953 -0.00004 0.00000 0.02651 0.02629 -2.71324 D23 1.29962 0.00000 0.00000 0.01752 0.01743 1.31704 D24 -1.35024 0.00006 0.00000 0.02994 0.03008 -1.32016 D25 2.21089 0.00016 0.00000 0.04194 0.04186 2.25275 D26 -0.03315 0.00020 0.00000 0.03294 0.03300 -0.00015 D27 2.68246 0.00017 0.00000 0.04726 0.04745 2.72991 D28 -0.03960 0.00027 0.00000 0.05926 0.05923 0.01963 D29 -2.28364 0.00032 0.00000 0.05027 0.05037 -2.23327 D30 -2.00615 0.00008 0.00000 -0.01957 -0.01928 -2.02543 D31 2.19475 0.00002 0.00000 -0.02825 -0.02817 2.16658 D32 1.98293 -0.00020 0.00000 -0.01283 -0.01318 1.96975 D33 -1.57255 0.00010 0.00000 0.01760 0.01748 -1.55507 D34 -1.97425 -0.00022 0.00000 -0.00714 -0.00679 -1.98105 D35 1.55955 -0.00012 0.00000 0.00579 0.00596 1.56551 D36 0.08702 0.00005 0.00000 0.01869 0.01873 0.10575 D37 2.08010 -0.00009 0.00000 -0.03200 -0.03204 2.04806 D38 -2.09837 -0.00018 0.00000 -0.04171 -0.04177 -2.14015 D39 -0.18868 -0.00013 0.00000 -0.03987 -0.03985 -0.22853 D40 1.98909 -0.00019 0.00000 -0.02665 -0.02672 1.96237 D41 -2.17810 -0.00011 0.00000 -0.03034 -0.03040 -2.20850 D42 -0.18162 -0.00015 0.00000 -0.03867 -0.03869 -0.22031 D43 -1.73850 0.00017 0.00000 -0.00671 -0.00653 -1.74503 D44 1.78106 0.00008 0.00000 0.00336 0.00349 1.78455 D45 0.08167 0.00006 0.00000 0.01779 0.01786 0.09953 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.089617 0.001800 NO RMS Displacement 0.023163 0.001200 NO Predicted change in Energy=-7.505045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.557986 -0.443011 0.341924 2 6 0 4.965669 -0.398216 0.434317 3 6 0 5.632561 0.809779 0.452905 4 6 0 4.758721 1.673518 2.181560 5 6 0 3.381418 1.621948 2.088425 6 6 0 2.822702 0.720799 0.265125 7 1 0 3.058611 -1.397820 0.503085 8 1 0 5.499759 -1.322371 0.652871 9 1 0 6.689224 0.860747 0.678546 10 1 0 5.297272 2.591336 1.983420 11 1 0 2.807036 2.498837 1.817686 12 1 0 1.743108 0.702863 0.338617 13 1 0 5.276467 1.683797 -0.085791 14 1 0 2.828543 0.874762 2.644760 15 1 0 5.298821 0.961606 2.792759 16 1 0 3.205073 1.606563 -0.232608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411423 0.000000 3 C 2.426039 1.379980 0.000000 4 C 3.050528 2.718045 2.120822 0.000000 5 C 2.710258 3.054012 2.898653 1.381411 0.000000 6 C 1.378765 2.423454 2.817532 2.885926 2.109184 7 H 1.089499 2.154253 3.391347 3.891115 3.425859 8 H 2.154170 1.089532 2.145621 3.444035 3.900923 9 H 3.408482 2.148319 1.081687 2.578078 3.675427 10 H 3.863534 3.383357 2.372517 1.082444 2.149706 11 H 3.375836 3.868633 3.563584 2.150030 1.082658 12 H 2.146350 3.406822 3.892601 3.665042 2.567218 13 H 2.767568 2.168383 1.086694 2.325736 2.884831 14 H 2.751666 3.327738 3.559630 2.139662 1.083266 15 H 3.318140 2.742692 2.368407 1.082632 2.146758 16 H 2.157635 2.750205 2.645277 2.871674 2.327774 6 7 8 9 10 6 C 0.000000 7 H 2.144953 0.000000 8 H 3.389915 2.446903 0.000000 9 H 3.891078 4.279399 2.486260 0.000000 10 H 3.546117 4.807948 4.138655 2.575881 0.000000 11 H 2.360532 4.120122 4.817591 4.364900 2.497458 12 H 1.082241 2.484043 4.279341 4.960296 4.347849 13 H 2.659223 3.842138 3.103631 1.804856 2.259579 14 H 2.384617 3.131187 3.991292 4.332557 3.078737 15 H 3.546560 3.978447 3.136247 2.532447 1.819630 16 H 1.085599 3.096614 3.824698 3.677737 3.202789 11 12 13 14 15 11 H 0.000000 12 H 2.558342 0.000000 13 H 3.222670 3.691474 0.000000 14 H 1.822672 2.554606 3.755366 0.000000 15 H 3.085910 4.328147 2.967847 2.476231 0.000000 16 H 2.271187 1.811164 2.078026 2.992750 3.735318 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 1.232183 0.748211 -0.285416 2 6 0 1.283224 -0.662288 -0.287243 3 6 0 0.430021 -1.399336 0.508464 4 6 0 -1.433670 -0.734356 -0.254651 5 6 0 -1.476001 0.646406 -0.255871 6 6 0 0.329993 1.416413 0.514929 7 1 0 1.795142 1.287712 -1.046353 8 1 0 1.892118 -1.157266 -1.043104 9 1 0 0.353714 -2.472909 0.400463 10 1 0 -1.940711 -1.307341 0.511040 11 1 0 -2.019534 1.188870 0.507316 12 1 0 0.184681 2.484475 0.418107 13 1 0 0.085232 -1.050155 1.478050 14 1 0 -1.331699 1.191885 -1.180585 15 1 0 -1.239146 -1.282582 -1.167723 16 1 0 0.025707 1.027015 1.481523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002350 3.8699456 2.4599549 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 144.0852219556 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.000846 0.000913 -0.022545 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112919104727 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0054 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 0.000230767 -0.000396540 -0.000069004 2 6 0.001011490 0.001517561 -0.000822479 3 6 0.000126679 -0.000307818 -0.000445463 4 6 -0.000148950 0.000433072 -0.000076019 5 6 0.001068600 0.000176141 0.001092977 6 6 -0.000963933 0.000037070 -0.000475608 7 1 -0.000013827 -0.000055232 -0.000178361 8 1 0.000062260 0.000122273 0.000253314 9 1 0.000198908 -0.000488704 0.000191755 10 1 0.000032667 0.000035302 0.000090168 11 1 -0.000061159 0.000014965 0.000368236 12 1 0.000082237 0.000098978 0.000271866 13 1 -0.000610192 -0.001429345 -0.000215019 14 1 -0.000983588 -0.000028326 -0.000481956 15 1 0.000051091 0.000228746 0.000778967 16 1 -0.000083049 0.000041858 -0.000283372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517561 RMS 0.000527442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540841 RMS 0.000317448 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07572 -0.00097 0.00831 0.01030 0.01472 Eigenvalues --- 0.01638 0.01778 0.01912 0.02147 0.02291 Eigenvalues --- 0.02515 0.02923 0.03003 0.03512 0.03926 Eigenvalues --- 0.04175 0.04882 0.05552 0.06023 0.06551 Eigenvalues --- 0.06911 0.07347 0.07812 0.09004 0.10639 Eigenvalues --- 0.10765 0.11385 0.13472 0.16855 0.18520 Eigenvalues --- 0.22932 0.24240 0.26079 0.27334 0.27465 Eigenvalues --- 0.27654 0.27946 0.28518 0.44992 0.51287 Eigenvalues --- 0.54826 0.66514 Eigenvectors required to have negative eigenvalues: A28 A32 D25 A22 A30 1 -0.25062 0.24650 -0.24587 -0.23815 0.23347 R8 D22 A29 D29 A31 1 0.20408 -0.20362 0.20011 0.19758 0.19451 RFO step: Lambda0=1.715082377D-05 Lambda=-1.18444546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.06390122 RMS(Int)= 0.00344885 Iteration 2 RMS(Cart)= 0.00402695 RMS(Int)= 0.00157956 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00157954 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00059 0.00000 -0.00602 -0.00644 2.66076 R2 2.60549 0.00068 0.00000 0.00875 0.00829 2.61378 R3 2.05885 0.00003 0.00000 0.00021 0.00021 2.05907 R4 2.60778 -0.00154 0.00000 -0.00635 -0.00631 2.60147 R5 2.05892 -0.00002 0.00000 -0.00034 -0.00034 2.05858 R6 2.04409 0.00021 0.00000 -0.00074 -0.00074 2.04335 R7 2.05355 -0.00059 0.00000 -0.00918 -0.00691 2.04664 R8 4.47564 0.00066 0.00000 0.06843 0.07075 4.54639 R9 2.61049 0.00011 0.00000 0.00768 0.00814 2.61863 R10 2.04552 0.00003 0.00000 -0.00242 -0.00242 2.04310 R11 4.39500 0.00036 0.00000 0.07158 0.07359 4.46859 R12 2.04588 0.00016 0.00000 0.00185 0.00371 2.04959 R13 2.04593 -0.00005 0.00000 0.00123 0.00123 2.04715 R14 2.04708 0.00022 0.00000 0.00986 0.01023 2.05730 R15 4.39886 0.00046 0.00000 -0.01171 -0.01214 4.38672 R16 2.04514 -0.00007 0.00000 0.00064 0.00064 2.04578 R17 4.50627 0.00034 0.00000 -0.04033 -0.03949 4.46678 R18 2.05148 -0.00004 0.00000 -0.00230 -0.00285 2.04863 R19 5.60842 0.00000 0.00000 0.16842 0.16350 5.77191 A1 2.10451 -0.00001 0.00000 0.00101 -0.00092 2.10359 A2 2.06607 0.00001 0.00000 0.00176 0.00245 2.06851 A3 2.09850 0.00000 0.00000 -0.00262 -0.00151 2.09698 A4 2.10673 0.00031 0.00000 -0.02039 -0.02202 2.08471 A5 2.06589 -0.00005 0.00000 0.01087 0.01141 2.07730 A6 2.09775 -0.00028 0.00000 0.00597 0.00652 2.10427 A7 2.11313 -0.00012 0.00000 0.00727 0.00707 2.12020 A8 2.14007 -0.00072 0.00000 -0.07796 -0.07705 2.06302 A9 1.57212 0.00043 0.00000 -0.04393 -0.04377 1.52835 A10 1.96667 0.00075 0.00000 0.05929 0.05854 2.02521 A11 1.49928 -0.00004 0.00000 0.01393 0.01358 1.51287 A12 2.11223 -0.00012 0.00000 0.00499 0.00555 2.11778 A13 1.72783 -0.00005 0.00000 -0.08580 -0.08586 1.64197 A14 2.10703 0.00002 0.00000 -0.02689 -0.02551 2.08152 A15 1.27348 0.00043 0.00000 0.07032 0.07154 1.34502 A16 1.99621 0.00008 0.00000 0.01007 0.00804 2.00425 A17 2.11247 -0.00012 0.00000 -0.02006 -0.01978 2.09269 A18 2.09438 0.00047 0.00000 0.04503 0.04586 2.14023 A19 1.71429 -0.00007 0.00000 0.04616 0.04520 1.75949 A20 2.00019 -0.00025 0.00000 -0.02204 -0.02273 1.97745 A21 1.28264 0.00007 0.00000 -0.03094 -0.03074 1.25190 A22 2.05880 -0.00037 0.00000 -0.04743 -0.04924 2.00956 A23 2.11089 0.00037 0.00000 -0.00904 -0.00804 2.10285 A24 1.56840 0.00033 0.00000 0.07306 0.07402 1.64242 A25 2.12518 -0.00041 0.00000 0.00775 0.00735 2.13253 A26 1.50650 -0.00017 0.00000 -0.04469 -0.04375 1.46275 A27 1.97797 0.00007 0.00000 -0.00546 -0.00620 1.97177 A28 1.98667 -0.00015 0.00000 -0.02074 -0.02371 1.96296 A29 1.14408 0.00037 0.00000 -0.04908 -0.05405 1.09003 A30 1.08522 0.00026 0.00000 0.02567 0.02243 1.10765 A31 1.10930 0.00022 0.00000 -0.04826 -0.05308 1.05622 A32 1.13174 0.00021 0.00000 0.01314 0.01064 1.14239 D1 0.00281 -0.00007 0.00000 0.01536 0.01648 0.01929 D2 2.97341 -0.00023 0.00000 -0.00753 -0.00790 2.96551 D3 -2.95949 -0.00002 0.00000 0.01473 0.01654 -2.94296 D4 0.01111 -0.00018 0.00000 -0.00815 -0.00784 0.00327 D5 -2.98540 0.00014 0.00000 -0.00675 -0.00568 -2.99108 D6 -1.49103 0.00011 0.00000 -0.01452 -0.01256 -1.50359 D7 0.57322 0.00003 0.00000 0.01397 0.01515 0.58837 D8 -0.02643 0.00009 0.00000 -0.00565 -0.00533 -0.03176 D9 1.46795 0.00006 0.00000 -0.01342 -0.01222 1.45572 D10 -2.75099 -0.00002 0.00000 0.01506 0.01549 -2.73549 D11 2.97210 -0.00002 0.00000 -0.01577 -0.01811 2.95400 D12 -0.57182 -0.00012 0.00000 -0.03719 -0.03758 -0.60941 D13 1.48403 -0.00024 0.00000 -0.00514 -0.00673 1.47729 D14 0.00462 0.00012 0.00000 0.00711 0.00623 0.01085 D15 2.74388 0.00001 0.00000 -0.01430 -0.01324 2.73063 D16 -1.48346 -0.00010 0.00000 0.01775 0.01761 -1.46585 D17 1.73425 0.00026 0.00000 0.04193 0.03758 1.77183 D18 -1.77936 0.00002 0.00000 0.01433 0.01049 -1.76887 D19 -1.94528 0.00008 0.00000 -0.11341 -0.11491 -2.06019 D20 2.22334 0.00023 0.00000 -0.12376 -0.12503 2.09832 D21 -0.00297 -0.00003 0.00000 0.08832 0.08819 0.08523 D22 -2.71324 -0.00024 0.00000 0.08555 0.08456 -2.62868 D23 1.31704 0.00001 0.00000 0.07927 0.07764 1.39469 D24 -1.32016 -0.00050 0.00000 0.05601 0.05575 -1.26442 D25 2.25275 -0.00070 0.00000 0.05323 0.05211 2.30486 D26 -0.00015 -0.00046 0.00000 0.04696 0.04519 0.04504 D27 2.72991 -0.00005 0.00000 0.05647 0.05729 2.78719 D28 0.01963 -0.00025 0.00000 0.05369 0.05366 0.07329 D29 -2.23327 -0.00001 0.00000 0.04742 0.04674 -2.18653 D30 -2.02543 -0.00039 0.00000 -0.14963 -0.15102 -2.17645 D31 2.16658 -0.00028 0.00000 -0.17785 -0.17589 1.99068 D32 1.96975 -0.00004 0.00000 0.01243 0.00997 1.97972 D33 -1.55507 -0.00010 0.00000 -0.01786 -0.01892 -1.57399 D34 -1.98105 0.00011 0.00000 0.00696 0.00801 -1.97304 D35 1.56551 -0.00010 0.00000 0.00523 0.00528 1.57079 D36 0.10575 0.00009 0.00000 0.07209 0.07012 0.17587 D37 2.04806 0.00010 0.00000 -0.09183 -0.09214 1.95592 D38 -2.14015 -0.00001 0.00000 -0.12457 -0.12541 -2.26556 D39 -0.22853 -0.00022 0.00000 -0.15786 -0.15609 -0.38462 D40 1.96237 -0.00057 0.00000 -0.11361 -0.11438 1.84799 D41 -2.20850 -0.00022 0.00000 -0.12641 -0.12789 -2.33640 D42 -0.22031 -0.00024 0.00000 -0.15534 -0.15549 -0.37581 D43 -1.74503 0.00004 0.00000 -0.01581 -0.01515 -1.76018 D44 1.78455 -0.00013 0.00000 0.00456 0.00497 1.78952 D45 0.09953 0.00011 0.00000 0.07075 0.07058 0.17011 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.212417 0.001800 NO RMS Displacement 0.064877 0.001200 NO Predicted change in Energy=-4.956211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.582284 -0.455231 0.346077 2 6 0 4.986812 -0.387459 0.418259 3 6 0 5.604519 0.842529 0.444728 4 6 0 4.777319 1.627476 2.204143 5 6 0 3.397923 1.658501 2.075634 6 6 0 2.825651 0.700669 0.278942 7 1 0 3.098541 -1.416933 0.514525 8 1 0 5.549153 -1.294578 0.636436 9 1 0 6.657323 0.940892 0.670838 10 1 0 5.375111 2.517699 2.066086 11 1 0 2.905739 2.568703 1.754944 12 1 0 1.747263 0.656855 0.363448 13 1 0 5.164061 1.648917 -0.128596 14 1 0 2.742013 0.984537 2.624062 15 1 0 5.235150 0.862602 2.821963 16 1 0 3.174113 1.589955 -0.233886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408014 0.000000 3 C 2.404860 1.376638 0.000000 4 C 3.036146 2.700599 2.096650 0.000000 5 C 2.737374 3.075291 2.862644 1.385717 0.000000 6 C 1.383151 2.423644 2.787421 2.893852 2.114956 7 H 1.089611 2.152824 3.374902 3.865427 3.461933 8 H 2.158098 1.089355 2.146403 3.404678 3.926800 9 H 3.392712 2.149167 1.081294 2.521277 3.621064 10 H 3.874400 3.362448 2.342568 1.081162 2.155826 11 H 3.403938 3.854411 3.461178 2.142544 1.083307 12 H 2.145772 3.404155 3.862577 3.675799 2.580611 13 H 2.674840 2.115962 1.083035 2.364677 2.824529 14 H 2.822801 3.433230 3.600501 2.175356 1.088677 15 H 3.255559 2.720684 2.405844 1.084594 2.136789 16 H 2.164659 2.760677 2.631737 2.918161 2.321352 6 7 8 9 10 6 C 0.000000 7 H 2.148070 0.000000 8 H 3.395037 2.456691 0.000000 9 H 3.859145 4.271850 2.495306 0.000000 10 H 3.604890 4.803274 4.075248 2.465179 0.000000 11 H 2.382131 4.178648 4.812861 4.230772 2.489419 12 H 1.082581 2.479793 4.282170 4.927865 4.418484 13 H 2.556056 3.752254 3.065572 1.835817 2.369800 14 H 2.363719 3.216258 4.126143 4.375688 3.097601 15 H 3.506974 3.884024 3.086835 2.579932 1.824908 16 H 1.084089 3.099549 3.836510 3.656851 3.315867 11 12 13 14 15 11 H 0.000000 12 H 2.633152 0.000000 13 H 3.081192 3.591768 0.000000 14 H 1.814319 2.491441 3.726237 0.000000 15 H 3.078224 4.272234 3.054365 2.503950 0.000000 16 H 2.232804 1.806484 1.993603 2.953153 3.757011 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 1.257945 0.696946 -0.304820 2 6 0 1.268301 -0.710617 -0.270729 3 6 0 0.374730 -1.374532 0.539135 4 6 0 -1.432217 -0.710547 -0.291532 5 6 0 -1.477923 0.672430 -0.217405 6 6 0 0.375139 1.412341 0.483831 7 1 0 1.832561 1.202761 -1.080203 8 1 0 1.850189 -1.253002 -1.014987 9 1 0 0.234011 -2.444185 0.466769 10 1 0 -1.964244 -1.329577 0.417454 11 1 0 -1.989504 1.152403 0.608105 12 1 0 0.269286 2.482351 0.357918 13 1 0 0.110742 -0.923417 1.487698 14 1 0 -1.381854 1.310727 -1.094085 15 1 0 -1.227240 -1.183846 -1.245638 16 1 0 0.070212 1.069657 1.466091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478834 3.8611047 2.4734043 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 144.2393099246 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.004444 -0.000975 0.013120 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113813835955 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0054 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 -0.000842376 -0.000590598 -0.000138612 2 6 -0.003227970 -0.008453273 0.002952329 3 6 0.002420689 0.004800141 0.003735189 4 6 -0.001890312 -0.004514697 -0.002560374 5 6 -0.003532308 -0.000573722 -0.003426009 6 6 -0.001563535 -0.000335789 0.002412459 7 1 -0.000147579 0.000112777 -0.000490527 8 1 -0.000417241 -0.000283560 -0.000375153 9 1 0.000066061 0.000700930 -0.001931229 10 1 -0.000106498 0.000455843 0.000007787 11 1 -0.000598232 0.000582668 0.000797325 12 1 0.000225945 0.000326050 0.000781925 13 1 0.003054676 0.005972626 0.000213745 14 1 0.004430019 0.000786177 -0.001166237 15 1 0.001371516 0.000991936 0.000118287 16 1 0.000757146 0.000022492 -0.000930904 ------------------------------------------------------------------- Cartesian Forces: Max 0.008453273 RMS 0.002398546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009707834 RMS 0.001469021 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07571 -0.00026 0.00838 0.01030 0.01467 Eigenvalues --- 0.01637 0.01824 0.02033 0.02145 0.02290 Eigenvalues --- 0.02546 0.02903 0.03022 0.03521 0.04022 Eigenvalues --- 0.04354 0.04872 0.05558 0.05968 0.06627 Eigenvalues --- 0.06870 0.07326 0.07800 0.08935 0.10577 Eigenvalues --- 0.10751 0.11341 0.13457 0.16425 0.18556 Eigenvalues --- 0.22884 0.24131 0.26081 0.27297 0.27464 Eigenvalues --- 0.27656 0.27946 0.28481 0.44963 0.51490 Eigenvalues --- 0.54781 0.66555 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A22 A30 1 -0.25461 -0.24557 0.23902 -0.22558 0.22435 D22 A29 A31 R8 D29 1 -0.21514 0.21476 0.20716 0.19388 0.19255 RFO step: Lambda0=1.293668043D-04 Lambda=-1.93852727D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.07954766 RMS(Int)= 0.00491600 Iteration 2 RMS(Cart)= 0.00551314 RMS(Int)= 0.00164388 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00164386 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66076 0.00086 0.00000 0.00756 0.00822 2.66898 R2 2.61378 0.00040 0.00000 -0.00908 -0.00793 2.60584 R3 2.05907 -0.00011 0.00000 0.00056 0.00056 2.05963 R4 2.60147 0.00971 0.00000 0.01715 0.01672 2.61819 R5 2.05858 -0.00005 0.00000 -0.00155 -0.00155 2.05704 R6 2.04335 -0.00028 0.00000 0.00084 0.00084 2.04419 R7 2.04664 0.00249 0.00000 0.01967 0.01759 2.06423 R8 4.54639 -0.00178 0.00000 0.09290 0.09300 4.63938 R9 2.61863 0.00055 0.00000 -0.01294 -0.01391 2.60472 R10 2.04310 0.00032 0.00000 0.00418 0.00418 2.04728 R11 4.46859 -0.00145 0.00000 0.01555 0.01577 4.48436 R12 2.04959 0.00039 0.00000 0.01087 0.01047 2.06006 R13 2.04715 0.00053 0.00000 -0.00080 -0.00080 2.04635 R14 2.05730 -0.00207 0.00000 -0.01980 -0.01943 2.03787 R15 4.38672 -0.00047 0.00000 -0.04438 -0.04625 4.34047 R16 2.04578 -0.00018 0.00000 0.00023 0.00023 2.04601 R17 4.46678 -0.00265 0.00000 -0.06613 -0.06584 4.40094 R18 2.04863 0.00151 0.00000 0.00706 0.00812 2.05675 R19 5.77191 0.00037 0.00000 0.10939 0.11048 5.88239 A1 2.10359 0.00061 0.00000 0.01070 0.01016 2.11375 A2 2.06851 -0.00028 0.00000 -0.00461 -0.00466 2.06385 A3 2.09698 -0.00038 0.00000 -0.00460 -0.00426 2.09272 A4 2.08471 -0.00014 0.00000 0.01777 0.01541 2.10012 A5 2.07730 -0.00042 0.00000 -0.00778 -0.00676 2.07054 A6 2.10427 0.00055 0.00000 -0.00865 -0.00755 2.09672 A7 2.12020 0.00043 0.00000 -0.00806 -0.00505 2.11515 A8 2.06302 0.00282 0.00000 0.08359 0.08193 2.14494 A9 1.52835 -0.00148 0.00000 -0.09754 -0.09608 1.43227 A10 2.02521 -0.00306 0.00000 -0.07935 -0.07976 1.94545 A11 1.51287 0.00093 0.00000 0.10068 0.10132 1.61419 A12 2.11778 0.00035 0.00000 0.00652 0.00729 2.12507 A13 1.64197 0.00138 0.00000 -0.02957 -0.03351 1.60846 A14 2.08152 0.00024 0.00000 0.00763 0.00712 2.08864 A15 1.34502 -0.00186 0.00000 0.00223 0.00355 1.34857 A16 2.00425 -0.00093 0.00000 -0.02866 -0.02874 1.97551 A17 2.09269 0.00092 0.00000 0.01498 0.01472 2.10742 A18 2.14023 -0.00195 0.00000 -0.03361 -0.03080 2.10943 A19 1.75949 0.00129 0.00000 0.08210 0.07746 1.83695 A20 1.97745 0.00041 0.00000 0.01913 0.01752 1.99498 A21 1.25190 0.00049 0.00000 -0.03344 -0.03120 1.22071 A22 2.00956 0.00036 0.00000 -0.04789 -0.04714 1.96243 A23 2.10285 -0.00052 0.00000 0.00143 0.00138 2.10423 A24 1.64242 -0.00105 0.00000 0.05089 0.04821 1.69063 A25 2.13253 0.00082 0.00000 0.00893 0.01080 2.14333 A26 1.46275 0.00050 0.00000 -0.05070 -0.04883 1.41392 A27 1.97177 -0.00014 0.00000 0.00495 0.00275 1.97452 A28 1.96296 0.00007 0.00000 -0.04514 -0.04575 1.91720 A29 1.09003 -0.00078 0.00000 -0.01650 -0.01878 1.07126 A30 1.10765 0.00043 0.00000 0.03034 0.02625 1.13390 A31 1.05622 -0.00063 0.00000 -0.05005 -0.05235 1.00387 A32 1.14239 -0.00057 0.00000 0.02067 0.01710 1.15949 D1 0.01929 0.00020 0.00000 0.02272 0.02288 0.04217 D2 2.96551 0.00021 0.00000 0.02936 0.02843 2.99394 D3 -2.94296 0.00058 0.00000 0.01382 0.01541 -2.92755 D4 0.00327 0.00059 0.00000 0.02047 0.02096 0.02423 D5 -2.99108 0.00119 0.00000 0.03530 0.03761 -2.95347 D6 -1.50359 0.00115 0.00000 0.00625 0.00905 -1.49455 D7 0.58837 0.00080 0.00000 -0.00774 -0.00638 0.58200 D8 -0.03176 0.00082 0.00000 0.04437 0.04520 0.01344 D9 1.45572 0.00078 0.00000 0.01532 0.01663 1.47236 D10 -2.73549 0.00043 0.00000 0.00133 0.00121 -2.73428 D11 2.95400 0.00007 0.00000 0.03974 0.03866 2.99265 D12 -0.60941 -0.00014 0.00000 0.01140 0.01185 -0.59756 D13 1.47729 -0.00006 0.00000 -0.01919 -0.02223 1.45506 D14 0.01085 0.00017 0.00000 0.03282 0.03288 0.04373 D15 2.73063 -0.00003 0.00000 0.00448 0.00607 2.73670 D16 -1.46585 0.00004 0.00000 -0.02610 -0.02801 -1.49386 D17 1.77183 -0.00175 0.00000 -0.05228 -0.05359 1.71824 D18 -1.76887 -0.00120 0.00000 -0.06465 -0.06457 -1.83344 D19 -2.06019 0.00144 0.00000 -0.08088 -0.08000 -2.14019 D20 2.09832 0.00095 0.00000 -0.07335 -0.06983 2.02849 D21 0.08523 -0.00038 0.00000 0.11787 0.11794 0.20316 D22 -2.62868 0.00122 0.00000 0.11166 0.10963 -2.51905 D23 1.39469 0.00093 0.00000 0.12460 0.12507 1.51976 D24 -1.26442 0.00099 0.00000 0.13366 0.13511 -1.12931 D25 2.30486 0.00258 0.00000 0.12745 0.12680 2.43166 D26 0.04504 0.00230 0.00000 0.14039 0.14224 0.18728 D27 2.78719 -0.00152 0.00000 0.07290 0.07459 2.86179 D28 0.07329 0.00007 0.00000 0.06669 0.06629 0.13958 D29 -2.18653 -0.00021 0.00000 0.07963 0.08173 -2.10480 D30 -2.17645 0.00209 0.00000 -0.05837 -0.05576 -2.23220 D31 1.99068 0.00194 0.00000 -0.07161 -0.07083 1.91985 D32 1.97972 0.00127 0.00000 0.03671 0.03401 2.01373 D33 -1.57399 0.00048 0.00000 0.00244 0.00209 -1.57189 D34 -1.97304 -0.00073 0.00000 0.01650 0.01961 -1.95343 D35 1.57079 0.00060 0.00000 0.01054 0.01148 1.58227 D36 0.17587 -0.00026 0.00000 0.05864 0.05811 0.23398 D37 1.95592 -0.00029 0.00000 -0.13850 -0.13920 1.81672 D38 -2.26556 0.00035 0.00000 -0.14641 -0.14696 -2.41252 D39 -0.38462 0.00093 0.00000 -0.12849 -0.12793 -0.51255 D40 1.84799 0.00133 0.00000 -0.10509 -0.10542 1.74257 D41 -2.33640 0.00090 0.00000 -0.10891 -0.11041 -2.44681 D42 -0.37581 0.00096 0.00000 -0.12634 -0.12576 -0.50157 D43 -1.76018 0.00033 0.00000 0.01805 0.02044 -1.73973 D44 1.78952 0.00007 0.00000 -0.02116 -0.02011 1.76942 D45 0.17011 -0.00049 0.00000 0.05607 0.05493 0.22504 Item Value Threshold Converged? Maximum Force 0.009708 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.249956 0.001800 NO RMS Displacement 0.080011 0.001200 NO Predicted change in Energy=-9.361018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.590147 -0.462672 0.377821 2 6 0 4.997815 -0.355564 0.419935 3 6 0 5.604772 0.889879 0.427062 4 6 0 4.760774 1.550008 2.213947 5 6 0 3.404195 1.703501 2.024203 6 6 0 2.792494 0.658984 0.293285 7 1 0 3.140606 -1.435359 0.577047 8 1 0 5.583053 -1.249860 0.626441 9 1 0 6.668157 0.993865 0.596054 10 1 0 5.441371 2.391826 2.171175 11 1 0 3.000132 2.633313 1.643655 12 1 0 1.721725 0.585081 0.435542 13 1 0 5.199241 1.750567 -0.109575 14 1 0 2.697171 1.105575 2.576953 15 1 0 5.130085 0.730331 2.830500 16 1 0 3.091235 1.555662 -0.246444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412364 0.000000 3 C 2.427042 1.385488 0.000000 4 C 2.965233 2.627902 2.083521 0.000000 5 C 2.727171 3.058276 2.838201 1.378358 0.000000 6 C 1.378953 2.430800 2.824911 2.890847 2.112173 7 H 1.089907 2.154034 3.391363 3.770517 3.466437 8 H 2.157116 1.088537 2.149117 3.321984 3.927277 9 H 3.412223 2.154534 1.081738 2.562222 3.632718 10 H 3.845947 3.288121 2.307482 1.083374 2.155337 11 H 3.396407 3.797580 3.362114 2.144445 1.082882 12 H 2.142924 3.408493 3.895001 3.650976 2.570100 13 H 2.779418 2.180995 1.092346 2.373022 2.788802 14 H 2.844818 3.475718 3.622527 2.141904 1.078393 15 H 3.132140 2.647166 2.455055 1.090137 2.139129 16 H 2.170782 2.780628 2.686028 2.973368 2.296876 6 7 8 9 10 6 C 0.000000 7 H 2.141956 0.000000 8 H 3.397337 2.449979 0.000000 9 H 3.901869 4.283118 2.492523 0.000000 10 H 3.680457 4.741530 3.958302 2.437274 0.000000 11 H 2.400955 4.208500 4.773388 4.152068 2.509232 12 H 1.082703 2.472939 4.279405 4.965889 4.484698 13 H 2.673253 3.854808 3.113132 1.796726 2.381525 14 H 2.328877 3.263833 4.204865 4.439051 3.057734 15 H 3.450635 3.704900 2.997368 2.725411 1.814435 16 H 1.088386 3.102705 3.852536 3.717497 3.473786 11 12 13 14 15 11 H 0.000000 12 H 2.699836 0.000000 13 H 2.947734 3.707914 0.000000 14 H 1.815713 2.409989 3.727439 0.000000 15 H 3.092999 4.168194 3.112829 2.474705 0.000000 16 H 2.177638 1.811820 2.121416 2.886076 3.782283 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 1.220087 0.730301 -0.318984 2 6 0 1.269160 -0.679564 -0.250808 3 6 0 0.393916 -1.371134 0.570931 4 6 0 -1.355510 -0.738231 -0.367152 5 6 0 -1.499563 0.615622 -0.152204 6 6 0 0.340785 1.451146 0.461222 7 1 0 1.773676 1.227855 -1.115147 8 1 0 1.874426 -1.216272 -0.979170 9 1 0 0.324711 -2.450015 0.533753 10 1 0 -1.886103 -1.470033 0.230038 11 1 0 -1.998593 0.985311 0.734888 12 1 0 0.184811 2.507539 0.282474 13 1 0 0.047947 -0.981214 1.530873 14 1 0 -1.486138 1.311076 -0.976276 15 1 0 -1.096267 -1.102171 -1.361506 16 1 0 0.048283 1.139086 1.462045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780417 3.9420664 2.5013708 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 144.3276563240 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.002454 0.002579 -0.015891 Ang= -1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114581036705 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 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 0.006422050 -0.003116096 -0.001630648 2 6 -0.005000445 0.001582547 -0.001941404 3 6 -0.002416842 0.001743133 0.003379787 4 6 0.012004981 0.000045183 -0.000093826 5 6 -0.008266189 -0.000285757 -0.003905475 6 6 -0.000361824 0.006417759 0.003245604 7 1 0.000184441 -0.000052383 -0.000252516 8 1 0.000026885 -0.000020221 -0.000294682 9 1 0.000367539 -0.001303141 0.001052741 10 1 -0.000414330 0.000639247 -0.000872258 11 1 -0.000149518 0.000863590 0.001630690 12 1 -0.000004999 0.000124611 -0.000673855 13 1 -0.000714332 -0.003825223 0.001927945 14 1 -0.001738551 -0.001750993 0.001150470 15 1 -0.000095131 0.001739334 -0.001700126 16 1 0.000156266 -0.002801589 -0.001022444 ------------------------------------------------------------------- Cartesian Forces: Max 0.012004981 RMS 0.003008054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008723606 RMS 0.001390961 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07483 0.00079 0.00853 0.01030 0.01468 Eigenvalues --- 0.01634 0.01806 0.02093 0.02160 0.02293 Eigenvalues --- 0.02565 0.02906 0.03083 0.03546 0.03959 Eigenvalues --- 0.04440 0.04944 0.05598 0.06074 0.06640 Eigenvalues --- 0.06956 0.07350 0.07822 0.08852 0.10601 Eigenvalues --- 0.10781 0.11295 0.13408 0.16107 0.18636 Eigenvalues --- 0.22909 0.23961 0.26091 0.27285 0.27475 Eigenvalues --- 0.27659 0.27945 0.28448 0.45077 0.51629 Eigenvalues --- 0.54948 0.66436 Eigenvectors required to have negative eigenvalues: D25 A28 A32 D22 A30 1 -0.27590 -0.23779 0.23517 -0.23354 0.22037 A29 A22 A31 D7 D10 1 0.21893 -0.21855 0.21692 -0.19140 -0.19058 RFO step: Lambda0=3.133219809D-04 Lambda=-2.63411299D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.08357439 RMS(Int)= 0.00511712 Iteration 2 RMS(Cart)= 0.00653390 RMS(Int)= 0.00180896 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00180894 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66898 -0.00490 0.00000 -0.00093 -0.00066 2.66832 R2 2.60584 0.00313 0.00000 0.00110 0.00132 2.60716 R3 2.05963 -0.00008 0.00000 -0.00044 -0.00044 2.05919 R4 2.61819 -0.00105 0.00000 -0.00452 -0.00445 2.61374 R5 2.05704 -0.00002 0.00000 0.00089 0.00089 2.05793 R6 2.04419 0.00040 0.00000 0.00003 0.00003 2.04422 R7 2.06423 -0.00142 0.00000 -0.00577 -0.00555 2.05869 R8 4.63938 -0.00135 0.00000 -0.09808 -0.09628 4.54310 R9 2.60472 0.00872 0.00000 0.00317 0.00288 2.60760 R10 2.04728 0.00027 0.00000 -0.00071 -0.00071 2.04657 R11 4.48436 -0.00190 0.00000 -0.04329 -0.04321 4.44115 R12 2.06006 -0.00069 0.00000 -0.00893 -0.00836 2.05170 R13 2.04635 0.00022 0.00000 -0.00033 -0.00033 2.04602 R14 2.03787 0.00173 0.00000 0.00387 0.00413 2.04200 R15 4.34047 -0.00067 0.00000 0.04446 0.04321 4.38368 R16 2.04601 -0.00009 0.00000 -0.00097 -0.00097 2.04504 R17 4.40094 0.00071 0.00000 0.06515 0.06588 4.46682 R18 2.05675 -0.00228 0.00000 -0.00072 -0.00052 2.05623 R19 5.88239 -0.00144 0.00000 -0.14291 -0.14459 5.73781 A1 2.11375 -0.00008 0.00000 -0.00228 -0.00397 2.10978 A2 2.06385 -0.00016 0.00000 0.00039 0.00091 2.06475 A3 2.09272 0.00024 0.00000 0.00171 0.00258 2.09530 A4 2.10012 0.00136 0.00000 0.00570 0.00373 2.10385 A5 2.07054 -0.00067 0.00000 -0.00330 -0.00267 2.06787 A6 2.09672 -0.00065 0.00000 -0.00086 0.00014 2.09685 A7 2.11515 -0.00041 0.00000 -0.00477 -0.00310 2.11205 A8 2.14494 -0.00229 0.00000 -0.00950 -0.00951 2.13543 A9 1.43227 0.00188 0.00000 0.08885 0.08862 1.52088 A10 1.94545 0.00206 0.00000 0.01905 0.01781 1.96327 A11 1.61419 -0.00126 0.00000 -0.07751 -0.07636 1.53783 A12 2.12507 -0.00008 0.00000 -0.00899 -0.00852 2.11655 A13 1.60846 -0.00095 0.00000 0.07776 0.07414 1.68260 A14 2.08864 -0.00092 0.00000 0.00944 0.01052 2.09916 A15 1.34857 0.00069 0.00000 -0.04446 -0.04256 1.30601 A16 1.97551 0.00096 0.00000 0.01012 0.00919 1.98470 A17 2.10742 -0.00058 0.00000 0.00281 0.00288 2.11030 A18 2.10943 0.00074 0.00000 -0.01006 -0.00741 2.10202 A19 1.83695 -0.00111 0.00000 -0.06834 -0.07241 1.76454 A20 1.99498 -0.00016 0.00000 0.00271 0.00090 1.99588 A21 1.22071 0.00046 0.00000 0.03507 0.03735 1.25806 A22 1.96243 0.00045 0.00000 0.05830 0.05763 2.02006 A23 2.10423 0.00050 0.00000 0.00320 0.00408 2.10832 A24 1.69063 0.00086 0.00000 -0.07156 -0.07366 1.61697 A25 2.14333 -0.00119 0.00000 -0.01360 -0.01208 2.13125 A26 1.41392 -0.00032 0.00000 0.05223 0.05440 1.46832 A27 1.97452 0.00006 0.00000 0.00548 0.00348 1.97800 A28 1.91720 0.00130 0.00000 0.04567 0.04342 1.96062 A29 1.07126 -0.00051 0.00000 0.03945 0.03623 1.10749 A30 1.13390 -0.00118 0.00000 -0.01900 -0.02448 1.10942 A31 1.00387 -0.00077 0.00000 0.06355 0.05947 1.06333 A32 1.15949 -0.00045 0.00000 -0.00970 -0.01433 1.14516 D1 0.04217 -0.00010 0.00000 -0.02559 -0.02569 0.01648 D2 2.99394 0.00009 0.00000 -0.01657 -0.01844 2.97550 D3 -2.92755 -0.00012 0.00000 -0.02462 -0.02281 -2.95036 D4 0.02423 0.00007 0.00000 -0.01561 -0.01556 0.00867 D5 -2.95347 -0.00055 0.00000 -0.01923 -0.01655 -2.97001 D6 -1.49455 -0.00039 0.00000 0.00011 0.00353 -1.49102 D7 0.58200 0.00139 0.00000 -0.00527 -0.00368 0.57832 D8 0.01344 -0.00057 0.00000 -0.02035 -0.01965 -0.00622 D9 1.47236 -0.00041 0.00000 -0.00101 0.00042 1.47277 D10 -2.73428 0.00137 0.00000 -0.00639 -0.00679 -2.74107 D11 2.99265 0.00036 0.00000 -0.00990 -0.01225 2.98041 D12 -0.59756 -0.00090 0.00000 0.00789 0.00651 -0.59105 D13 1.45506 0.00063 0.00000 0.02656 0.02313 1.47819 D14 0.04373 0.00017 0.00000 -0.01880 -0.01932 0.02441 D15 2.73670 -0.00109 0.00000 -0.00101 -0.00056 2.73614 D16 -1.49386 0.00044 0.00000 0.01765 0.01606 -1.47780 D17 1.71824 0.00206 0.00000 0.02357 0.02042 1.73866 D18 -1.83344 0.00046 0.00000 0.03513 0.03359 -1.79984 D19 -2.14019 0.00032 0.00000 0.12046 0.12049 -2.01970 D20 2.02849 0.00062 0.00000 0.11766 0.11994 2.14843 D21 0.20316 -0.00080 0.00000 -0.12478 -0.12488 0.07829 D22 -2.51905 -0.00077 0.00000 -0.11271 -0.11507 -2.63412 D23 1.51976 -0.00094 0.00000 -0.12053 -0.12124 1.39851 D24 -1.12931 -0.00102 0.00000 -0.12209 -0.12091 -1.25022 D25 2.43166 -0.00100 0.00000 -0.11001 -0.11111 2.32056 D26 0.18728 -0.00116 0.00000 -0.11784 -0.11728 0.07000 D27 2.86179 -0.00065 0.00000 -0.09648 -0.09448 2.76731 D28 0.13958 -0.00063 0.00000 -0.08441 -0.08467 0.05490 D29 -2.10480 -0.00079 0.00000 -0.09224 -0.09085 -2.19566 D30 -2.23220 0.00039 0.00000 0.12080 0.12106 -2.11114 D31 1.91985 0.00031 0.00000 0.14464 0.14534 2.06520 D32 2.01373 -0.00113 0.00000 -0.01425 -0.01821 1.99552 D33 -1.57189 -0.00122 0.00000 0.00671 0.00531 -1.56659 D34 -1.95343 0.00019 0.00000 -0.02230 -0.01916 -1.97259 D35 1.58227 0.00032 0.00000 -0.01122 -0.01057 1.57170 D36 0.23398 -0.00032 0.00000 -0.07374 -0.07576 0.15822 D37 1.81672 0.00064 0.00000 0.14302 0.14200 1.95872 D38 -2.41252 0.00037 0.00000 0.16851 0.16721 -2.24530 D39 -0.51255 0.00023 0.00000 0.16818 0.16934 -0.34322 D40 1.74257 -0.00027 0.00000 0.13262 0.13135 1.87391 D41 -2.44681 0.00012 0.00000 0.14645 0.14411 -2.30270 D42 -0.50157 0.00005 0.00000 0.16800 0.16831 -0.33325 D43 -1.73973 -0.00136 0.00000 -0.00556 -0.00299 -1.74272 D44 1.76942 0.00033 0.00000 0.00755 0.00856 1.77797 D45 0.22504 0.00013 0.00000 -0.07311 -0.07466 0.15038 Item Value Threshold Converged? Maximum Force 0.008724 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.272558 0.001800 NO RMS Displacement 0.082997 0.001200 NO Predicted change in Energy=-1.697773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.570182 -0.452884 0.351421 2 6 0 4.978441 -0.382898 0.426876 3 6 0 5.621443 0.841576 0.443358 4 6 0 4.764023 1.627073 2.195342 5 6 0 3.390481 1.655831 2.066378 6 6 0 2.807363 0.694032 0.273154 7 1 0 3.090891 -1.416412 0.522551 8 1 0 5.532758 -1.294592 0.644797 9 1 0 6.681161 0.911874 0.648904 10 1 0 5.360125 2.521169 2.060672 11 1 0 2.879734 2.558736 1.756284 12 1 0 1.730744 0.651384 0.374161 13 1 0 5.244946 1.705131 -0.103758 14 1 0 2.773945 0.963282 2.621272 15 1 0 5.239784 0.874562 2.816748 16 1 0 3.156952 1.587268 -0.240560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412014 0.000000 3 C 2.427292 1.383134 0.000000 4 C 3.025148 2.685783 2.102765 0.000000 5 C 2.723977 3.060392 2.876525 1.379883 0.000000 6 C 1.379650 2.428372 2.823081 2.897221 2.116776 7 H 1.089675 2.154101 3.392414 3.854919 3.451352 8 H 2.155515 1.089010 2.147477 3.395772 3.913469 9 H 3.410168 2.150578 1.081755 2.564839 3.659410 10 H 3.869163 3.353890 2.346278 1.082997 2.151358 11 H 3.394144 3.850339 3.491329 2.147397 1.082709 12 H 2.145567 3.408820 3.895960 3.670075 2.574343 13 H 2.769305 2.170821 1.089409 2.350157 2.854990 14 H 2.791370 3.389304 3.586972 2.140665 1.080578 15 H 3.259987 2.713115 2.404107 1.085711 2.143212 16 H 2.164121 2.764931 2.664116 2.918540 2.319742 6 7 8 9 10 6 C 0.000000 7 H 2.143958 0.000000 8 H 3.394189 2.447958 0.000000 9 H 3.898071 4.280995 2.487435 0.000000 10 H 3.612513 4.797894 4.073639 2.515563 0.000000 11 H 2.383702 4.167551 4.808542 4.288274 2.499281 12 H 1.082188 2.479475 4.279647 4.964874 4.417333 13 H 2.665746 3.843989 3.105078 1.805124 2.316018 14 H 2.363741 3.188735 4.076211 4.377125 3.070768 15 H 3.524079 3.889684 3.083575 2.603557 1.815888 16 H 1.088111 3.099805 3.838414 3.696938 3.319911 11 12 13 14 15 11 H 0.000000 12 H 2.620770 0.000000 13 H 3.127719 3.699785 0.000000 14 H 1.817931 2.497010 3.752597 0.000000 15 H 3.087210 4.281285 3.036318 2.475166 0.000000 16 H 2.237853 1.813238 2.095788 2.954004 3.767396 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 1.254094 0.701882 -0.299830 2 6 0 1.256828 -0.709896 -0.274149 3 6 0 0.370981 -1.399901 0.533457 4 6 0 -1.428836 -0.695752 -0.295067 5 6 0 -1.468474 0.681218 -0.214704 6 6 0 0.384002 1.422841 0.491745 7 1 0 1.832933 1.205645 -1.073497 8 1 0 1.842930 -1.241755 -1.022181 9 1 0 0.262608 -2.473138 0.452137 10 1 0 -1.970461 -1.315742 0.408593 11 1 0 -1.984524 1.176294 0.598224 12 1 0 0.270108 2.490867 0.359534 13 1 0 0.049344 -1.020900 1.502849 14 1 0 -1.354673 1.284942 -1.103644 15 1 0 -1.232021 -1.183135 -1.245061 16 1 0 0.072192 1.074569 1.474327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3878587 3.8869877 2.4669015 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 144.0908568653 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.000596 -0.001765 0.017645 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113132504881 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 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 0.002509919 -0.000595139 -0.000542809 2 6 -0.001657915 0.002367651 -0.000743723 3 6 -0.001552107 0.000069666 0.000802544 4 6 0.005263002 0.000335124 -0.000099401 5 6 -0.003106556 -0.000103338 -0.001213076 6 6 0.000501466 0.002423378 0.000876315 7 1 0.000063879 -0.000037123 -0.000072057 8 1 0.000029687 0.000009413 -0.000068104 9 1 0.000145321 -0.000571562 0.000485754 10 1 -0.000206716 0.000188773 -0.000660950 11 1 -0.000079172 0.000198404 0.000499873 12 1 0.000118327 0.000199499 -0.000072254 13 1 -0.000422328 -0.002190363 0.001148381 14 1 -0.001250483 -0.001138508 0.000224045 15 1 -0.000115435 0.000505601 -0.000548234 16 1 -0.000240890 -0.001661476 -0.000016305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005263002 RMS 0.001281467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003703140 RMS 0.000666864 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07346 0.00283 0.00868 0.01032 0.01470 Eigenvalues --- 0.01649 0.01780 0.02039 0.02201 0.02295 Eigenvalues --- 0.02545 0.02924 0.03127 0.03555 0.04006 Eigenvalues --- 0.04538 0.05022 0.05594 0.06317 0.06670 Eigenvalues --- 0.07105 0.07373 0.07995 0.08955 0.10616 Eigenvalues --- 0.10791 0.11428 0.13449 0.16546 0.18786 Eigenvalues --- 0.23034 0.24177 0.26123 0.27321 0.27482 Eigenvalues --- 0.27667 0.27946 0.28495 0.45207 0.51840 Eigenvalues --- 0.55490 0.66629 Eigenvectors required to have negative eigenvalues: D25 A28 A32 D22 A22 1 -0.27616 -0.24042 0.23919 -0.23408 -0.22903 A30 A29 A31 D10 D7 1 0.22527 0.21340 0.21229 -0.19043 -0.18919 RFO step: Lambda0=4.091151654D-05 Lambda=-5.20431391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04002549 RMS(Int)= 0.00120984 Iteration 2 RMS(Cart)= 0.00154360 RMS(Int)= 0.00041147 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00041147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66832 -0.00219 0.00000 -0.00220 -0.00209 2.66623 R2 2.60716 0.00039 0.00000 0.00055 0.00064 2.60780 R3 2.05919 -0.00001 0.00000 -0.00019 -0.00019 2.05900 R4 2.61374 -0.00205 0.00000 -0.00661 -0.00659 2.60715 R5 2.05793 -0.00001 0.00000 0.00118 0.00118 2.05911 R6 2.04422 0.00020 0.00000 0.00042 0.00042 2.04464 R7 2.05869 -0.00125 0.00000 -0.00746 -0.00750 2.05118 R8 4.54310 -0.00045 0.00000 -0.04385 -0.04348 4.49963 R9 2.60760 0.00370 0.00000 0.00434 0.00424 2.61184 R10 2.04657 0.00012 0.00000 0.00003 0.00003 2.04660 R11 4.44115 -0.00091 0.00000 -0.02999 -0.03015 4.41101 R12 2.05170 -0.00035 0.00000 -0.00362 -0.00360 2.04810 R13 2.04602 0.00006 0.00000 0.00012 0.00012 2.04615 R14 2.04200 0.00096 0.00000 0.00713 0.00711 2.04911 R15 4.38368 -0.00043 0.00000 0.01979 0.01946 4.40314 R16 2.04504 -0.00013 0.00000 -0.00031 -0.00031 2.04472 R17 4.46682 0.00021 0.00000 0.02444 0.02465 4.49147 R18 2.05623 -0.00162 0.00000 -0.00587 -0.00579 2.05044 R19 5.73781 -0.00053 0.00000 -0.07464 -0.07479 5.66302 A1 2.10978 -0.00012 0.00000 -0.00418 -0.00456 2.10522 A2 2.06475 0.00001 0.00000 0.00152 0.00163 2.06639 A3 2.09530 0.00013 0.00000 0.00220 0.00239 2.09769 A4 2.10385 0.00078 0.00000 0.00150 0.00103 2.10488 A5 2.06787 -0.00035 0.00000 -0.00142 -0.00127 2.06660 A6 2.09685 -0.00040 0.00000 0.00070 0.00094 2.09779 A7 2.11205 -0.00014 0.00000 -0.00063 -0.00024 2.11181 A8 2.13543 -0.00113 0.00000 -0.00994 -0.01004 2.12539 A9 1.52088 0.00064 0.00000 0.04132 0.04119 1.56207 A10 1.96327 0.00101 0.00000 0.01341 0.01320 1.97647 A11 1.53783 -0.00056 0.00000 -0.03333 -0.03292 1.50491 A12 2.11655 -0.00013 0.00000 -0.00838 -0.00826 2.10829 A13 1.68260 -0.00061 0.00000 0.03175 0.03077 1.71337 A14 2.09916 -0.00038 0.00000 0.00346 0.00367 2.10283 A15 1.30601 0.00028 0.00000 -0.02598 -0.02545 1.28056 A16 1.98470 0.00054 0.00000 0.01271 0.01244 1.99714 A17 2.11030 -0.00027 0.00000 -0.00060 -0.00059 2.10971 A18 2.10202 0.00051 0.00000 0.00625 0.00682 2.10885 A19 1.76454 -0.00058 0.00000 -0.03883 -0.03970 1.72484 A20 1.99588 -0.00014 0.00000 -0.00327 -0.00365 1.99223 A21 1.25806 0.00014 0.00000 0.01470 0.01522 1.27327 A22 2.02006 0.00008 0.00000 0.02204 0.02193 2.04199 A23 2.10832 0.00041 0.00000 0.00308 0.00327 2.11159 A24 1.61697 0.00022 0.00000 -0.03536 -0.03591 1.58106 A25 2.13125 -0.00063 0.00000 -0.00526 -0.00493 2.12632 A26 1.46832 -0.00037 0.00000 0.02131 0.02179 1.49012 A27 1.97800 -0.00001 0.00000 0.00032 -0.00009 1.97791 A28 1.96062 0.00084 0.00000 0.02400 0.02363 1.98426 A29 1.10749 -0.00031 0.00000 0.01795 0.01724 1.12473 A30 1.10942 -0.00062 0.00000 -0.01317 -0.01429 1.09512 A31 1.06333 -0.00053 0.00000 0.02401 0.02302 1.08635 A32 1.14516 -0.00029 0.00000 -0.01081 -0.01179 1.13337 D1 0.01648 -0.00011 0.00000 -0.01299 -0.01307 0.00341 D2 2.97550 0.00007 0.00000 -0.00815 -0.00862 2.96688 D3 -2.95036 -0.00018 0.00000 -0.01025 -0.00988 -2.96023 D4 0.00867 -0.00001 0.00000 -0.00542 -0.00543 0.00324 D5 -2.97001 -0.00020 0.00000 -0.00529 -0.00463 -2.97465 D6 -1.49102 -0.00050 0.00000 -0.00152 -0.00079 -1.49181 D7 0.57832 0.00046 0.00000 0.00012 0.00051 0.57883 D8 -0.00622 -0.00014 0.00000 -0.00815 -0.00797 -0.01419 D9 1.47277 -0.00044 0.00000 -0.00438 -0.00413 1.46864 D10 -2.74107 0.00052 0.00000 -0.00274 -0.00283 -2.74391 D11 2.98041 0.00022 0.00000 -0.00317 -0.00367 2.97673 D12 -0.59105 -0.00027 0.00000 0.00805 0.00776 -0.58330 D13 1.47819 0.00048 0.00000 0.01074 0.00989 1.48808 D14 0.02441 0.00004 0.00000 -0.00787 -0.00797 0.01645 D15 2.73614 -0.00046 0.00000 0.00335 0.00346 2.73960 D16 -1.47780 0.00030 0.00000 0.00604 0.00559 -1.47221 D17 1.73866 0.00086 0.00000 0.00567 0.00513 1.74379 D18 -1.79984 0.00019 0.00000 0.01344 0.01325 -1.78659 D19 -2.01970 0.00010 0.00000 0.05742 0.05756 -1.96214 D20 2.14843 0.00024 0.00000 0.05828 0.05880 2.20723 D21 0.07829 -0.00034 0.00000 -0.06375 -0.06375 0.01454 D22 -2.63412 -0.00058 0.00000 -0.06946 -0.07000 -2.70412 D23 1.39851 -0.00052 0.00000 -0.06869 -0.06876 1.32975 D24 -1.25022 -0.00031 0.00000 -0.05261 -0.05230 -1.30253 D25 2.32056 -0.00055 0.00000 -0.05831 -0.05856 2.26200 D26 0.07000 -0.00049 0.00000 -0.05754 -0.05731 0.01269 D27 2.76731 -0.00011 0.00000 -0.04039 -0.03986 2.72744 D28 0.05490 -0.00035 0.00000 -0.04609 -0.04611 0.00879 D29 -2.19566 -0.00030 0.00000 -0.04532 -0.04487 -2.24053 D30 -2.11114 0.00000 0.00000 0.05331 0.05345 -2.05770 D31 2.06520 -0.00001 0.00000 0.06910 0.06943 2.13463 D32 1.99552 -0.00050 0.00000 -0.00930 -0.01018 1.98534 D33 -1.56659 -0.00043 0.00000 0.00742 0.00735 -1.55924 D34 -1.97259 0.00019 0.00000 -0.00543 -0.00454 -1.97713 D35 1.57170 0.00001 0.00000 -0.01121 -0.01090 1.56080 D36 0.15822 -0.00012 0.00000 -0.03552 -0.03567 0.12256 D37 1.95872 0.00027 0.00000 0.06872 0.06848 2.02720 D38 -2.24530 0.00015 0.00000 0.07887 0.07865 -2.16666 D39 -0.34322 0.00003 0.00000 0.07717 0.07729 -0.26593 D40 1.87391 -0.00039 0.00000 0.05818 0.05786 1.93178 D41 -2.30270 0.00001 0.00000 0.06438 0.06391 -2.23879 D42 -0.33325 -0.00009 0.00000 0.07478 0.07495 -0.25830 D43 -1.74272 -0.00046 0.00000 -0.00140 -0.00071 -1.74343 D44 1.77797 0.00005 0.00000 0.00293 0.00324 1.78121 D45 0.15038 0.00010 0.00000 -0.03314 -0.03345 0.11693 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.133460 0.001800 NO RMS Displacement 0.040055 0.001200 NO Predicted change in Energy=-2.659912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.562560 -0.444223 0.341893 2 6 0 4.969505 -0.391805 0.433641 3 6 0 5.627347 0.820749 0.453135 4 6 0 4.764977 1.658385 2.183817 5 6 0 3.386659 1.626374 2.086432 6 6 0 2.819409 0.716094 0.265967 7 1 0 3.068233 -1.402008 0.501453 8 1 0 5.509010 -1.311640 0.657559 9 1 0 6.684955 0.877425 0.674330 10 1 0 5.313171 2.572914 1.993977 11 1 0 2.828744 2.510824 1.805575 12 1 0 1.740877 0.693309 0.349755 13 1 0 5.258242 1.680206 -0.097570 14 1 0 2.807640 0.892658 2.636155 15 1 0 5.288894 0.942893 2.806890 16 1 0 3.192747 1.602981 -0.235409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410907 0.000000 3 C 2.424020 1.379646 0.000000 4 C 3.042935 2.703373 2.107267 0.000000 5 C 2.713251 3.051256 2.887451 1.382126 0.000000 6 C 1.379990 2.424555 2.816114 2.889861 2.112930 7 H 1.089574 2.154053 3.389992 3.882692 3.432878 8 H 2.154233 1.089633 2.145431 3.421125 3.895892 9 H 3.406849 2.147474 1.081977 2.564131 3.665204 10 H 3.859681 3.367835 2.354354 1.083013 2.148473 11 H 3.378336 3.858797 3.538026 2.149120 1.082775 12 H 2.147689 3.407131 3.889933 3.666107 2.568123 13 H 2.753482 2.158421 1.085440 2.334205 2.876732 14 H 2.760579 3.342839 3.566721 2.149911 1.084341 15 H 3.313688 2.741485 2.381099 1.083807 2.145857 16 H 2.158955 2.753846 2.648256 2.885764 2.330042 6 7 8 9 10 6 C 0.000000 7 H 2.145629 0.000000 8 H 3.391017 2.447432 0.000000 9 H 3.890403 4.278596 2.484981 0.000000 10 H 3.557056 4.802851 4.112678 2.549107 0.000000 11 H 2.364643 4.131385 4.807598 4.337981 2.492334 12 H 1.082022 2.485003 4.279414 4.958140 4.358631 13 H 2.647561 3.828187 3.095843 1.809916 2.274755 14 H 2.376785 3.144894 4.008887 4.345407 3.084369 15 H 3.550504 3.967989 3.122659 2.549723 1.821643 16 H 1.085047 3.096519 3.828509 3.680975 3.226009 11 12 13 14 15 11 H 0.000000 12 H 2.570258 0.000000 13 H 3.195990 3.680478 0.000000 14 H 1.819002 2.530880 3.754855 0.000000 15 H 3.084376 4.322988 2.996741 2.487628 0.000000 16 H 2.263248 1.810482 2.071530 2.983077 3.753016 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 1.251875 0.712321 -0.289721 2 6 0 1.260753 -0.698550 -0.284885 3 6 0 0.385819 -1.403641 0.515591 4 6 0 -1.442522 -0.701507 -0.262066 5 6 0 -1.460874 0.680430 -0.248443 6 6 0 0.370786 1.412426 0.508971 7 1 0 1.830553 1.231506 -1.053102 8 1 0 1.848381 -1.215840 -1.042780 9 1 0 0.279977 -2.475803 0.415897 10 1 0 -1.964695 -1.270490 0.497218 11 1 0 -1.986059 1.221555 0.528580 12 1 0 0.250134 2.482224 0.400591 13 1 0 0.070387 -1.030345 1.484783 14 1 0 -1.312454 1.247155 -1.160908 15 1 0 -1.270860 -1.239990 -1.186839 16 1 0 0.059615 1.041151 1.479876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996675 3.8824626 2.4663700 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 144.1357436848 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000459 -0.000348 -0.001793 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112879148757 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0054 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 0.000714879 -0.000509011 -0.000238717 2 6 -0.001022905 -0.001236195 -0.000398608 3 6 0.000376956 0.000892398 0.000861750 4 6 0.000873320 -0.000021568 -0.000489644 5 6 -0.001369131 -0.000592397 -0.000883298 6 6 -0.000346141 0.000389439 0.001071202 7 1 -0.000010434 0.000022672 -0.000105355 8 1 -0.000015288 0.000031945 -0.000024253 9 1 0.000057339 -0.000103941 0.000080278 10 1 0.000060999 0.000076293 0.000492607 11 1 -0.000001510 0.000251614 0.000485829 12 1 0.000034126 -0.000074811 -0.000012941 13 1 -0.000046692 0.000090883 -0.000213459 14 1 0.000537764 0.000339376 -0.000183524 15 1 0.000090215 0.000373808 0.000014365 16 1 0.000066504 0.000069497 -0.000456233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369131 RMS 0.000502520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274296 RMS 0.000223999 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07491 0.00246 0.00834 0.01021 0.01503 Eigenvalues --- 0.01654 0.01779 0.02067 0.02204 0.02286 Eigenvalues --- 0.02523 0.02884 0.03094 0.03458 0.04046 Eigenvalues --- 0.04536 0.05006 0.05558 0.06329 0.06616 Eigenvalues --- 0.07109 0.07388 0.08001 0.08978 0.10623 Eigenvalues --- 0.10780 0.11449 0.13452 0.16704 0.18756 Eigenvalues --- 0.23050 0.24216 0.26126 0.27332 0.27480 Eigenvalues --- 0.27668 0.27944 0.28502 0.45156 0.51837 Eigenvalues --- 0.55501 0.66584 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A22 A30 1 -0.26728 -0.24515 0.24281 -0.22647 0.22401 D22 A31 A29 D29 D10 1 -0.22112 0.21227 0.21146 0.19924 -0.19614 RFO step: Lambda0=9.003457570D-06 Lambda=-6.09668938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01211097 RMS(Int)= 0.00011917 Iteration 2 RMS(Cart)= 0.00013850 RMS(Int)= 0.00004077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66623 -0.00046 0.00000 0.00113 0.00113 2.66736 R2 2.60780 0.00059 0.00000 -0.00139 -0.00138 2.60642 R3 2.05900 -0.00003 0.00000 0.00014 0.00014 2.05913 R4 2.60715 0.00127 0.00000 0.00097 0.00095 2.60811 R5 2.05911 -0.00004 0.00000 -0.00019 -0.00019 2.05892 R6 2.04464 0.00007 0.00000 -0.00003 -0.00003 2.04461 R7 2.05118 0.00033 0.00000 0.00050 0.00050 2.05168 R8 4.49963 -0.00012 0.00000 -0.01503 -0.01500 4.48463 R9 2.61184 0.00085 0.00000 -0.00145 -0.00145 2.61039 R10 2.04660 0.00001 0.00000 -0.00052 -0.00052 2.04608 R11 4.41101 -0.00014 0.00000 -0.00604 -0.00604 4.40497 R12 2.04810 -0.00006 0.00000 -0.00156 -0.00153 2.04656 R13 2.04615 0.00008 0.00000 -0.00030 -0.00030 2.04585 R14 2.04911 -0.00035 0.00000 -0.00284 -0.00283 2.04628 R15 4.40314 -0.00002 0.00000 0.00217 0.00216 4.40531 R16 2.04472 -0.00003 0.00000 -0.00057 -0.00057 2.04416 R17 4.49147 -0.00028 0.00000 0.00713 0.00714 4.49862 R18 2.05044 0.00032 0.00000 0.00217 0.00217 2.05262 R19 5.66302 -0.00003 0.00000 -0.02680 -0.02685 5.63617 A1 2.10522 0.00015 0.00000 0.00061 0.00058 2.10580 A2 2.06639 -0.00008 0.00000 -0.00088 -0.00087 2.06551 A3 2.09769 -0.00008 0.00000 0.00010 0.00012 2.09781 A4 2.10488 0.00002 0.00000 0.00135 0.00130 2.10618 A5 2.06660 -0.00003 0.00000 -0.00073 -0.00071 2.06588 A6 2.09779 -0.00002 0.00000 -0.00080 -0.00078 2.09702 A7 2.11181 -0.00001 0.00000 -0.00025 -0.00021 2.11160 A8 2.12539 -0.00012 0.00000 -0.00306 -0.00303 2.12236 A9 1.56207 0.00029 0.00000 0.01714 0.01711 1.57919 A10 1.97647 0.00007 0.00000 0.00462 0.00456 1.98103 A11 1.50491 -0.00006 0.00000 -0.01330 -0.01326 1.49165 A12 2.10829 0.00017 0.00000 0.00339 0.00336 2.11165 A13 1.71337 -0.00005 0.00000 0.00808 0.00801 1.72138 A14 2.10283 -0.00006 0.00000 0.00406 0.00407 2.10690 A15 1.28056 0.00020 0.00000 0.00786 0.00785 1.28841 A16 1.99714 -0.00019 0.00000 -0.00843 -0.00840 1.98875 A17 2.10971 0.00002 0.00000 0.00153 0.00153 2.11124 A18 2.10885 -0.00020 0.00000 -0.00678 -0.00675 2.10210 A19 1.72484 0.00012 0.00000 -0.00761 -0.00769 1.71715 A20 1.99223 0.00006 0.00000 0.00234 0.00229 1.99452 A21 1.27327 0.00015 0.00000 0.01458 0.01461 1.28789 A22 2.04199 0.00009 0.00000 0.00471 0.00464 2.04663 A23 2.11159 -0.00011 0.00000 0.00113 0.00114 2.11273 A24 1.58106 0.00017 0.00000 -0.00709 -0.00711 1.57395 A25 2.12632 -0.00002 0.00000 -0.00319 -0.00317 2.12316 A26 1.49012 0.00008 0.00000 0.00747 0.00751 1.49762 A27 1.97791 0.00005 0.00000 0.00285 0.00283 1.98073 A28 1.98426 -0.00006 0.00000 -0.00098 -0.00107 1.98319 A29 1.12473 -0.00002 0.00000 0.00748 0.00740 1.13213 A30 1.09512 0.00006 0.00000 0.00026 0.00016 1.09528 A31 1.08635 -0.00001 0.00000 0.01141 0.01132 1.09768 A32 1.13337 -0.00006 0.00000 0.00237 0.00228 1.13565 D1 0.00341 0.00005 0.00000 -0.00479 -0.00479 -0.00138 D2 2.96688 -0.00008 0.00000 -0.00604 -0.00608 2.96080 D3 -2.96023 0.00015 0.00000 -0.00374 -0.00370 -2.96394 D4 0.00324 0.00002 0.00000 -0.00499 -0.00500 -0.00176 D5 -2.97465 0.00008 0.00000 0.00482 0.00487 -2.96978 D6 -1.49181 0.00028 0.00000 0.00923 0.00930 -1.48251 D7 0.57883 0.00032 0.00000 0.00186 0.00188 0.58071 D8 -0.01419 -0.00003 0.00000 0.00366 0.00367 -0.01053 D9 1.46864 0.00018 0.00000 0.00806 0.00810 1.47674 D10 -2.74391 0.00021 0.00000 0.00069 0.00068 -2.74323 D11 2.97673 -0.00007 0.00000 -0.00533 -0.00539 2.97135 D12 -0.58330 -0.00023 0.00000 -0.00051 -0.00054 -0.58383 D13 1.48808 -0.00018 0.00000 -0.00015 -0.00023 1.48785 D14 0.01645 0.00006 0.00000 -0.00407 -0.00408 0.01236 D15 2.73960 -0.00010 0.00000 0.00076 0.00077 2.74037 D16 -1.47221 -0.00005 0.00000 0.00111 0.00108 -1.47113 D17 1.74379 0.00019 0.00000 0.00472 0.00466 1.74845 D18 -1.78659 0.00002 0.00000 0.00829 0.00828 -1.77831 D19 -1.96214 0.00012 0.00000 0.01754 0.01757 -1.94458 D20 2.20723 0.00016 0.00000 0.01854 0.01865 2.22588 D21 0.01454 -0.00006 0.00000 -0.01383 -0.01383 0.00071 D22 -2.70412 0.00027 0.00000 -0.00628 -0.00631 -2.71042 D23 1.32975 0.00019 0.00000 -0.00123 -0.00124 1.32851 D24 -1.30253 -0.00026 0.00000 -0.02764 -0.02763 -1.33015 D25 2.26200 0.00008 0.00000 -0.02009 -0.02010 2.24190 D26 0.01269 -0.00001 0.00000 -0.01504 -0.01504 -0.00236 D27 2.72744 -0.00031 0.00000 -0.01851 -0.01847 2.70897 D28 0.00879 0.00002 0.00000 -0.01096 -0.01095 -0.00216 D29 -2.24053 -0.00006 0.00000 -0.00591 -0.00589 -2.24642 D30 -2.05770 0.00020 0.00000 0.01792 0.01793 -2.03977 D31 2.13463 0.00001 0.00000 0.01655 0.01646 2.15109 D32 1.98534 -0.00012 0.00000 -0.00748 -0.00756 1.97778 D33 -1.55924 -0.00027 0.00000 -0.00935 -0.00941 -1.56865 D34 -1.97713 -0.00009 0.00000 -0.00008 -0.00003 -1.97716 D35 1.56080 0.00023 0.00000 0.00700 0.00701 1.56781 D36 0.12256 -0.00002 0.00000 -0.01317 -0.01324 0.10932 D37 2.02720 -0.00003 0.00000 0.01731 0.01731 2.04451 D38 -2.16666 -0.00005 0.00000 0.02098 0.02094 -2.14572 D39 -0.26593 0.00008 0.00000 0.02924 0.02930 -0.23663 D40 1.93178 0.00014 0.00000 0.02132 0.02133 1.95311 D41 -2.23879 0.00001 0.00000 0.02281 0.02279 -2.21600 D42 -0.25830 0.00009 0.00000 0.02915 0.02911 -0.22919 D43 -1.74343 -0.00022 0.00000 -0.00098 -0.00094 -1.74437 D44 1.78121 0.00004 0.00000 -0.00350 -0.00348 1.77773 D45 0.11693 -0.00005 0.00000 -0.01329 -0.01328 0.10365 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.048170 0.001800 NO RMS Displacement 0.012085 0.001200 NO Predicted change in Energy=-2.622567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.558884 -0.444882 0.334607 2 6 0 4.966204 -0.397335 0.432248 3 6 0 5.629868 0.812537 0.456213 4 6 0 4.763723 1.673023 2.180133 5 6 0 3.386231 1.624078 2.089182 6 6 0 2.819303 0.717110 0.262862 7 1 0 3.061740 -1.402375 0.487529 8 1 0 5.500850 -1.319349 0.658358 9 1 0 6.685725 0.864211 0.686734 10 1 0 5.302654 2.592598 1.989713 11 1 0 2.813837 2.504120 1.824711 12 1 0 1.740993 0.698228 0.346600 13 1 0 5.264712 1.672786 -0.096403 14 1 0 2.826362 0.877173 2.638029 15 1 0 5.302472 0.968384 2.801511 16 1 0 3.199416 1.604827 -0.234428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411504 0.000000 3 C 2.425874 1.380151 0.000000 4 C 3.056652 2.717072 2.112473 0.000000 5 C 2.718260 3.054154 2.891209 1.381359 0.000000 6 C 1.379258 2.424842 2.818823 2.893176 2.116469 7 H 1.089646 2.154099 3.391474 3.901246 3.439476 8 H 2.154237 1.089533 2.145332 3.437070 3.896490 9 H 3.408057 2.147793 1.081963 2.564860 3.664822 10 H 3.873809 3.388008 2.372194 1.082739 2.149559 11 H 3.387052 3.871702 3.558689 2.149210 1.082615 12 H 2.147457 3.407283 3.892098 3.667283 2.569162 13 H 2.753205 2.157309 1.085703 2.331009 2.882333 14 H 2.755027 3.326976 3.553047 2.143925 1.082845 15 H 3.335121 2.755299 2.373162 1.082995 2.146935 16 H 2.157389 2.752209 2.647982 2.877814 2.331187 6 7 8 9 10 6 C 0.000000 7 H 2.145103 0.000000 8 H 3.390321 2.446494 0.000000 9 H 3.892367 4.279061 2.484486 0.000000 10 H 3.559002 4.820587 4.137042 2.568650 0.000000 11 H 2.373354 4.136449 4.816569 4.356123 2.495849 12 H 1.081722 2.485310 4.278357 4.959195 4.355902 13 H 2.649983 3.827620 3.094882 1.812836 2.280213 14 H 2.380565 3.142673 3.987067 4.324628 3.081399 15 H 3.560057 3.999486 3.141048 2.529134 1.815788 16 H 1.086197 3.095713 3.826810 3.681223 3.216536 11 12 13 14 15 11 H 0.000000 12 H 2.568473 0.000000 13 H 3.223132 3.682745 0.000000 14 H 1.818956 2.541789 3.749089 0.000000 15 H 3.083169 4.334017 2.982534 2.483177 0.000000 16 H 2.279792 1.812874 2.071019 2.986580 3.747644 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 1.270502 0.690405 -0.284363 2 6 0 1.251233 -0.720966 -0.285599 3 6 0 0.360738 -1.413680 0.509373 4 6 0 -1.465201 -0.672678 -0.251814 5 6 0 -1.447545 0.708563 -0.255667 6 6 0 0.398499 1.404890 0.510291 7 1 0 1.864449 1.200354 -1.042326 8 1 0 1.829538 -1.245889 -1.045271 9 1 0 0.231375 -2.482333 0.400326 10 1 0 -2.003633 -1.221184 0.510784 11 1 0 -1.971260 1.274447 0.504303 12 1 0 0.296348 2.476435 0.403163 13 1 0 0.052217 -1.036961 1.479759 14 1 0 -1.274949 1.252466 -1.175956 15 1 0 -1.309116 -1.230459 -1.166907 16 1 0 0.075681 1.033925 1.478794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4031440 3.8644383 2.4558406 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 144.0567418692 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000114 0.000308 0.009809 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112868281320 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0054 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 0.000537906 -0.000360348 0.000153041 2 6 -0.000092059 0.000151596 0.000039936 3 6 -0.000251451 -0.000173229 0.000059887 4 6 0.000712037 0.000233592 0.000132393 5 6 -0.000119949 -0.000026241 0.000196590 6 6 -0.000007424 0.000706949 0.000134582 7 1 -0.000000408 0.000010309 -0.000014175 8 1 -0.000009405 -0.000028327 -0.000036889 9 1 -0.000055117 0.000004668 -0.000138440 10 1 -0.000089903 0.000100862 -0.000324281 11 1 -0.000027973 -0.000068178 -0.000195727 12 1 -0.000008957 -0.000009747 -0.000110270 13 1 0.000211153 0.000100767 -0.000022458 14 1 -0.000441034 -0.000197757 -0.000053268 15 1 -0.000039485 -0.000302094 0.000191223 16 1 -0.000317932 -0.000142825 -0.000012147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712037 RMS 0.000226855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581874 RMS 0.000115146 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07877 0.00072 0.00927 0.01031 0.01552 Eigenvalues --- 0.01625 0.01750 0.02103 0.02255 0.02314 Eigenvalues --- 0.02558 0.02708 0.03045 0.03350 0.04133 Eigenvalues --- 0.04586 0.04957 0.05554 0.06273 0.06586 Eigenvalues --- 0.07125 0.07445 0.07944 0.08981 0.10624 Eigenvalues --- 0.10777 0.11451 0.13449 0.16780 0.18814 Eigenvalues --- 0.23053 0.24183 0.26128 0.27331 0.27480 Eigenvalues --- 0.27671 0.27941 0.28469 0.45154 0.51900 Eigenvalues --- 0.55468 0.66533 Eigenvectors required to have negative eigenvalues: D25 A28 A32 A29 A31 1 -0.24067 -0.23878 0.23478 0.22255 0.22233 D29 D22 D10 D7 A30 1 0.21603 -0.21509 -0.20818 -0.20557 0.20528 RFO step: Lambda0=6.546782554D-07 Lambda=-1.91687279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00810639 RMS(Int)= 0.00005087 Iteration 2 RMS(Cart)= 0.00006350 RMS(Int)= 0.00001822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 -0.00020 0.00000 -0.00109 -0.00108 2.66627 R2 2.60642 0.00047 0.00000 0.00191 0.00191 2.60833 R3 2.05913 -0.00001 0.00000 -0.00013 -0.00013 2.05900 R4 2.60811 -0.00015 0.00000 -0.00126 -0.00125 2.60686 R5 2.05892 0.00001 0.00000 0.00025 0.00025 2.05916 R6 2.04461 -0.00008 0.00000 -0.00008 -0.00008 2.04454 R7 2.05168 -0.00001 0.00000 -0.00095 -0.00093 2.05075 R8 4.48463 0.00001 0.00000 -0.00264 -0.00263 4.48200 R9 2.61039 0.00058 0.00000 0.00103 0.00102 2.61141 R10 2.04608 0.00010 0.00000 0.00051 0.00051 2.04659 R11 4.40497 -0.00006 0.00000 -0.00200 -0.00200 4.40297 R12 2.04656 0.00020 0.00000 0.00108 0.00108 2.04765 R13 2.04585 0.00001 0.00000 0.00013 0.00013 2.04598 R14 2.04628 0.00024 0.00000 0.00222 0.00221 2.04849 R15 4.40531 -0.00005 0.00000 0.00825 0.00823 4.41354 R16 2.04416 0.00000 0.00000 0.00017 0.00017 2.04433 R17 4.49862 -0.00004 0.00000 0.00228 0.00230 4.50091 R18 2.05262 -0.00026 0.00000 -0.00130 -0.00130 2.05131 R19 5.63617 0.00009 0.00000 -0.00743 -0.00745 5.62872 A1 2.10580 0.00006 0.00000 0.00085 0.00083 2.10663 A2 2.06551 -0.00001 0.00000 0.00088 0.00089 2.06640 A3 2.09781 -0.00004 0.00000 -0.00126 -0.00125 2.09656 A4 2.10618 0.00007 0.00000 0.00031 0.00030 2.10648 A5 2.06588 -0.00006 0.00000 -0.00028 -0.00028 2.06560 A6 2.09702 -0.00001 0.00000 0.00013 0.00013 2.09715 A7 2.11160 -0.00003 0.00000 -0.00085 -0.00085 2.11075 A8 2.12236 0.00007 0.00000 0.00404 0.00405 2.12641 A9 1.57919 -0.00005 0.00000 0.00428 0.00426 1.58345 A10 1.98103 -0.00007 0.00000 -0.00380 -0.00380 1.97723 A11 1.49165 0.00005 0.00000 -0.00076 -0.00074 1.49091 A12 2.11165 -0.00005 0.00000 -0.00332 -0.00330 2.10835 A13 1.72138 0.00005 0.00000 0.01026 0.01022 1.73160 A14 2.10690 -0.00010 0.00000 -0.00136 -0.00135 2.10556 A15 1.28841 -0.00011 0.00000 -0.01120 -0.01115 1.27726 A16 1.98875 0.00018 0.00000 0.00597 0.00594 1.99469 A17 2.11124 0.00002 0.00000 0.00018 0.00017 2.11141 A18 2.10210 0.00009 0.00000 0.00518 0.00517 2.10727 A19 1.71715 -0.00002 0.00000 -0.00729 -0.00731 1.70985 A20 1.99452 -0.00005 0.00000 -0.00237 -0.00238 1.99214 A21 1.28789 -0.00009 0.00000 -0.00195 -0.00194 1.28594 A22 2.04663 -0.00004 0.00000 0.00140 0.00141 2.04804 A23 2.11273 0.00006 0.00000 -0.00077 -0.00075 2.11198 A24 1.57395 -0.00007 0.00000 -0.00925 -0.00927 1.56468 A25 2.12316 -0.00002 0.00000 0.00283 0.00282 2.12598 A26 1.49762 -0.00002 0.00000 0.00529 0.00530 1.50293 A27 1.98073 -0.00006 0.00000 -0.00297 -0.00298 1.97775 A28 1.98319 0.00019 0.00000 0.00676 0.00677 1.98996 A29 1.13213 -0.00001 0.00000 0.00171 0.00166 1.13379 A30 1.09528 -0.00009 0.00000 -0.00206 -0.00209 1.09319 A31 1.09768 -0.00004 0.00000 0.00197 0.00192 1.09960 A32 1.13565 -0.00008 0.00000 -0.00460 -0.00463 1.13102 D1 -0.00138 0.00000 0.00000 -0.00166 -0.00166 -0.00304 D2 2.96080 0.00005 0.00000 -0.00066 -0.00068 2.96012 D3 -2.96394 -0.00006 0.00000 -0.00449 -0.00448 -2.96842 D4 -0.00176 -0.00001 0.00000 -0.00349 -0.00350 -0.00526 D5 -2.96978 -0.00008 0.00000 -0.00415 -0.00413 -2.97391 D6 -1.48251 -0.00016 0.00000 -0.00352 -0.00349 -1.48601 D7 0.58071 0.00002 0.00000 -0.00080 -0.00079 0.57992 D8 -0.01053 -0.00002 0.00000 -0.00104 -0.00104 -0.01156 D9 1.47674 -0.00010 0.00000 -0.00041 -0.00040 1.47634 D10 -2.74323 0.00008 0.00000 0.00230 0.00230 -2.74092 D11 2.97135 0.00007 0.00000 0.00303 0.00301 2.97436 D12 -0.58383 -0.00001 0.00000 0.00040 0.00039 -0.58345 D13 1.48785 0.00005 0.00000 0.00130 0.00128 1.48913 D14 0.01236 0.00002 0.00000 0.00205 0.00205 0.01441 D15 2.74037 -0.00006 0.00000 -0.00058 -0.00057 2.73979 D16 -1.47113 0.00000 0.00000 0.00033 0.00031 -1.47082 D17 1.74845 0.00000 0.00000 -0.00186 -0.00189 1.74657 D18 -1.77831 -0.00007 0.00000 -0.00383 -0.00384 -1.78215 D19 -1.94458 -0.00005 0.00000 0.01154 0.01154 -1.93304 D20 2.22588 -0.00003 0.00000 0.01274 0.01274 2.23861 D21 0.00071 -0.00001 0.00000 -0.01113 -0.01113 -0.01041 D22 -2.71042 -0.00016 0.00000 -0.01870 -0.01873 -2.72916 D23 1.32851 -0.00014 0.00000 -0.01764 -0.01765 1.31086 D24 -1.33015 0.00009 0.00000 -0.00399 -0.00399 -1.33414 D25 2.24190 -0.00006 0.00000 -0.01157 -0.01160 2.23030 D26 -0.00236 -0.00004 0.00000 -0.01051 -0.01051 -0.01287 D27 2.70897 0.00011 0.00000 -0.00619 -0.00616 2.70281 D28 -0.00216 -0.00003 0.00000 -0.01376 -0.01377 -0.01594 D29 -2.24642 -0.00001 0.00000 -0.01270 -0.01269 -2.25910 D30 -2.03977 0.00011 0.00000 0.01417 0.01417 -2.02560 D31 2.15109 0.00017 0.00000 0.02026 0.02031 2.17139 D32 1.97778 -0.00003 0.00000 0.00159 0.00156 1.97934 D33 -1.56865 0.00004 0.00000 0.00418 0.00419 -1.56446 D34 -1.97716 0.00003 0.00000 0.00085 0.00088 -1.97628 D35 1.56781 -0.00012 0.00000 -0.00670 -0.00668 1.56113 D36 0.10932 0.00004 0.00000 -0.00382 -0.00381 0.10551 D37 2.04451 -0.00004 0.00000 0.00956 0.00954 2.05405 D38 -2.14572 -0.00001 0.00000 0.01157 0.01158 -2.13414 D39 -0.23663 -0.00010 0.00000 0.00785 0.00784 -0.22879 D40 1.95311 -0.00013 0.00000 0.00735 0.00731 1.96042 D41 -2.21600 -0.00007 0.00000 0.00714 0.00710 -2.20890 D42 -0.22919 -0.00013 0.00000 0.00701 0.00702 -0.22217 D43 -1.74437 0.00004 0.00000 0.00229 0.00230 -1.74207 D44 1.77773 0.00010 0.00000 0.00504 0.00504 1.78277 D45 0.10365 0.00007 0.00000 -0.00309 -0.00310 0.10055 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.031977 0.001800 NO RMS Displacement 0.008100 0.001200 NO Predicted change in Energy=-9.284532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.558375 -0.441249 0.336007 2 6 0 4.965128 -0.397914 0.435475 3 6 0 5.632617 0.809137 0.457402 4 6 0 4.763578 1.676635 2.177380 5 6 0 3.385469 1.616659 2.094508 6 6 0 2.820927 0.723167 0.262197 7 1 0 3.057496 -1.397139 0.486234 8 1 0 5.496413 -1.321494 0.663734 9 1 0 6.688906 0.856529 0.686674 10 1 0 5.291778 2.599706 1.972792 11 1 0 2.804344 2.491966 1.833091 12 1 0 1.742121 0.705525 0.340804 13 1 0 5.274584 1.671355 -0.095836 14 1 0 2.829926 0.862326 2.639892 15 1 0 5.310175 0.979172 2.800993 16 1 0 3.201134 1.610754 -0.233743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410931 0.000000 3 C 2.425012 1.379491 0.000000 4 C 3.054276 2.716359 2.113317 0.000000 5 C 2.712417 3.050609 2.895148 1.381900 0.000000 6 C 1.380269 2.425787 2.819768 2.889795 2.115277 7 H 1.089575 2.154086 3.391125 3.901125 3.431776 8 H 2.153654 1.089663 2.144928 3.437579 3.890493 9 H 3.406966 2.146657 1.081923 2.569370 3.670488 10 H 3.864086 3.384637 2.370383 1.083010 2.148304 11 H 3.378398 3.869589 3.567010 2.149859 1.082686 12 H 2.147998 3.407978 3.893622 3.666779 2.570260 13 H 2.755896 2.158688 1.085210 2.329950 2.892984 14 H 2.745511 3.317641 3.552628 2.148493 1.084015 15 H 3.341041 2.758822 2.371772 1.083567 2.147092 16 H 2.159387 2.755771 2.651864 2.873862 2.335544 6 7 8 9 10 6 C 0.000000 7 H 2.145193 0.000000 8 H 3.391179 2.446537 0.000000 9 H 3.893484 4.278589 2.483214 0.000000 10 H 3.542970 4.814212 4.139000 2.577737 0.000000 11 H 2.365720 4.123499 4.812183 4.367922 2.493682 12 H 1.081810 2.484464 4.278761 4.961160 4.341817 13 H 2.654747 3.830136 3.095691 1.810130 2.267455 14 H 2.381781 3.129730 3.972961 4.325137 3.086134 15 H 3.564741 4.009929 3.145732 2.527110 1.819996 16 H 1.085507 3.096195 3.830385 3.685183 3.196500 11 12 13 14 15 11 H 0.000000 12 H 2.558635 0.000000 13 H 3.239791 3.688059 0.000000 14 H 1.818601 2.548277 3.757005 0.000000 15 H 3.082948 4.342629 2.978592 2.488221 0.000000 16 H 2.281618 1.810597 2.078915 2.992611 3.749210 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 1.257121 0.709428 -0.283308 2 6 0 1.260352 -0.701487 -0.288883 3 6 0 0.384305 -1.410775 0.506384 4 6 0 -1.455657 -0.693441 -0.245998 5 6 0 -1.455138 0.688354 -0.263023 6 6 0 0.375008 1.408964 0.515233 7 1 0 1.843356 1.231925 -1.038622 8 1 0 1.845270 -1.214576 -1.051757 9 1 0 0.274524 -2.481379 0.395419 10 1 0 -1.979679 -1.238275 0.529546 11 1 0 -1.985587 1.255113 0.491707 12 1 0 0.259571 2.479728 0.412988 13 1 0 0.070411 -1.045840 1.478995 14 1 0 -1.282926 1.231017 -1.185492 15 1 0 -1.298380 -1.257004 -1.158017 16 1 0 0.057497 1.033031 1.482800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977303 3.8702028 2.4583645 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 144.0641210038 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000308 -0.000177 -0.007411 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112871972296 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0054 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 -0.000434017 0.000322714 -0.000362463 2 6 -0.000164708 -0.000290428 -0.000082584 3 6 0.000284709 0.000204845 0.000025630 4 6 -0.000102841 0.000026334 0.000390621 5 6 -0.000150124 -0.000239093 -0.000365844 6 6 0.000262830 -0.000402203 0.000276519 7 1 0.000016297 -0.000007270 0.000090226 8 1 0.000009465 -0.000005476 -0.000033509 9 1 0.000039925 0.000017771 0.000116607 10 1 0.000021881 -0.000069037 0.000199084 11 1 0.000052398 0.000077380 0.000003434 12 1 -0.000008878 -0.000094932 0.000035030 13 1 -0.000132606 0.000081206 -0.000186640 14 1 0.000312221 0.000326193 -0.000007229 15 1 -0.000038142 0.000090731 -0.000084123 16 1 0.000031591 -0.000038734 -0.000014760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434017 RMS 0.000189416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466956 RMS 0.000100024 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08055 0.00062 0.00834 0.01065 0.01527 Eigenvalues --- 0.01601 0.01772 0.02164 0.02233 0.02349 Eigenvalues --- 0.02571 0.02618 0.03036 0.03328 0.04154 Eigenvalues --- 0.04676 0.04954 0.05490 0.06234 0.06651 Eigenvalues --- 0.07124 0.07445 0.07933 0.09014 0.10628 Eigenvalues --- 0.10784 0.11458 0.13429 0.16800 0.18856 Eigenvalues --- 0.23046 0.24163 0.26133 0.27330 0.27481 Eigenvalues --- 0.27672 0.27941 0.28451 0.45145 0.52070 Eigenvalues --- 0.55526 0.66516 Eigenvectors required to have negative eigenvalues: A28 A32 D25 D10 A29 1 -0.24255 0.23728 -0.23292 -0.21710 0.21516 A31 D7 D22 R17 D29 1 0.21478 -0.21432 -0.21194 0.20880 0.20871 RFO step: Lambda0=6.092021727D-09 Lambda=-3.37298946D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394079 RMS(Int)= 0.00043607 Iteration 2 RMS(Cart)= 0.00054250 RMS(Int)= 0.00014756 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66627 0.00007 0.00000 0.00002 0.00003 2.66631 R2 2.60833 -0.00047 0.00000 0.00122 0.00125 2.60958 R3 2.05900 0.00001 0.00000 -0.00014 -0.00014 2.05886 R4 2.60686 0.00037 0.00000 -0.00054 -0.00054 2.60632 R5 2.05916 0.00000 0.00000 -0.00020 -0.00020 2.05896 R6 2.04454 0.00006 0.00000 -0.00020 -0.00020 2.04434 R7 2.05075 0.00008 0.00000 0.00014 0.00020 2.05094 R8 4.48200 0.00010 0.00000 0.01495 0.01512 4.49712 R9 2.61141 -0.00013 0.00000 -0.00009 -0.00011 2.61130 R10 2.04659 -0.00009 0.00000 -0.00017 -0.00017 2.04643 R11 4.40297 0.00008 0.00000 0.00235 0.00233 4.40530 R12 2.04765 -0.00018 0.00000 0.00073 0.00078 2.04843 R13 2.04598 0.00003 0.00000 0.00035 0.00035 2.04633 R14 2.04849 -0.00025 0.00000 -0.00004 -0.00003 2.04846 R15 4.41354 -0.00001 0.00000 -0.01545 -0.01552 4.39802 R16 2.04433 0.00001 0.00000 0.00006 0.00006 2.04438 R17 4.50091 -0.00007 0.00000 -0.02108 -0.02100 4.47991 R18 2.05131 0.00009 0.00000 -0.00019 -0.00020 2.05111 R19 5.62872 0.00004 0.00000 0.02188 0.02171 5.65043 A1 2.10663 0.00000 0.00000 0.00120 0.00106 2.10769 A2 2.06640 -0.00004 0.00000 0.00000 0.00004 2.06645 A3 2.09656 0.00003 0.00000 -0.00099 -0.00092 2.09564 A4 2.10648 0.00001 0.00000 -0.00136 -0.00153 2.10495 A5 2.06560 -0.00001 0.00000 0.00097 0.00102 2.06662 A6 2.09715 -0.00001 0.00000 0.00080 0.00089 2.09804 A7 2.11075 0.00004 0.00000 0.00148 0.00162 2.11237 A8 2.12641 -0.00008 0.00000 -0.00026 -0.00026 2.12614 A9 1.58345 0.00009 0.00000 -0.02617 -0.02631 1.55714 A10 1.97723 0.00005 0.00000 -0.00036 -0.00046 1.97677 A11 1.49091 -0.00003 0.00000 0.02215 0.02233 1.51323 A12 2.10835 0.00004 0.00000 0.00308 0.00312 2.11147 A13 1.73160 -0.00013 0.00000 -0.01954 -0.01986 1.71174 A14 2.10556 0.00005 0.00000 -0.00379 -0.00367 2.10189 A15 1.27726 0.00004 0.00000 0.01396 0.01415 1.29141 A16 1.99469 -0.00007 0.00000 -0.00040 -0.00049 1.99420 A17 2.11141 -0.00001 0.00000 -0.00320 -0.00319 2.10822 A18 2.10727 -0.00013 0.00000 0.00511 0.00528 2.11256 A19 1.70985 0.00015 0.00000 0.01938 0.01913 1.72897 A20 1.99214 0.00008 0.00000 -0.00270 -0.00281 1.98933 A21 1.28594 0.00002 0.00000 -0.00899 -0.00885 1.27709 A22 2.04804 -0.00001 0.00000 -0.01368 -0.01381 2.03424 A23 2.11198 -0.00011 0.00000 -0.00056 -0.00046 2.11152 A24 1.56468 0.00014 0.00000 0.02383 0.02376 1.58844 A25 2.12598 0.00000 0.00000 0.00249 0.00257 2.12855 A26 1.50293 0.00002 0.00000 -0.01776 -0.01766 1.48527 A27 1.97775 0.00008 0.00000 -0.00169 -0.00183 1.97592 A28 1.98996 -0.00014 0.00000 -0.00943 -0.00968 1.98028 A29 1.13379 0.00001 0.00000 -0.00098 -0.00132 1.13247 A30 1.09319 0.00009 0.00000 0.00798 0.00757 1.10076 A31 1.09960 0.00000 0.00000 -0.00646 -0.00688 1.09271 A32 1.13102 0.00007 0.00000 0.00550 0.00516 1.13618 D1 -0.00304 0.00004 0.00000 0.00974 0.00974 0.00670 D2 2.96012 -0.00002 0.00000 0.01242 0.01227 2.97240 D3 -2.96842 0.00013 0.00000 0.00852 0.00866 -2.95976 D4 -0.00526 0.00007 0.00000 0.01120 0.01119 0.00594 D5 -2.97391 0.00006 0.00000 -0.00296 -0.00276 -2.97667 D6 -1.48601 0.00018 0.00000 -0.00929 -0.00904 -1.49505 D7 0.57992 0.00011 0.00000 -0.00327 -0.00313 0.57679 D8 -0.01156 -0.00004 0.00000 -0.00161 -0.00156 -0.01312 D9 1.47634 0.00008 0.00000 -0.00794 -0.00784 1.46850 D10 -2.74092 0.00001 0.00000 -0.00192 -0.00193 -2.74286 D11 2.97436 -0.00008 0.00000 0.00347 0.00326 2.97761 D12 -0.58345 -0.00004 0.00000 0.00588 0.00576 -0.57768 D13 1.48913 -0.00010 0.00000 -0.00660 -0.00688 1.48225 D14 0.01441 -0.00001 0.00000 0.00073 0.00067 0.01508 D15 2.73979 0.00002 0.00000 0.00314 0.00318 2.74297 D16 -1.47082 -0.00003 0.00000 -0.00934 -0.00946 -1.48028 D17 1.74657 0.00003 0.00000 -0.00853 -0.00878 1.73779 D18 -1.78215 0.00007 0.00000 -0.00589 -0.00599 -1.78815 D19 -1.93304 0.00005 0.00000 -0.03734 -0.03734 -1.97037 D20 2.23861 0.00001 0.00000 -0.04033 -0.04014 2.19847 D21 -0.01041 -0.00002 0.00000 0.03514 0.03514 0.02473 D22 -2.72916 0.00012 0.00000 0.03798 0.03781 -2.69135 D23 1.31086 0.00010 0.00000 0.03600 0.03590 1.34676 D24 -1.33414 0.00001 0.00000 0.03005 0.03013 -1.30402 D25 2.23030 0.00015 0.00000 0.03289 0.03279 2.26309 D26 -0.01287 0.00012 0.00000 0.03091 0.03088 0.01801 D27 2.70281 0.00000 0.00000 0.03199 0.03217 2.73498 D28 -0.01594 0.00014 0.00000 0.03482 0.03484 0.01890 D29 -2.25910 0.00011 0.00000 0.03284 0.03293 -2.22617 D30 -2.02560 0.00000 0.00000 -0.03851 -0.03848 -2.06408 D31 2.17139 -0.00008 0.00000 -0.04693 -0.04684 2.12455 D32 1.97934 -0.00008 0.00000 0.00340 0.00312 1.98246 D33 -1.56446 -0.00004 0.00000 0.00132 0.00125 -1.56321 D34 -1.97628 -0.00010 0.00000 0.00340 0.00370 -1.97258 D35 1.56113 0.00004 0.00000 0.00633 0.00645 1.56757 D36 0.10551 -0.00001 0.00000 0.02367 0.02357 0.12908 D37 2.05405 -0.00002 0.00000 -0.03778 -0.03783 2.01623 D38 -2.13414 -0.00007 0.00000 -0.04604 -0.04610 -2.18024 D39 -0.22879 0.00004 0.00000 -0.05133 -0.05120 -0.27999 D40 1.96042 0.00009 0.00000 -0.03754 -0.03759 1.92284 D41 -2.20890 -0.00003 0.00000 -0.03922 -0.03940 -2.24830 D42 -0.22217 0.00005 0.00000 -0.05036 -0.05034 -0.27250 D43 -1.74207 -0.00012 0.00000 -0.00321 -0.00299 -1.74506 D44 1.78277 -0.00003 0.00000 -0.00366 -0.00354 1.77924 D45 0.10055 -0.00003 0.00000 0.02300 0.02299 0.12353 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.084548 0.001800 NO RMS Displacement 0.023955 0.001200 NO Predicted change in Energy=-1.755947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.565770 -0.446356 0.344292 2 6 0 4.973014 -0.393146 0.431524 3 6 0 5.630013 0.819369 0.450446 4 6 0 4.762700 1.658889 2.184703 5 6 0 3.384741 1.633401 2.084379 6 6 0 2.818514 0.712429 0.268208 7 1 0 3.072522 -1.404484 0.504646 8 1 0 5.513970 -1.313254 0.650387 9 1 0 6.688298 0.876876 0.667381 10 1 0 5.317621 2.571944 2.008313 11 1 0 2.832764 2.522035 1.804624 12 1 0 1.740364 0.686419 0.353630 13 1 0 5.256543 1.681105 -0.093462 14 1 0 2.797898 0.904120 2.631022 15 1 0 5.281727 0.934431 2.801780 16 1 0 3.186512 1.601354 -0.234272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410949 0.000000 3 C 2.423722 1.379203 0.000000 4 C 3.041678 2.707160 2.112977 0.000000 5 C 2.717732 3.059646 2.893723 1.381841 0.000000 6 C 1.380928 2.427105 2.819429 2.889394 2.113595 7 H 1.089503 2.154071 3.389576 3.881178 3.438283 8 H 2.154226 1.089556 2.145116 3.428142 3.908033 9 H 3.406686 2.147273 1.081820 2.573273 3.673377 10 H 3.866275 3.375912 2.365599 1.082923 2.150041 11 H 3.388394 3.868379 3.543652 2.148054 1.082872 12 H 2.148342 3.409040 3.893125 3.665111 2.568315 13 H 2.752532 2.158360 1.085313 2.331182 2.872092 14 H 2.764516 3.354374 3.575328 2.151586 1.083999 15 H 3.300050 2.734205 2.379772 1.083980 2.145176 16 H 2.161409 2.759150 2.655379 2.887753 2.327330 6 7 8 9 10 6 C 0.000000 7 H 2.145168 0.000000 8 H 3.393366 2.447495 0.000000 9 H 3.893791 4.278425 2.485157 0.000000 10 H 3.568095 4.807647 4.120349 2.559318 0.000000 11 H 2.373910 4.143064 4.819810 4.343387 2.493692 12 H 1.081841 2.483813 4.280987 4.961528 4.369204 13 H 2.648231 3.827342 3.096089 1.809858 2.283590 14 H 2.370667 3.150643 4.026997 4.357963 3.085192 15 H 3.540578 3.953218 3.120018 2.556837 1.819981 16 H 1.085402 3.097428 3.833356 3.687865 3.242354 11 12 13 14 15 11 H 0.000000 12 H 2.582287 0.000000 13 H 3.191332 3.681414 0.000000 14 H 1.817085 2.520374 3.751194 0.000000 15 H 3.084190 4.312331 2.990081 2.489876 0.000000 16 H 2.264925 1.809442 2.076347 2.974402 3.748643 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 1.227528 0.752036 -0.290077 2 6 0 1.286859 -0.657645 -0.282597 3 6 0 0.435425 -1.392044 0.516101 4 6 0 -1.418759 -0.747423 -0.265651 5 6 0 -1.487190 0.632557 -0.244277 6 6 0 0.322537 1.425108 0.506746 7 1 0 1.789322 1.290272 -1.052775 8 1 0 1.896708 -1.154810 -1.036282 9 1 0 0.368580 -2.467422 0.419010 10 1 0 -1.929397 -1.342462 0.481275 11 1 0 -2.035032 1.148424 0.534416 12 1 0 0.167076 2.489958 0.395809 13 1 0 0.099201 -1.027118 1.481340 14 1 0 -1.358835 1.212678 -1.150941 15 1 0 -1.217180 -1.272824 -1.192113 16 1 0 0.021155 1.047760 1.478793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978020 3.8734338 2.4600959 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 144.0789872943 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.000070 0.000260 -0.019272 Ang= -2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112894062904 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0054 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 -0.000737473 0.000781209 -0.000534326 2 6 -0.000636014 -0.000623565 -0.000327972 3 6 0.000238037 0.000700416 0.000287801 4 6 0.000320149 -0.000208932 0.000793070 5 6 -0.000612521 -0.000106756 -0.000487022 6 6 0.000511935 -0.000581693 0.000554640 7 1 0.000022703 -0.000037928 -0.000013965 8 1 -0.000012440 -0.000006902 0.000085621 9 1 0.000011993 -0.000040679 0.000237581 10 1 -0.000080623 -0.000157875 -0.000174216 11 1 -0.000026344 0.000152096 0.000159110 12 1 -0.000022709 -0.000163587 0.000057159 13 1 -0.000008687 0.000106716 -0.000267850 14 1 0.000722599 0.000058426 -0.000103235 15 1 0.000085032 0.000384187 0.000070683 16 1 0.000224363 -0.000255134 -0.000337080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793070 RMS 0.000367857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139213 RMS 0.000198020 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07930 0.00273 0.00906 0.01051 0.01521 Eigenvalues --- 0.01604 0.01839 0.02179 0.02220 0.02462 Eigenvalues --- 0.02545 0.02614 0.03073 0.03334 0.04172 Eigenvalues --- 0.04674 0.04955 0.05470 0.06246 0.06653 Eigenvalues --- 0.07143 0.07396 0.07936 0.09043 0.10631 Eigenvalues --- 0.10792 0.11476 0.13450 0.16758 0.18891 Eigenvalues --- 0.23063 0.24105 0.26141 0.27328 0.27487 Eigenvalues --- 0.27676 0.27941 0.28462 0.45162 0.52338 Eigenvalues --- 0.55626 0.66566 Eigenvectors required to have negative eigenvalues: A28 A32 D25 D10 D22 1 0.24457 -0.23938 0.23426 0.22125 0.22106 R17 D7 A31 A29 R11 1 -0.22005 0.21515 -0.20856 -0.20693 -0.20453 RFO step: Lambda0=7.216554152D-07 Lambda=-6.85821372D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01410764 RMS(Int)= 0.00015192 Iteration 2 RMS(Cart)= 0.00018115 RMS(Int)= 0.00005000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66631 -0.00013 0.00000 0.00072 0.00072 2.66703 R2 2.60958 -0.00114 0.00000 -0.00309 -0.00308 2.60649 R3 2.05886 0.00002 0.00000 0.00031 0.00031 2.05917 R4 2.60632 0.00083 0.00000 0.00163 0.00162 2.60794 R5 2.05896 0.00002 0.00000 0.00014 0.00014 2.05910 R6 2.04434 0.00006 0.00000 0.00021 0.00021 2.04456 R7 2.05094 0.00003 0.00000 0.00081 0.00083 2.05177 R8 4.49712 0.00005 0.00000 -0.00766 -0.00762 4.48950 R9 2.61130 0.00010 0.00000 -0.00044 -0.00044 2.61086 R10 2.04643 -0.00015 0.00000 -0.00010 -0.00010 2.04633 R11 4.40530 -0.00002 0.00000 0.00173 0.00172 4.40702 R12 2.04843 -0.00034 0.00000 -0.00127 -0.00125 2.04718 R13 2.04633 0.00010 0.00000 -0.00030 -0.00030 2.04603 R14 2.04846 -0.00030 0.00000 -0.00156 -0.00155 2.04691 R15 4.39802 0.00012 0.00000 0.00796 0.00795 4.40597 R16 2.04438 0.00003 0.00000 0.00002 0.00002 2.04441 R17 4.47991 -0.00003 0.00000 0.01331 0.01334 4.49325 R18 2.05111 0.00006 0.00000 0.00011 0.00011 2.05122 R19 5.65043 0.00011 0.00000 -0.00887 -0.00893 5.64151 A1 2.10769 -0.00002 0.00000 -0.00139 -0.00143 2.10626 A2 2.06645 -0.00007 0.00000 -0.00120 -0.00119 2.06525 A3 2.09564 0.00006 0.00000 0.00199 0.00200 2.09764 A4 2.10495 0.00007 0.00000 0.00204 0.00197 2.10692 A5 2.06662 -0.00005 0.00000 -0.00124 -0.00121 2.06541 A6 2.09804 -0.00004 0.00000 -0.00118 -0.00115 2.09689 A7 2.11237 0.00008 0.00000 -0.00129 -0.00123 2.11114 A8 2.12614 -0.00019 0.00000 -0.00194 -0.00195 2.12420 A9 1.55714 0.00024 0.00000 0.01895 0.01890 1.57604 A10 1.97677 0.00009 0.00000 0.00237 0.00232 1.97910 A11 1.51323 -0.00021 0.00000 -0.01740 -0.01733 1.49590 A12 2.11147 0.00002 0.00000 -0.00157 -0.00156 2.10991 A13 1.71174 -0.00024 0.00000 0.00901 0.00891 1.72065 A14 2.10189 0.00005 0.00000 0.00379 0.00383 2.10572 A15 1.29141 -0.00009 0.00000 -0.00804 -0.00799 1.28342 A16 1.99420 -0.00004 0.00000 -0.00108 -0.00110 1.99309 A17 2.10822 0.00001 0.00000 0.00273 0.00274 2.11095 A18 2.11256 -0.00022 0.00000 -0.00720 -0.00715 2.10541 A19 1.72897 0.00020 0.00000 -0.00869 -0.00876 1.72022 A20 1.98933 0.00014 0.00000 0.00425 0.00422 1.99354 A21 1.27709 0.00005 0.00000 0.00640 0.00644 1.28353 A22 2.03424 -0.00003 0.00000 0.00728 0.00719 2.04143 A23 2.11152 -0.00022 0.00000 0.00027 0.00029 2.11181 A24 1.58844 0.00014 0.00000 -0.01075 -0.01076 1.57769 A25 2.12855 0.00000 0.00000 -0.00423 -0.00420 2.12434 A26 1.48527 0.00008 0.00000 0.00944 0.00947 1.49474 A27 1.97592 0.00015 0.00000 0.00407 0.00403 1.97995 A28 1.98028 -0.00010 0.00000 0.00282 0.00270 1.98298 A29 1.13247 -0.00014 0.00000 -0.00052 -0.00065 1.13182 A30 1.10076 0.00013 0.00000 -0.00230 -0.00245 1.09831 A31 1.09271 -0.00017 0.00000 0.00357 0.00343 1.09614 A32 1.13618 0.00006 0.00000 0.00003 -0.00010 1.13609 D1 0.00670 0.00005 0.00000 -0.00735 -0.00735 -0.00064 D2 2.97240 -0.00007 0.00000 -0.00990 -0.00995 2.96245 D3 -2.95976 0.00019 0.00000 -0.00365 -0.00361 -2.96336 D4 0.00594 0.00006 0.00000 -0.00620 -0.00621 -0.00027 D5 -2.97667 0.00012 0.00000 0.00654 0.00660 -2.97007 D6 -1.49505 0.00031 0.00000 0.01109 0.01117 -1.48388 D7 0.57679 0.00028 0.00000 0.00529 0.00533 0.58212 D8 -0.01312 -0.00003 0.00000 0.00246 0.00246 -0.01066 D9 1.46850 0.00016 0.00000 0.00701 0.00704 1.47553 D10 -2.74286 0.00014 0.00000 0.00121 0.00120 -2.74166 D11 2.97761 -0.00010 0.00000 -0.00424 -0.00431 2.97330 D12 -0.57768 -0.00014 0.00000 -0.00622 -0.00625 -0.58394 D13 1.48225 0.00000 0.00000 0.00456 0.00447 1.48672 D14 0.01508 0.00002 0.00000 -0.00164 -0.00167 0.01341 D15 2.74297 -0.00002 0.00000 -0.00362 -0.00361 2.73936 D16 -1.48028 0.00013 0.00000 0.00716 0.00711 -1.47317 D17 1.73779 0.00017 0.00000 0.00965 0.00956 1.74736 D18 -1.78815 0.00013 0.00000 0.00710 0.00707 -1.78108 D19 -1.97037 0.00024 0.00000 0.02196 0.02193 -1.94844 D20 2.19847 0.00017 0.00000 0.02381 0.02390 2.22237 D21 0.02473 -0.00022 0.00000 -0.02260 -0.02260 0.00213 D22 -2.69135 -0.00006 0.00000 -0.02300 -0.02304 -2.71439 D23 1.34676 -0.00005 0.00000 -0.02011 -0.02014 1.32663 D24 -1.30402 0.00003 0.00000 -0.01849 -0.01847 -1.32248 D25 2.26309 0.00019 0.00000 -0.01889 -0.01891 2.24418 D26 0.01801 0.00020 0.00000 -0.01600 -0.01600 0.00201 D27 2.73498 -0.00014 0.00000 -0.01974 -0.01969 2.71529 D28 0.01890 0.00002 0.00000 -0.02014 -0.02013 -0.00123 D29 -2.22617 0.00003 0.00000 -0.01725 -0.01723 -2.24340 D30 -2.06408 0.00015 0.00000 0.02186 0.02187 -2.04221 D31 2.12455 0.00007 0.00000 0.02573 0.02575 2.15030 D32 1.98246 -0.00015 0.00000 -0.00324 -0.00332 1.97914 D33 -1.56321 -0.00006 0.00000 -0.00078 -0.00080 -1.56402 D34 -1.97258 -0.00017 0.00000 -0.00296 -0.00289 -1.97547 D35 1.56757 0.00001 0.00000 -0.00322 -0.00319 1.56438 D36 0.12908 -0.00010 0.00000 -0.01545 -0.01551 0.11358 D37 2.01623 0.00008 0.00000 0.02214 0.02213 2.03836 D38 -2.18024 0.00003 0.00000 0.02730 0.02728 -2.15295 D39 -0.27999 0.00022 0.00000 0.03373 0.03379 -0.24620 D40 1.92284 0.00026 0.00000 0.02368 0.02368 1.94652 D41 -2.24830 0.00002 0.00000 0.02463 0.02458 -2.22372 D42 -0.27250 0.00022 0.00000 0.03345 0.03344 -0.23907 D43 -1.74506 -0.00022 0.00000 -0.00037 -0.00032 -1.74538 D44 1.77924 0.00001 0.00000 -0.00089 -0.00086 1.77838 D45 0.12353 -0.00011 0.00000 -0.01533 -0.01532 0.10821 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.053791 0.001800 NO RMS Displacement 0.014095 0.001200 NO Predicted change in Energy=-3.439306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.559882 -0.444908 0.335524 2 6 0 4.967078 -0.396052 0.431794 3 6 0 5.630438 0.813880 0.455969 4 6 0 4.764086 1.670873 2.182294 5 6 0 3.386303 1.626304 2.089702 6 6 0 2.818603 0.716084 0.264371 7 1 0 3.064028 -1.403021 0.488890 8 1 0 5.502518 -1.318196 0.655947 9 1 0 6.686880 0.864959 0.683787 10 1 0 5.304835 2.588951 1.989077 11 1 0 2.817563 2.507303 1.820179 12 1 0 1.740277 0.694694 0.349006 13 1 0 5.266118 1.675526 -0.095116 14 1 0 2.820231 0.881950 2.636304 15 1 0 5.299004 0.962895 2.803752 16 1 0 3.195129 1.603891 -0.233878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411331 0.000000 3 C 2.426161 1.380060 0.000000 4 C 3.055682 2.716180 2.113102 0.000000 5 C 2.719777 3.055721 2.892275 1.381609 0.000000 6 C 1.379296 2.425040 2.820052 2.893951 2.117220 7 H 1.089666 2.153798 3.391488 3.899569 3.441405 8 H 2.153866 1.089629 2.145251 3.436502 3.899243 9 H 3.408102 2.147410 1.081933 2.567519 3.667431 10 H 3.870839 3.383703 2.367976 1.082871 2.148855 11 H 3.386855 3.870077 3.555421 2.149347 1.082713 12 H 2.147053 3.407172 3.893456 3.668418 2.570471 13 H 2.755528 2.158355 1.085752 2.332092 2.882630 14 H 2.757032 3.331982 3.557493 2.146415 1.083178 15 H 3.331457 2.753742 2.375739 1.083319 2.146718 16 H 2.157507 2.753668 2.651553 2.881665 2.331539 6 7 8 9 10 6 C 0.000000 7 H 2.145052 0.000000 8 H 3.390432 2.445677 0.000000 9 H 3.893796 4.278642 2.483879 0.000000 10 H 3.558594 4.817428 4.133051 2.566316 0.000000 11 H 2.372553 4.138080 4.816520 4.354342 2.494336 12 H 1.081853 2.484410 4.277896 4.960842 4.357076 13 H 2.653317 3.829845 3.095538 1.811705 2.275896 14 H 2.377726 3.145142 3.994636 4.331695 3.083182 15 H 3.558337 3.993903 3.139723 2.535752 1.818732 16 H 1.085461 3.095335 3.828109 3.685166 3.219118 11 12 13 14 15 11 H 0.000000 12 H 2.571079 0.000000 13 H 3.218016 3.686574 0.000000 14 H 1.818747 2.536355 3.751371 0.000000 15 H 3.083855 4.331541 2.985357 2.485741 0.000000 16 H 2.275491 1.811901 2.076868 2.983235 3.750247 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 1.266323 0.697077 -0.284880 2 6 0 1.255102 -0.714209 -0.284873 3 6 0 0.368668 -1.412129 0.509928 4 6 0 -1.460707 -0.681174 -0.254463 5 6 0 -1.453272 0.700415 -0.253584 6 6 0 0.390719 1.407836 0.509221 7 1 0 1.857339 1.209497 -1.043497 8 1 0 1.837617 -1.236100 -1.043554 9 1 0 0.247694 -2.481857 0.402092 10 1 0 -1.992654 -1.234724 0.509228 11 1 0 -1.977195 1.259564 0.511351 12 1 0 0.283655 2.478854 0.400298 13 1 0 0.056279 -1.038613 1.480369 14 1 0 -1.284951 1.251986 -1.170487 15 1 0 -1.299467 -1.233712 -1.172223 16 1 0 0.070684 1.038204 1.478332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007220 3.8641761 2.4549516 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 144.0454824256 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.000259 -0.000142 0.023812 Ang= 2.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861403532 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0054 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 0.000177440 -0.000139288 0.000136505 2 6 0.000217754 0.000252894 -0.000038297 3 6 -0.000178537 -0.000389794 -0.000251155 4 6 -0.000084010 0.000185074 0.000173784 5 6 0.000163963 -0.000073356 0.000139491 6 6 -0.000170537 0.000131908 -0.000083456 7 1 -0.000017522 0.000013974 0.000006545 8 1 0.000003595 0.000006917 0.000009660 9 1 -0.000031033 0.000007197 0.000012718 10 1 0.000008118 -0.000001816 -0.000012083 11 1 0.000020932 -0.000038160 -0.000063777 12 1 0.000003370 0.000015702 -0.000056634 13 1 0.000065002 -0.000019316 0.000049222 14 1 -0.000083163 -0.000030810 0.000015838 15 1 0.000007136 -0.000015553 0.000042329 16 1 -0.000102507 0.000094427 -0.000080690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389794 RMS 0.000117314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333353 RMS 0.000055585 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08259 0.00241 0.00861 0.01073 0.01422 Eigenvalues --- 0.01575 0.01830 0.02118 0.02243 0.02375 Eigenvalues --- 0.02582 0.02702 0.03113 0.03333 0.04244 Eigenvalues --- 0.04764 0.04990 0.05291 0.06238 0.06653 Eigenvalues --- 0.07136 0.07370 0.07941 0.08977 0.10628 Eigenvalues --- 0.10785 0.11462 0.13449 0.16768 0.18928 Eigenvalues --- 0.23050 0.24119 0.26142 0.27327 0.27484 Eigenvalues --- 0.27673 0.27941 0.28456 0.45169 0.52471 Eigenvalues --- 0.55618 0.66549 Eigenvectors required to have negative eigenvalues: A28 A32 D25 D22 R17 1 0.23896 -0.23515 0.23442 0.23305 -0.21735 D10 R11 R8 A31 A29 1 0.21416 -0.21245 -0.21194 -0.20745 -0.20718 RFO step: Lambda0=3.287200417D-07 Lambda=-3.35083659D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238567 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66703 0.00004 0.00000 -0.00053 -0.00052 2.66650 R2 2.60649 0.00023 0.00000 0.00107 0.00107 2.60756 R3 2.05917 0.00000 0.00000 -0.00002 -0.00002 2.05915 R4 2.60794 -0.00033 0.00000 -0.00084 -0.00083 2.60710 R5 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 R6 2.04456 -0.00003 0.00000 0.00005 0.00005 2.04461 R7 2.05177 -0.00002 0.00000 -0.00056 -0.00055 2.05122 R8 4.48950 0.00011 0.00000 0.00091 0.00091 4.49041 R9 2.61086 -0.00003 0.00000 0.00027 0.00026 2.61113 R10 2.04633 0.00000 0.00000 -0.00004 -0.00004 2.04629 R11 4.40702 0.00008 0.00000 0.00079 0.00079 4.40781 R12 2.04718 0.00003 0.00000 -0.00011 -0.00011 2.04707 R13 2.04603 -0.00003 0.00000 0.00003 0.00003 2.04606 R14 2.04691 0.00003 0.00000 0.00022 0.00022 2.04713 R15 4.40597 0.00009 0.00000 0.00361 0.00361 4.40958 R16 2.04441 -0.00001 0.00000 0.00010 0.00010 2.04450 R17 4.49325 0.00004 0.00000 0.00137 0.00137 4.49462 R18 2.05122 0.00001 0.00000 0.00047 0.00047 2.05169 R19 5.64151 -0.00002 0.00000 -0.00139 -0.00139 5.64012 A1 2.10626 0.00005 0.00000 0.00077 0.00077 2.10703 A2 2.06525 0.00000 0.00000 0.00029 0.00029 2.06555 A3 2.09764 -0.00005 0.00000 -0.00093 -0.00093 2.09671 A4 2.10692 0.00000 0.00000 -0.00038 -0.00038 2.10655 A5 2.06541 0.00001 0.00000 0.00019 0.00019 2.06560 A6 2.09689 -0.00001 0.00000 0.00015 0.00015 2.09704 A7 2.11114 -0.00002 0.00000 -0.00001 -0.00001 2.11113 A8 2.12420 0.00007 0.00000 0.00135 0.00136 2.12555 A9 1.57604 0.00002 0.00000 0.00146 0.00146 1.57750 A10 1.97910 -0.00003 0.00000 -0.00098 -0.00099 1.97811 A11 1.49590 0.00000 0.00000 -0.00143 -0.00143 1.49447 A12 2.10991 0.00002 0.00000 0.00001 0.00001 2.10992 A13 1.72065 0.00002 0.00000 0.00192 0.00191 1.72256 A14 2.10572 0.00002 0.00000 0.00050 0.00050 2.10622 A15 1.28342 0.00003 0.00000 -0.00096 -0.00096 1.28246 A16 1.99309 -0.00003 0.00000 -0.00049 -0.00049 1.99260 A17 2.11095 0.00001 0.00000 -0.00075 -0.00075 2.11020 A18 2.10541 -0.00001 0.00000 0.00028 0.00027 2.10568 A19 1.72022 0.00004 0.00000 -0.00060 -0.00061 1.71961 A20 1.99354 0.00001 0.00000 0.00008 0.00008 1.99363 A21 1.28353 -0.00006 0.00000 -0.00094 -0.00094 1.28259 A22 2.04143 -0.00001 0.00000 0.00213 0.00213 2.04356 A23 2.11181 0.00004 0.00000 -0.00072 -0.00072 2.11109 A24 1.57769 -0.00006 0.00000 -0.00357 -0.00357 1.57411 A25 2.12434 0.00001 0.00000 0.00167 0.00167 2.12601 A26 1.49474 0.00002 0.00000 0.00234 0.00234 1.49709 A27 1.97995 -0.00004 0.00000 -0.00175 -0.00175 1.97820 A28 1.98298 0.00003 0.00000 0.00334 0.00334 1.98632 A29 1.13182 0.00008 0.00000 0.00079 0.00079 1.13261 A30 1.09831 0.00000 0.00000 -0.00209 -0.00210 1.09621 A31 1.09614 0.00007 0.00000 0.00073 0.00072 1.09686 A32 1.13609 -0.00003 0.00000 -0.00306 -0.00306 1.13302 D1 -0.00064 0.00001 0.00000 0.00018 0.00018 -0.00046 D2 2.96245 0.00000 0.00000 -0.00007 -0.00007 2.96238 D3 -2.96336 -0.00001 0.00000 -0.00053 -0.00053 -2.96389 D4 -0.00027 -0.00001 0.00000 -0.00078 -0.00079 -0.00106 D5 -2.97007 -0.00002 0.00000 -0.00219 -0.00219 -2.97226 D6 -1.48388 -0.00004 0.00000 -0.00157 -0.00157 -1.48545 D7 0.58212 -0.00004 0.00000 0.00056 0.00056 0.58268 D8 -0.01066 0.00000 0.00000 -0.00133 -0.00133 -0.01199 D9 1.47553 -0.00001 0.00000 -0.00072 -0.00072 1.47482 D10 -2.74166 -0.00001 0.00000 0.00141 0.00141 -2.74025 D11 2.97330 -0.00001 0.00000 -0.00076 -0.00076 2.97253 D12 -0.58394 0.00003 0.00000 0.00006 0.00006 -0.58388 D13 1.48672 -0.00003 0.00000 0.00003 0.00003 1.48674 D14 0.01341 -0.00001 0.00000 -0.00050 -0.00051 0.01291 D15 2.73936 0.00004 0.00000 0.00032 0.00032 2.73968 D16 -1.47317 -0.00002 0.00000 0.00029 0.00029 -1.47288 D17 1.74736 -0.00001 0.00000 -0.00072 -0.00072 1.74664 D18 -1.78108 0.00003 0.00000 0.00022 0.00022 -1.78086 D19 -1.94844 -0.00002 0.00000 0.00389 0.00389 -1.94456 D20 2.22237 0.00000 0.00000 0.00396 0.00396 2.22633 D21 0.00213 0.00001 0.00000 -0.00264 -0.00264 -0.00051 D22 -2.71439 -0.00003 0.00000 -0.00159 -0.00159 -2.71598 D23 1.32663 -0.00004 0.00000 -0.00410 -0.00410 1.32253 D24 -1.32248 -0.00004 0.00000 -0.00263 -0.00263 -1.32511 D25 2.24418 -0.00007 0.00000 -0.00157 -0.00158 2.24260 D26 0.00201 -0.00009 0.00000 -0.00408 -0.00408 -0.00207 D27 2.71529 0.00004 0.00000 -0.00271 -0.00271 2.71258 D28 -0.00123 0.00001 0.00000 -0.00165 -0.00165 -0.00289 D29 -2.24340 -0.00001 0.00000 -0.00416 -0.00416 -2.24756 D30 -2.04221 0.00005 0.00000 0.00469 0.00469 -2.03752 D31 2.15030 0.00003 0.00000 0.00518 0.00518 2.15548 D32 1.97914 -0.00005 0.00000 -0.00075 -0.00075 1.97839 D33 -1.56402 -0.00001 0.00000 -0.00071 -0.00072 -1.56473 D34 -1.97547 -0.00003 0.00000 -0.00214 -0.00213 -1.97760 D35 1.56438 -0.00006 0.00000 -0.00095 -0.00095 1.56343 D36 0.11358 0.00002 0.00000 -0.00070 -0.00070 0.11287 D37 2.03836 -0.00002 0.00000 0.00268 0.00268 2.04104 D38 -2.15295 -0.00003 0.00000 0.00205 0.00205 -2.15091 D39 -0.24620 -0.00004 0.00000 0.00144 0.00144 -0.24476 D40 1.94652 -0.00006 0.00000 0.00229 0.00229 1.94881 D41 -2.22372 -0.00001 0.00000 0.00178 0.00178 -2.22194 D42 -0.23907 -0.00005 0.00000 0.00127 0.00127 -0.23780 D43 -1.74538 0.00007 0.00000 0.00054 0.00054 -1.74484 D44 1.77838 0.00004 0.00000 0.00294 0.00294 1.78132 D45 0.10821 0.00002 0.00000 -0.00060 -0.00060 0.10761 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008719 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-1.510847D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.559917 -0.443529 0.336275 2 6 0 4.966904 -0.396434 0.432417 3 6 0 5.631166 0.812518 0.455621 4 6 0 4.763915 1.671887 2.181797 5 6 0 3.386060 1.623328 2.090214 6 6 0 2.818959 0.718272 0.264010 7 1 0 3.062592 -1.400836 0.489825 8 1 0 5.501331 -1.318977 0.657459 9 1 0 6.687542 0.862864 0.684032 10 1 0 5.301962 2.591150 1.986813 11 1 0 2.815178 2.503375 1.822049 12 1 0 1.740446 0.696556 0.346809 13 1 0 5.268810 1.674655 -0.095413 14 1 0 2.822237 0.877336 2.637135 15 1 0 5.301672 0.966661 2.803835 16 1 0 3.194281 1.606307 -0.235276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411053 0.000000 3 C 2.425277 1.379619 0.000000 4 C 3.054594 2.716521 2.114313 0.000000 5 C 2.716326 3.053981 2.893062 1.381749 0.000000 6 C 1.379864 2.425819 2.820303 2.893120 2.115597 7 H 1.089654 2.153722 3.390822 3.898576 3.436778 8 H 2.153754 1.089652 2.144962 3.436954 3.896706 9 H 3.407291 2.147030 1.081959 2.568688 3.668165 10 H 3.868886 3.384387 2.369907 1.082848 2.148965 11 H 3.383254 3.869095 3.557515 2.149040 1.082729 12 H 2.147179 3.407636 3.893968 3.668762 2.570294 13 H 2.755608 2.158509 1.085459 2.332512 2.885194 14 H 2.753691 3.329094 3.557146 2.146802 1.083293 15 H 3.333346 2.755671 2.376223 1.083262 2.147099 16 H 2.159210 2.756624 2.654402 2.882759 2.333447 6 7 8 9 10 6 C 0.000000 7 H 2.144987 0.000000 8 H 3.391211 2.445864 0.000000 9 H 3.894003 4.278120 2.483592 0.000000 10 H 3.555423 4.815777 4.134734 2.569834 0.000000 11 H 2.369407 4.132662 4.814776 4.356784 2.493782 12 H 1.081904 2.483460 4.278216 4.961364 4.354710 13 H 2.654360 3.829954 3.095596 1.810894 2.275242 14 H 2.378452 3.139869 3.990045 4.330751 3.083685 15 H 3.560375 3.996644 3.141805 2.534754 1.818376 16 H 1.085707 3.096130 3.831024 3.687913 3.217129 11 12 13 14 15 11 H 0.000000 12 H 2.568263 0.000000 13 H 3.222383 3.688034 0.000000 14 H 1.818906 2.539399 3.753433 0.000000 15 H 3.083512 4.335004 2.984623 2.486637 0.000000 16 H 2.276189 1.811106 2.080362 2.986731 3.753191 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 1.261540 0.702710 -0.285070 2 6 0 1.258144 -0.708339 -0.285827 3 6 0 0.376611 -1.410924 0.509549 4 6 0 -1.458096 -0.687641 -0.252705 5 6 0 -1.454611 0.694101 -0.255501 6 6 0 0.383125 1.409371 0.510569 7 1 0 1.849121 1.219084 -1.043656 8 1 0 1.842414 -1.226770 -1.045563 9 1 0 0.260634 -2.481164 0.401052 10 1 0 -1.987169 -1.240672 0.513323 11 1 0 -1.981121 1.253097 0.507790 12 1 0 0.272580 2.480185 0.402621 13 1 0 0.062596 -1.040606 1.480363 14 1 0 -1.287949 1.244025 -1.173832 15 1 0 -1.296927 -1.242591 -1.168953 16 1 0 0.065543 1.039753 1.480767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987319 3.8665687 2.4561162 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 144.0484619763 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000027 -0.000120 -0.002319 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860670173 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0054 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 -0.000215429 0.000137951 -0.000111761 2 6 0.000002688 -0.000059083 -0.000025029 3 6 0.000170373 0.000065334 -0.000022860 4 6 -0.000041335 0.000114352 0.000110333 5 6 0.000109242 0.000000610 -0.000009497 6 6 0.000090061 -0.000109881 -0.000005055 7 1 -0.000004630 -0.000003012 0.000023816 8 1 0.000000838 -0.000005754 -0.000000922 9 1 -0.000000368 -0.000005112 0.000026256 10 1 -0.000009203 -0.000007708 -0.000030855 11 1 -0.000022836 0.000001235 -0.000011832 12 1 0.000003863 -0.000003780 0.000027844 13 1 -0.000047207 0.000035321 -0.000028963 14 1 -0.000023548 0.000013388 0.000002474 15 1 -0.000021767 -0.000059515 0.000014334 16 1 0.000009256 -0.000114345 0.000041716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215429 RMS 0.000065057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197660 RMS 0.000034686 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08536 0.00119 0.00876 0.01075 0.01219 Eigenvalues --- 0.01568 0.01806 0.01939 0.02242 0.02336 Eigenvalues --- 0.02585 0.02835 0.03111 0.03375 0.04256 Eigenvalues --- 0.04831 0.04994 0.05272 0.06233 0.06630 Eigenvalues --- 0.07133 0.07290 0.07932 0.08906 0.10627 Eigenvalues --- 0.10792 0.11430 0.13492 0.16758 0.18935 Eigenvalues --- 0.23048 0.24114 0.26144 0.27328 0.27485 Eigenvalues --- 0.27675 0.27940 0.28450 0.45173 0.52741 Eigenvalues --- 0.55628 0.66545 Eigenvectors required to have negative eigenvalues: D22 R8 D25 R11 A28 1 0.24760 -0.23576 0.23484 -0.22949 0.22485 A32 R17 A29 A31 A22 1 -0.22252 -0.21406 -0.20924 -0.20646 0.20064 RFO step: Lambda0=1.065177600D-07 Lambda=-9.25520972D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144830 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66650 0.00010 0.00000 0.00008 0.00008 2.66658 R2 2.60756 -0.00020 0.00000 -0.00029 -0.00029 2.60727 R3 2.05915 0.00001 0.00000 0.00003 0.00003 2.05918 R4 2.60710 0.00012 0.00000 0.00030 0.00030 2.60741 R5 2.05914 0.00001 0.00000 0.00001 0.00001 2.05916 R6 2.04461 0.00000 0.00000 -0.00004 -0.00004 2.04457 R7 2.05122 0.00003 0.00000 0.00019 0.00019 2.05141 R8 4.49041 0.00004 0.00000 0.00101 0.00101 4.49142 R9 2.61113 -0.00004 0.00000 0.00000 0.00000 2.61113 R10 2.04629 -0.00001 0.00000 -0.00004 -0.00004 2.04625 R11 4.40781 0.00001 0.00000 0.00016 0.00016 4.40797 R12 2.04707 0.00001 0.00000 0.00010 0.00010 2.04717 R13 2.04606 0.00002 0.00000 0.00007 0.00007 2.04613 R14 2.04713 0.00002 0.00000 0.00003 0.00003 2.04716 R15 4.40958 -0.00001 0.00000 -0.00092 -0.00092 4.40866 R16 2.04450 0.00000 0.00000 0.00005 0.00005 2.04455 R17 4.49462 0.00002 0.00000 -0.00147 -0.00147 4.49315 R18 2.05169 -0.00006 0.00000 -0.00033 -0.00033 2.05136 R19 5.64012 0.00002 0.00000 0.00168 0.00168 5.64180 A1 2.10703 -0.00001 0.00000 -0.00016 -0.00016 2.10687 A2 2.06555 0.00000 0.00000 -0.00007 -0.00006 2.06548 A3 2.09671 0.00000 0.00000 0.00016 0.00016 2.09687 A4 2.10655 0.00002 0.00000 0.00021 0.00021 2.10676 A5 2.06560 -0.00001 0.00000 -0.00009 -0.00009 2.06551 A6 2.09704 -0.00001 0.00000 -0.00015 -0.00015 2.09688 A7 2.11113 0.00002 0.00000 -0.00006 -0.00006 2.11107 A8 2.12555 -0.00005 0.00000 -0.00034 -0.00034 2.12521 A9 1.57750 0.00002 0.00000 -0.00105 -0.00105 1.57645 A10 1.97811 0.00004 0.00000 0.00036 0.00036 1.97847 A11 1.49447 0.00000 0.00000 0.00087 0.00087 1.49534 A12 2.10992 0.00001 0.00000 0.00007 0.00007 2.10998 A13 1.72256 0.00000 0.00000 -0.00131 -0.00131 1.72125 A14 2.10622 -0.00003 0.00000 -0.00045 -0.00045 2.10577 A15 1.28246 -0.00002 0.00000 0.00014 0.00014 1.28260 A16 1.99260 0.00004 0.00000 0.00058 0.00058 1.99318 A17 2.11020 -0.00001 0.00000 -0.00004 -0.00004 2.11017 A18 2.10568 0.00003 0.00000 0.00013 0.00013 2.10581 A19 1.71961 0.00002 0.00000 0.00133 0.00133 1.72094 A20 1.99363 -0.00002 0.00000 -0.00018 -0.00018 1.99345 A21 1.28259 0.00002 0.00000 -0.00040 -0.00040 1.28219 A22 2.04356 -0.00005 0.00000 -0.00095 -0.00095 2.04261 A23 2.11109 -0.00001 0.00000 -0.00003 -0.00003 2.11106 A24 1.57411 0.00005 0.00000 0.00220 0.00220 1.57631 A25 2.12601 -0.00002 0.00000 -0.00059 -0.00059 2.12542 A26 1.49709 -0.00001 0.00000 -0.00146 -0.00146 1.49562 A27 1.97820 0.00002 0.00000 0.00042 0.00042 1.97861 A28 1.98632 -0.00003 0.00000 -0.00039 -0.00039 1.98593 A29 1.13261 0.00002 0.00000 -0.00021 -0.00021 1.13240 A30 1.09621 0.00003 0.00000 0.00053 0.00052 1.09674 A31 1.09686 0.00001 0.00000 -0.00057 -0.00058 1.09629 A32 1.13302 0.00004 0.00000 0.00029 0.00029 1.13331 D1 -0.00046 0.00001 0.00000 0.00022 0.00022 -0.00024 D2 2.96238 -0.00001 0.00000 0.00000 -0.00001 2.96237 D3 -2.96389 0.00003 0.00000 0.00063 0.00063 -2.96326 D4 -0.00106 0.00001 0.00000 0.00040 0.00040 -0.00065 D5 -2.97226 0.00002 0.00000 0.00066 0.00066 -2.97159 D6 -1.48545 0.00003 0.00000 0.00028 0.00028 -1.48516 D7 0.58268 0.00003 0.00000 0.00116 0.00116 0.58384 D8 -0.01199 -0.00001 0.00000 0.00022 0.00022 -0.01177 D9 1.47482 0.00001 0.00000 -0.00016 -0.00016 1.47466 D10 -2.74025 0.00001 0.00000 0.00072 0.00072 -2.73952 D11 2.97253 -0.00003 0.00000 -0.00021 -0.00021 2.97232 D12 -0.58388 0.00000 0.00000 -0.00023 -0.00023 -0.58410 D13 1.48674 -0.00004 0.00000 -0.00060 -0.00060 1.48615 D14 0.01291 0.00000 0.00000 0.00001 0.00001 0.01292 D15 2.73968 0.00002 0.00000 0.00000 0.00000 2.73968 D16 -1.47288 -0.00002 0.00000 -0.00037 -0.00037 -1.47326 D17 1.74664 -0.00001 0.00000 0.00008 0.00008 1.74672 D18 -1.78086 0.00001 0.00000 -0.00001 -0.00001 -1.78087 D19 -1.94456 0.00002 0.00000 -0.00225 -0.00225 -1.94681 D20 2.22633 0.00000 0.00000 -0.00225 -0.00225 2.22408 D21 -0.00051 -0.00001 0.00000 0.00130 0.00130 0.00079 D22 -2.71598 -0.00001 0.00000 0.00159 0.00159 -2.71439 D23 1.32253 0.00002 0.00000 0.00161 0.00161 1.32414 D24 -1.32511 0.00001 0.00000 0.00189 0.00190 -1.32322 D25 2.24260 0.00001 0.00000 0.00219 0.00219 2.24479 D26 -0.00207 0.00004 0.00000 0.00220 0.00220 0.00014 D27 2.71258 0.00003 0.00000 0.00198 0.00198 2.71456 D28 -0.00289 0.00003 0.00000 0.00227 0.00227 -0.00062 D29 -2.24756 0.00006 0.00000 0.00229 0.00229 -2.24527 D30 -2.03752 0.00001 0.00000 -0.00211 -0.00210 -2.03962 D31 2.15548 0.00000 0.00000 -0.00251 -0.00251 2.15297 D32 1.97839 -0.00002 0.00000 0.00002 0.00002 1.97841 D33 -1.56473 0.00002 0.00000 0.00056 0.00056 -1.56417 D34 -1.97760 -0.00002 0.00000 0.00000 0.00000 -1.97760 D35 1.56343 -0.00002 0.00000 0.00024 0.00024 1.56367 D36 0.11287 -0.00001 0.00000 0.00117 0.00117 0.11404 D37 2.04104 0.00003 0.00000 -0.00194 -0.00194 2.03910 D38 -2.15091 0.00002 0.00000 -0.00232 -0.00232 -2.15323 D39 -0.24476 0.00001 0.00000 -0.00257 -0.00257 -0.24733 D40 1.94881 0.00001 0.00000 -0.00216 -0.00216 1.94664 D41 -2.22194 0.00000 0.00000 -0.00232 -0.00232 -2.22426 D42 -0.23780 0.00001 0.00000 -0.00257 -0.00257 -0.24037 D43 -1.74484 -0.00004 0.00000 -0.00109 -0.00109 -1.74593 D44 1.78132 -0.00002 0.00000 -0.00055 -0.00055 1.78077 D45 0.10761 0.00000 0.00000 0.00118 0.00118 0.10879 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005281 0.001800 NO RMS Displacement 0.001448 0.001200 NO Predicted change in Energy=-4.094786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.560136 -0.443979 0.336159 2 6 0 4.967172 -0.396082 0.431791 3 6 0 5.631038 0.813260 0.455547 4 6 0 4.764023 1.671145 2.182399 5 6 0 3.386181 1.624588 2.089578 6 6 0 2.818722 0.717398 0.264690 7 1 0 3.063468 -1.401617 0.489885 8 1 0 5.502153 -1.318457 0.656246 9 1 0 6.687420 0.863832 0.683781 10 1 0 5.303606 2.589675 1.988305 11 1 0 2.816894 2.505313 1.820110 12 1 0 1.740274 0.695202 0.348501 13 1 0 5.267922 1.675442 -0.095118 14 1 0 2.820576 0.880131 2.636787 15 1 0 5.299878 0.964250 2.804272 16 1 0 3.193510 1.605032 -0.235332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411095 0.000000 3 C 2.425600 1.379780 0.000000 4 C 3.054782 2.716492 2.114166 0.000000 5 C 2.717298 3.054652 2.892696 1.381750 0.000000 6 C 1.379710 2.425613 2.820414 2.893344 2.115471 7 H 1.089670 2.153732 3.391058 3.898507 3.438179 8 H 2.153740 1.089660 2.145019 3.436815 3.897857 9 H 3.407508 2.147122 1.081938 2.568475 3.667859 10 H 3.869409 3.383884 2.369010 1.082829 2.148992 11 H 3.384205 3.869008 3.555908 2.149047 1.082764 12 H 2.147041 3.407450 3.894027 3.668611 2.569848 13 H 2.755807 2.158540 1.085561 2.332598 2.883822 14 H 2.755559 3.331457 3.558226 2.146895 1.083311 15 H 3.331875 2.754971 2.376758 1.083313 2.146874 16 H 2.158578 2.755973 2.654385 2.883801 2.332962 6 7 8 9 10 6 C 0.000000 7 H 2.144957 0.000000 8 H 3.390991 2.445766 0.000000 9 H 3.894085 4.278186 2.483546 0.000000 10 H 3.556813 4.816004 4.133678 2.568124 0.000000 11 H 2.369805 4.134537 4.815227 4.355074 2.493820 12 H 1.081928 2.483442 4.277997 4.961361 4.356067 13 H 2.654409 3.830161 3.095616 1.811179 2.275467 14 H 2.377674 3.142381 3.993392 4.332087 3.083586 15 H 3.559009 3.994401 3.140968 2.536107 1.818742 16 H 1.085532 3.095608 3.830343 3.688028 3.219719 11 12 13 14 15 11 H 0.000000 12 H 2.569289 0.000000 13 H 3.219366 3.688085 0.000000 14 H 1.818844 2.537224 3.753042 0.000000 15 H 3.083611 4.332895 2.985512 2.486375 0.000000 16 H 2.275343 1.811228 2.080337 2.985570 3.753210 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 1.262249 0.702148 -0.285107 2 6 0 1.258080 -0.708941 -0.285191 3 6 0 0.375562 -1.410998 0.509838 4 6 0 -1.458145 -0.687162 -0.253889 5 6 0 -1.454863 0.694584 -0.254203 6 6 0 0.383805 1.409403 0.509704 7 1 0 1.850243 1.217784 -1.043898 8 1 0 1.842507 -1.227970 -1.044409 9 1 0 0.259154 -2.481180 0.401434 10 1 0 -1.987391 -1.241699 0.510902 11 1 0 -1.980774 1.252112 0.510622 12 1 0 0.273354 2.480161 0.400854 13 1 0 0.061290 -1.040000 1.480423 14 1 0 -1.289409 1.246314 -1.171691 15 1 0 -1.295876 -1.240053 -1.171248 16 1 0 0.066775 1.040330 1.480095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992036 3.8661103 2.4556965 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 144.0472480471 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000036 0.000195 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860235496 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0054 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 -0.000029804 -0.000005490 -0.000016690 2 6 0.000035867 0.000017574 -0.000008234 3 6 0.000027445 -0.000028717 -0.000037189 4 6 -0.000032234 0.000044056 0.000042311 5 6 0.000040586 -0.000015846 -0.000008641 6 6 -0.000031157 -0.000012100 -0.000016336 7 1 -0.000000401 0.000000043 0.000017838 8 1 0.000001179 -0.000002426 -0.000006815 9 1 -0.000003771 0.000001011 0.000014804 10 1 0.000001327 -0.000006077 -0.000004300 11 1 -0.000010361 -0.000002885 -0.000000155 12 1 0.000006704 0.000011329 0.000010964 13 1 -0.000006908 0.000001747 -0.000005124 14 1 -0.000005225 0.000005775 -0.000003737 15 1 0.000000864 -0.000008528 0.000017659 16 1 0.000005886 0.000000535 0.000003646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044056 RMS 0.000018031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040647 RMS 0.000007966 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08562 0.00183 0.00857 0.01018 0.01178 Eigenvalues --- 0.01564 0.01752 0.01897 0.02232 0.02325 Eigenvalues --- 0.02608 0.02880 0.03082 0.03383 0.04276 Eigenvalues --- 0.04822 0.04961 0.05296 0.06226 0.06565 Eigenvalues --- 0.07065 0.07201 0.07935 0.08866 0.10624 Eigenvalues --- 0.10794 0.11405 0.13518 0.16744 0.18970 Eigenvalues --- 0.23044 0.24105 0.26144 0.27328 0.27486 Eigenvalues --- 0.27675 0.27941 0.28444 0.45164 0.52830 Eigenvalues --- 0.55650 0.66552 Eigenvectors required to have negative eigenvalues: R8 R11 D22 D25 A28 1 -0.25234 -0.24271 0.24213 0.22468 0.21936 A32 A29 R17 A31 A22 1 -0.21666 -0.21185 -0.20990 -0.20758 0.20310 RFO step: Lambda0=1.847958451D-08 Lambda=-8.08274264D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024291 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66658 0.00004 0.00000 -0.00001 -0.00001 2.66658 R2 2.60727 0.00001 0.00000 0.00008 0.00008 2.60735 R3 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R4 2.60741 -0.00001 0.00000 0.00001 0.00001 2.60742 R5 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R6 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04456 R7 2.05141 0.00001 0.00000 -0.00002 -0.00002 2.05139 R8 4.49142 0.00003 0.00000 0.00051 0.00051 4.49193 R9 2.61113 -0.00002 0.00000 0.00002 0.00002 2.61115 R10 2.04625 0.00000 0.00000 -0.00003 -0.00003 2.04622 R11 4.40797 0.00001 0.00000 0.00009 0.00009 4.40806 R12 2.04717 0.00001 0.00000 0.00005 0.00005 2.04721 R13 2.04613 0.00000 0.00000 0.00004 0.00004 2.04617 R14 2.04716 0.00000 0.00000 0.00003 0.00003 2.04720 R15 4.40866 0.00000 0.00000 0.00013 0.00013 4.40879 R16 2.04455 -0.00001 0.00000 0.00001 0.00001 2.04456 R17 4.49315 0.00000 0.00000 -0.00027 -0.00027 4.49288 R18 2.05136 0.00000 0.00000 0.00005 0.00005 2.05141 R19 5.64180 0.00000 0.00000 0.00033 0.00033 5.64213 A1 2.10687 0.00000 0.00000 0.00003 0.00003 2.10690 A2 2.06548 0.00000 0.00000 -0.00007 -0.00007 2.06541 A3 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09685 A4 2.10676 0.00000 0.00000 0.00005 0.00005 2.10681 A5 2.06551 0.00000 0.00000 -0.00004 -0.00004 2.06547 A6 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09685 A7 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A8 2.12521 0.00000 0.00000 -0.00003 -0.00003 2.12518 A9 1.57645 0.00001 0.00000 0.00002 0.00002 1.57647 A10 1.97847 0.00001 0.00000 0.00011 0.00011 1.97858 A11 1.49534 0.00000 0.00000 -0.00012 -0.00012 1.49521 A12 2.10998 0.00000 0.00000 0.00006 0.00006 2.11005 A13 1.72125 0.00000 0.00000 -0.00017 -0.00017 1.72108 A14 2.10577 0.00000 0.00000 -0.00007 -0.00007 2.10570 A15 1.28260 0.00000 0.00000 -0.00013 -0.00013 1.28247 A16 1.99318 0.00000 0.00000 0.00009 0.00009 1.99327 A17 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A18 2.10581 0.00000 0.00000 -0.00001 -0.00001 2.10580 A19 1.72094 0.00001 0.00000 0.00033 0.00033 1.72127 A20 1.99345 -0.00001 0.00000 -0.00014 -0.00014 1.99330 A21 1.28219 0.00000 0.00000 -0.00009 -0.00009 1.28211 A22 2.04261 -0.00001 0.00000 0.00014 0.00014 2.04275 A23 2.11106 0.00001 0.00000 -0.00003 -0.00003 2.11102 A24 1.57631 0.00000 0.00000 0.00021 0.00021 1.57652 A25 2.12542 0.00000 0.00000 -0.00007 -0.00007 2.12536 A26 1.49562 -0.00001 0.00000 -0.00037 -0.00037 1.49525 A27 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A28 1.98593 0.00000 0.00000 0.00037 0.00037 1.98630 A29 1.13240 0.00002 0.00000 0.00008 0.00008 1.13248 A30 1.09674 0.00001 0.00000 -0.00021 -0.00021 1.09652 A31 1.09629 0.00001 0.00000 -0.00011 -0.00011 1.09618 A32 1.13331 0.00000 0.00000 -0.00039 -0.00039 1.13292 D1 -0.00024 0.00001 0.00000 0.00030 0.00030 0.00006 D2 2.96237 0.00000 0.00000 0.00023 0.00023 2.96260 D3 -2.96326 0.00001 0.00000 0.00066 0.00066 -2.96261 D4 -0.00065 0.00001 0.00000 0.00059 0.00059 -0.00006 D5 -2.97159 0.00001 0.00000 0.00013 0.00013 -2.97146 D6 -1.48516 0.00001 0.00000 -0.00017 -0.00017 -1.48534 D7 0.58384 0.00000 0.00000 0.00041 0.00041 0.58425 D8 -0.01177 0.00000 0.00000 -0.00024 -0.00024 -0.01201 D9 1.47466 0.00000 0.00000 -0.00054 -0.00054 1.47411 D10 -2.73952 -0.00001 0.00000 0.00004 0.00004 -2.73948 D11 2.97232 -0.00001 0.00000 -0.00052 -0.00052 2.97180 D12 -0.58410 0.00000 0.00000 -0.00028 -0.00028 -0.58439 D13 1.48615 -0.00002 0.00000 -0.00039 -0.00039 1.48575 D14 0.01292 -0.00001 0.00000 -0.00045 -0.00045 0.01247 D15 2.73968 0.00001 0.00000 -0.00021 -0.00021 2.73947 D16 -1.47326 -0.00001 0.00000 -0.00032 -0.00032 -1.47358 D17 1.74672 0.00000 0.00000 0.00001 0.00001 1.74673 D18 -1.78087 0.00001 0.00000 0.00021 0.00021 -1.78066 D19 -1.94681 0.00000 0.00000 -0.00009 -0.00009 -1.94690 D20 2.22408 0.00000 0.00000 -0.00010 -0.00010 2.22399 D21 0.00079 -0.00001 0.00000 -0.00026 -0.00026 0.00053 D22 -2.71439 0.00000 0.00000 0.00030 0.00030 -2.71409 D23 1.32414 0.00000 0.00000 -0.00017 -0.00017 1.32397 D24 -1.32322 -0.00001 0.00000 -0.00001 -0.00001 -1.32322 D25 2.24479 0.00000 0.00000 0.00056 0.00056 2.24535 D26 0.00014 0.00000 0.00000 0.00009 0.00009 0.00022 D27 2.71456 0.00000 0.00000 -0.00001 -0.00001 2.71456 D28 -0.00062 0.00001 0.00000 0.00056 0.00056 -0.00006 D29 -2.24527 0.00001 0.00000 0.00009 0.00009 -2.24518 D30 -2.03962 0.00000 0.00000 0.00001 0.00001 -2.03961 D31 2.15297 0.00000 0.00000 -0.00009 -0.00009 2.15288 D32 1.97841 -0.00001 0.00000 -0.00012 -0.00012 1.97829 D33 -1.56417 0.00000 0.00000 0.00012 0.00012 -1.56406 D34 -1.97760 -0.00001 0.00000 -0.00042 -0.00042 -1.97802 D35 1.56367 -0.00001 0.00000 0.00009 0.00009 1.56376 D36 0.11404 0.00000 0.00000 0.00020 0.00020 0.11424 D37 2.03910 0.00001 0.00000 -0.00010 -0.00009 2.03900 D38 -2.15323 0.00001 0.00000 -0.00022 -0.00022 -2.15345 D39 -0.24733 0.00000 0.00000 -0.00044 -0.00044 -0.24777 D40 1.94664 0.00000 0.00000 -0.00030 -0.00030 1.94634 D41 -2.22426 0.00001 0.00000 -0.00034 -0.00034 -2.22460 D42 -0.24037 0.00000 0.00000 -0.00046 -0.00046 -0.24082 D43 -1.74593 0.00000 0.00000 -0.00032 -0.00032 -1.74625 D44 1.78077 -0.00001 0.00000 -0.00005 -0.00005 1.78072 D45 0.10879 0.00000 0.00000 0.00021 0.00021 0.10900 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-3.117452D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3768 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3817 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,13) 2.3326 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,16) 2.333 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(6,14) 2.3777 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0855 -DE/DX = 0.0 ! ! R19 R(13,15) 2.9855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7147 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1416 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7086 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3448 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1424 -DE/DX = 0.0 ! ! A7 A(2,3,9) 120.9556 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.7657 -DE/DX = 0.0 ! ! A9 A(2,3,15) 90.3241 -DE/DX = 0.0 ! ! A10 A(9,3,13) 113.3582 -DE/DX = 0.0 ! ! A11 A(9,3,15) 85.6764 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.8932 -DE/DX = 0.0 ! ! A13 A(5,4,13) 98.6203 -DE/DX = 0.0 ! ! A14 A(5,4,15) 120.6519 -DE/DX = 0.0 ! ! A15 A(10,4,13) 73.4876 -DE/DX = 0.0 ! ! A16 A(10,4,15) 114.2006 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.9037 -DE/DX = 0.0 ! ! A18 A(4,5,14) 120.654 -DE/DX = 0.0 ! ! A19 A(4,5,16) 98.6026 -DE/DX = 0.0 ! ! A20 A(11,5,14) 114.216 -DE/DX = 0.0 ! ! A21 A(11,5,16) 73.4642 -DE/DX = 0.0 ! ! A22 A(14,5,16) 117.033 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.9547 -DE/DX = 0.0 ! ! A24 A(1,6,14) 90.3159 -DE/DX = 0.0 ! ! A25 A(1,6,16) 121.7779 -DE/DX = 0.0 ! ! A26 A(12,6,14) 85.6929 -DE/DX = 0.0 ! ! A27 A(12,6,16) 113.3661 -DE/DX = 0.0 ! ! A28 A(14,6,16) 113.7852 -DE/DX = 0.0 ! ! A29 A(3,13,4) 64.8817 -DE/DX = 0.0 ! ! A30 A(5,14,6) 62.8384 -DE/DX = 0.0 ! ! A31 A(3,15,4) 62.8125 -DE/DX = 0.0 ! ! A32 A(5,16,6) 64.9338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7313 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7825 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0374 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) -170.2596 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -85.0936 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 33.4515 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.6743 -DE/DX = 0.0 ! ! D9 D(7,1,6,14) 84.4918 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -156.9631 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 170.3015 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -33.4666 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 85.1499 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 0.7402 -DE/DX = 0.0 ! ! D15 D(8,2,3,13) 156.9721 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -84.4114 -DE/DX = 0.0 ! ! D17 D(2,3,13,4) 100.0796 -DE/DX = 0.0 ! ! D18 D(9,3,13,4) -102.0365 -DE/DX = 0.0 ! ! D19 D(2,3,15,4) -111.5438 -DE/DX = 0.0 ! ! D20 D(9,3,15,4) 127.4305 -DE/DX = 0.0 ! ! D21 D(10,4,5,11) 0.0453 -DE/DX = 0.0 ! ! D22 D(10,4,5,14) -155.5232 -DE/DX = 0.0 ! ! D23 D(10,4,5,16) 75.8677 -DE/DX = 0.0 ! ! D24 D(13,4,5,11) -75.8147 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 128.6169 -DE/DX = 0.0 ! ! D26 D(13,4,5,16) 0.0078 -DE/DX = 0.0 ! ! D27 D(15,4,5,11) 155.5331 -DE/DX = 0.0 ! ! D28 D(15,4,5,14) -0.0353 -DE/DX = 0.0 ! ! D29 D(15,4,5,16) -128.6444 -DE/DX = 0.0 ! ! D30 D(5,4,13,3) -116.8618 -DE/DX = 0.0 ! ! D31 D(10,4,13,3) 123.356 -DE/DX = 0.0 ! ! D32 D(5,4,15,3) 113.3545 -DE/DX = 0.0 ! ! D33 D(10,4,15,3) -89.6204 -DE/DX = 0.0 ! ! D34 D(4,5,14,6) -113.3084 -DE/DX = 0.0 ! ! D35 D(11,5,14,6) 89.5919 -DE/DX = 0.0 ! ! D36 D(16,5,14,6) 6.534 -DE/DX = 0.0 ! ! D37 D(4,5,16,6) 116.8317 -DE/DX = 0.0 ! ! D38 D(11,5,16,6) -123.3708 -DE/DX = 0.0 ! ! D39 D(14,5,16,6) -14.1709 -DE/DX = 0.0 ! ! D40 D(1,6,14,5) 111.5344 -DE/DX = 0.0 ! ! D41 D(12,6,14,5) -127.4408 -DE/DX = 0.0 ! ! D42 D(16,6,14,5) -13.772 -DE/DX = 0.0 ! ! D43 D(1,6,16,5) -100.0343 -DE/DX = 0.0 ! ! D44 D(12,6,16,5) 102.0308 -DE/DX = 0.0 ! ! D45 D(14,6,16,5) 6.2334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.560136 -0.443979 0.336159 2 6 0 4.967172 -0.396082 0.431791 3 6 0 5.631038 0.813260 0.455547 4 6 0 4.764023 1.671145 2.182399 5 6 0 3.386181 1.624588 2.089578 6 6 0 2.818722 0.717398 0.264690 7 1 0 3.063468 -1.401617 0.489885 8 1 0 5.502153 -1.318457 0.656246 9 1 0 6.687420 0.863832 0.683781 10 1 0 5.303606 2.589675 1.988305 11 1 0 2.816894 2.505313 1.820110 12 1 0 1.740274 0.695202 0.348501 13 1 0 5.267922 1.675442 -0.095118 14 1 0 2.820576 0.880131 2.636787 15 1 0 5.299878 0.964250 2.804272 16 1 0 3.193510 1.605032 -0.235332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411095 0.000000 3 C 2.425600 1.379780 0.000000 4 C 3.054782 2.716492 2.114166 0.000000 5 C 2.717298 3.054652 2.892696 1.381750 0.000000 6 C 1.379710 2.425613 2.820414 2.893344 2.115471 7 H 1.089670 2.153732 3.391058 3.898507 3.438179 8 H 2.153740 1.089660 2.145019 3.436815 3.897857 9 H 3.407508 2.147122 1.081938 2.568475 3.667859 10 H 3.869409 3.383884 2.369010 1.082829 2.148992 11 H 3.384205 3.869008 3.555908 2.149047 1.082764 12 H 2.147041 3.407450 3.894027 3.668611 2.569848 13 H 2.755807 2.158540 1.085561 2.332598 2.883822 14 H 2.755559 3.331457 3.558226 2.146895 1.083311 15 H 3.331875 2.754971 2.376758 1.083313 2.146874 16 H 2.158578 2.755973 2.654385 2.883801 2.332962 6 7 8 9 10 6 C 0.000000 7 H 2.144957 0.000000 8 H 3.390991 2.445766 0.000000 9 H 3.894085 4.278186 2.483546 0.000000 10 H 3.556813 4.816004 4.133678 2.568124 0.000000 11 H 2.369805 4.134537 4.815227 4.355074 2.493820 12 H 1.081928 2.483442 4.277997 4.961361 4.356067 13 H 2.654409 3.830161 3.095616 1.811179 2.275467 14 H 2.377674 3.142381 3.993392 4.332087 3.083586 15 H 3.559009 3.994401 3.140968 2.536107 1.818742 16 H 1.085532 3.095608 3.830343 3.688028 3.219719 11 12 13 14 15 11 H 0.000000 12 H 2.569289 0.000000 13 H 3.219366 3.688085 0.000000 14 H 1.818844 2.537224 3.753042 0.000000 15 H 3.083611 4.332895 2.985512 2.486375 0.000000 16 H 2.275343 1.811228 2.080337 2.985570 3.753210 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 1.262249 0.702148 -0.285107 2 6 0 1.258080 -0.708941 -0.285191 3 6 0 0.375562 -1.410998 0.509838 4 6 0 -1.458145 -0.687162 -0.253889 5 6 0 -1.454863 0.694584 -0.254203 6 6 0 0.383805 1.409403 0.509704 7 1 0 1.850243 1.217784 -1.043898 8 1 0 1.842507 -1.227970 -1.044409 9 1 0 0.259154 -2.481180 0.401434 10 1 0 -1.987391 -1.241699 0.510902 11 1 0 -1.980774 1.252112 0.510622 12 1 0 0.273354 2.480161 0.400854 13 1 0 0.061290 -1.040000 1.480423 14 1 0 -1.289409 1.246314 -1.171691 15 1 0 -1.295876 -1.240053 -1.171248 16 1 0 0.066775 1.040330 1.480095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992036 3.8661103 2.4556965 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21011 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280371 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268560 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862504 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850802 0.000000 0.000000 0.000000 14 H 0.000000 0.856131 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.850782 Mulliken charges: 1 1 C -0.153805 2 C -0.153990 3 C -0.268341 4 C -0.280291 5 C -0.280371 6 C -0.268560 7 H 0.137496 8 H 0.137514 9 H 0.134647 10 H 0.137447 11 H 0.137447 12 H 0.134666 13 H 0.149198 14 H 0.143869 15 H 0.143857 16 H 0.149218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016309 2 C -0.016476 3 C 0.015504 4 C 0.001013 5 C 0.000946 6 C 0.015323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= 0.0005 Z= 0.1481 Tot= 0.5514 N-N= 1.440472480471D+02 E-N=-2.461443566121D+02 KE=-2.102710512736D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C6H10|LY2112|16-Dec-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,3.5601362691,-0.4439787436,0.3361 591567|C,4.9671723137,-0.3960824369,0.4317909712|C,5.6310378594,0.8132 602604,0.4555468947|C,4.764023457,1.6711454159,2.1823987853|C,3.386181 0756,1.624588196,2.0895779072|C,2.8187222447,0.717398248,0.264689848|H ,3.063468341,-1.4016169413,0.4898850862|H,5.5021527078,-1.3184565381,0 .6562459652|H,6.6874196549,0.8638322279,0.6837808494|H,5.3036055246,2. 58967528,1.9883051842|H,2.8168940724,2.5053131436,1.8201098777|H,1.740 2735942,0.6952018168,0.3485011917|H,5.2679216275,1.6754418949,-0.09511 80781|H,2.8205764256,0.8801306765,2.6367873129|H,5.2998776516,0.964250 1089,2.8042724565|H,3.193509671,1.605031631,-0.2353321386||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.359e-009|RMSF=1.803e-005|D ipole=-0.0125448,0.1957433,0.0926393|PG=C01 [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 16 10:57:10 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.5601362691,-0.4439787436,0.3361591567 C,0,4.9671723137,-0.3960824369,0.4317909712 C,0,5.6310378594,0.8132602604,0.4555468947 C,0,4.764023457,1.6711454159,2.1823987853 C,0,3.3861810756,1.624588196,2.0895779072 C,0,2.8187222447,0.717398248,0.264689848 H,0,3.063468341,-1.4016169413,0.4898850862 H,0,5.5021527078,-1.3184565381,0.6562459652 H,0,6.6874196549,0.8638322279,0.6837808494 H,0,5.3036055246,2.58967528,1.9883051842 H,0,2.8168940724,2.5053131436,1.8201098777 H,0,1.7402735942,0.6952018168,0.3485011917 H,0,5.2679216275,1.6754418949,-0.0951180781 H,0,2.8205764256,0.8801306765,2.6367873129 H,0,5.2998776516,0.9642501089,2.8042724565 H,0,3.193509671,1.605031631,-0.2353321386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3768 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3817 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.3326 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.333 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.3777 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0855 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.9855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7147 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3434 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1416 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3448 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1424 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 120.9556 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 121.7657 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 90.3241 calculate D2E/DX2 analytically ! ! A10 A(9,3,13) 113.3582 calculate D2E/DX2 analytically ! ! A11 A(9,3,15) 85.6764 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.8932 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 98.6203 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 120.6519 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 73.4876 calculate D2E/DX2 analytically ! ! A16 A(10,4,15) 114.2006 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.9037 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 120.654 calculate D2E/DX2 analytically ! ! A19 A(4,5,16) 98.6026 calculate D2E/DX2 analytically ! ! A20 A(11,5,14) 114.216 calculate D2E/DX2 analytically ! ! A21 A(11,5,16) 73.4642 calculate D2E/DX2 analytically ! ! A22 A(14,5,16) 117.033 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.9547 calculate D2E/DX2 analytically ! ! A24 A(1,6,14) 90.3159 calculate D2E/DX2 analytically ! ! A25 A(1,6,16) 121.7779 calculate D2E/DX2 analytically ! ! A26 A(12,6,14) 85.6929 calculate D2E/DX2 analytically ! ! A27 A(12,6,16) 113.3661 calculate D2E/DX2 analytically ! ! A28 A(14,6,16) 113.7852 calculate D2E/DX2 analytically ! ! A29 A(3,13,4) 64.8817 calculate D2E/DX2 analytically ! ! A30 A(5,14,6) 62.8384 calculate D2E/DX2 analytically ! ! A31 A(3,15,4) 62.8125 calculate D2E/DX2 analytically ! ! A32 A(5,16,6) 64.9338 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7313 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7825 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0374 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,12) -170.2596 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -85.0936 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 33.4515 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.6743 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,14) 84.4918 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -156.9631 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) 170.3015 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -33.4666 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 85.1499 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) 0.7402 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,13) 156.9721 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -84.4114 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,4) 100.0796 calculate D2E/DX2 analytically ! ! D18 D(9,3,13,4) -102.0365 calculate D2E/DX2 analytically ! ! D19 D(2,3,15,4) -111.5438 calculate D2E/DX2 analytically ! ! D20 D(9,3,15,4) 127.4305 calculate D2E/DX2 analytically ! ! D21 D(10,4,5,11) 0.0453 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,14) -155.5232 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,16) 75.8677 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,11) -75.8147 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 128.6169 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,16) 0.0078 calculate D2E/DX2 analytically ! ! D27 D(15,4,5,11) 155.5331 calculate D2E/DX2 analytically ! ! D28 D(15,4,5,14) -0.0353 calculate D2E/DX2 analytically ! ! D29 D(15,4,5,16) -128.6444 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,3) -116.8618 calculate D2E/DX2 analytically ! ! D31 D(10,4,13,3) 123.356 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,3) 113.3545 calculate D2E/DX2 analytically ! ! D33 D(10,4,15,3) -89.6204 calculate D2E/DX2 analytically ! ! D34 D(4,5,14,6) -113.3084 calculate D2E/DX2 analytically ! ! D35 D(11,5,14,6) 89.5919 calculate D2E/DX2 analytically ! ! D36 D(16,5,14,6) 6.534 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,6) 116.8317 calculate D2E/DX2 analytically ! ! D38 D(11,5,16,6) -123.3708 calculate D2E/DX2 analytically ! ! D39 D(14,5,16,6) -14.1709 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,5) 111.5344 calculate D2E/DX2 analytically ! ! D41 D(12,6,14,5) -127.4408 calculate D2E/DX2 analytically ! ! D42 D(16,6,14,5) -13.772 calculate D2E/DX2 analytically ! ! D43 D(1,6,16,5) -100.0343 calculate D2E/DX2 analytically ! ! D44 D(12,6,16,5) 102.0308 calculate D2E/DX2 analytically ! ! D45 D(14,6,16,5) 6.2334 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.560136 -0.443979 0.336159 2 6 0 4.967172 -0.396082 0.431791 3 6 0 5.631038 0.813260 0.455547 4 6 0 4.764023 1.671145 2.182399 5 6 0 3.386181 1.624588 2.089578 6 6 0 2.818722 0.717398 0.264690 7 1 0 3.063468 -1.401617 0.489885 8 1 0 5.502153 -1.318457 0.656246 9 1 0 6.687420 0.863832 0.683781 10 1 0 5.303606 2.589675 1.988305 11 1 0 2.816894 2.505313 1.820110 12 1 0 1.740274 0.695202 0.348501 13 1 0 5.267922 1.675442 -0.095118 14 1 0 2.820576 0.880131 2.636787 15 1 0 5.299878 0.964250 2.804272 16 1 0 3.193510 1.605032 -0.235332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411095 0.000000 3 C 2.425600 1.379780 0.000000 4 C 3.054782 2.716492 2.114166 0.000000 5 C 2.717298 3.054652 2.892696 1.381750 0.000000 6 C 1.379710 2.425613 2.820414 2.893344 2.115471 7 H 1.089670 2.153732 3.391058 3.898507 3.438179 8 H 2.153740 1.089660 2.145019 3.436815 3.897857 9 H 3.407508 2.147122 1.081938 2.568475 3.667859 10 H 3.869409 3.383884 2.369010 1.082829 2.148992 11 H 3.384205 3.869008 3.555908 2.149047 1.082764 12 H 2.147041 3.407450 3.894027 3.668611 2.569848 13 H 2.755807 2.158540 1.085561 2.332598 2.883822 14 H 2.755559 3.331457 3.558226 2.146895 1.083311 15 H 3.331875 2.754971 2.376758 1.083313 2.146874 16 H 2.158578 2.755973 2.654385 2.883801 2.332962 6 7 8 9 10 6 C 0.000000 7 H 2.144957 0.000000 8 H 3.390991 2.445766 0.000000 9 H 3.894085 4.278186 2.483546 0.000000 10 H 3.556813 4.816004 4.133678 2.568124 0.000000 11 H 2.369805 4.134537 4.815227 4.355074 2.493820 12 H 1.081928 2.483442 4.277997 4.961361 4.356067 13 H 2.654409 3.830161 3.095616 1.811179 2.275467 14 H 2.377674 3.142381 3.993392 4.332087 3.083586 15 H 3.559009 3.994401 3.140968 2.536107 1.818742 16 H 1.085532 3.095608 3.830343 3.688028 3.219719 11 12 13 14 15 11 H 0.000000 12 H 2.569289 0.000000 13 H 3.219366 3.688085 0.000000 14 H 1.818844 2.537224 3.753042 0.000000 15 H 3.083611 4.332895 2.985512 2.486375 0.000000 16 H 2.275343 1.811228 2.080337 2.985570 3.753210 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 1.262249 0.702148 -0.285107 2 6 0 1.258080 -0.708941 -0.285191 3 6 0 0.375562 -1.410998 0.509838 4 6 0 -1.458145 -0.687162 -0.253889 5 6 0 -1.454863 0.694584 -0.254203 6 6 0 0.383805 1.409403 0.509704 7 1 0 1.850243 1.217784 -1.043898 8 1 0 1.842507 -1.227970 -1.044409 9 1 0 0.259154 -2.481180 0.401434 10 1 0 -1.987391 -1.241699 0.510902 11 1 0 -1.980774 1.252112 0.510622 12 1 0 0.273354 2.480161 0.400854 13 1 0 0.061290 -1.040000 1.480423 14 1 0 -1.289409 1.246314 -1.171691 15 1 0 -1.295876 -1.240053 -1.171248 16 1 0 0.066775 1.040330 1.480095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992036 3.8661103 2.4556965 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 144.0472480471 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\udks 5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860235496 A.U. after 2 cycles NFock= 1 Conv=0.13D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.90D-08 Max=8.14D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=1.76D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=1.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05767 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21011 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153805 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280371 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268560 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862504 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865353 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862553 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862553 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865334 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850802 0.000000 0.000000 0.000000 14 H 0.000000 0.856131 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.850782 Mulliken charges: 1 1 C -0.153805 2 C -0.153990 3 C -0.268341 4 C -0.280291 5 C -0.280371 6 C -0.268560 7 H 0.137496 8 H 0.137514 9 H 0.134647 10 H 0.137447 11 H 0.137447 12 H 0.134666 13 H 0.149198 14 H 0.143869 15 H 0.143857 16 H 0.149218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016309 2 C -0.016476 3 C 0.015504 4 C 0.001013 5 C 0.000946 6 C 0.015323 APT charges: 1 1 C -0.194038 2 C -0.194725 3 C -0.219521 4 C -0.303770 5 C -0.303792 6 C -0.219972 7 H 0.154241 8 H 0.154316 9 H 0.154958 10 H 0.150711 11 H 0.150708 12 H 0.154915 13 H 0.122211 14 H 0.135724 15 H 0.135708 16 H 0.122250 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039796 2 C -0.040409 3 C 0.057648 4 C -0.017351 5 C -0.017360 6 C 0.057192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= 0.0005 Z= 0.1481 Tot= 0.5514 N-N= 1.440472480471D+02 E-N=-2.461443566104D+02 KE=-2.102710512781D+01 Exact polarizability: 62.752 0.011 67.156 -6.721 0.022 33.559 Approx polarizability: 52.467 0.011 60.148 -7.650 0.024 24.973 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 --- -948.3351 -4.3500 -2.3191 -0.2036 -0.0061 1.2632 Low frequencies --- 3.1632 145.0413 200.4698 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5156456 4.9028500 3.6314053 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 -- -948.3351 145.0412 200.4698 Red. masses -- 6.8321 2.0455 4.7248 Frc consts -- 3.6202 0.0254 0.1119 IR Inten -- 15.7532 0.5777 2.1961 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 2 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 3 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 4 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.01 0.21 -0.09 5 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 6 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.14 -0.10 7 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 8 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 9 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 10 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 11 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 12 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 13 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 14 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 15 1 -0.19 0.05 -0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 16 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3204 355.0789 406.8098 Red. masses -- 2.6570 2.7483 2.0294 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4119 0.6350 1.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 2 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 3 6 -0.03 -0.07 -0.16 -0.01 0.22 0.01 0.05 -0.01 0.06 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 6 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 7 1 0.33 -0.04 0.21 0.19 0.10 0.10 0.39 0.01 0.36 8 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 11 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 12 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 13 1 -0.13 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 14 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 15 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 16 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4585 592.4140 661.9402 Red. masses -- 3.6314 2.3567 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5593 3.2319 5.9863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 0.02 2 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 0.02 3 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 4 6 0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 5 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 6 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 7 1 -0.25 -0.07 -0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 8 1 0.25 -0.07 0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 9 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 10 1 0.30 0.06 0.14 0.00 0.00 -0.01 0.41 0.07 0.29 11 1 -0.30 0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 0.29 12 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 13 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 14 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 15 1 0.29 0.05 0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 16 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 11 12 A A A Frequencies -- 712.8719 796.7281 863.1162 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4575 0.4527 IR Inten -- 23.7708 0.0028 9.0597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 3 6 -0.01 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 6 6 0.00 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 7 1 0.28 0.02 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 8 1 0.28 -0.03 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 9 1 0.31 -0.10 0.31 -0.41 0.11 -0.33 0.00 0.00 0.00 10 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.21 0.42 0.16 11 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 12 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 14 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.05 0.42 0.26 15 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 16 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0058 924.2056 927.0417 Red. masses -- 1.2694 1.1337 1.0662 Frc consts -- 0.6031 0.5706 0.5399 IR Inten -- 8.8741 26.8078 0.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 2 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 3 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 6 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 7 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 9 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 10 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.03 0.25 11 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 12 1 -0.32 -0.02 0.06 0.45 0.02 0.02 0.01 0.00 -0.02 13 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.05 0.01 0.02 14 1 0.24 -0.01 0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 15 1 0.23 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.03 -0.13 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 16 17 18 A A A Frequencies -- 954.6921 973.5385 1035.6071 Red. masses -- 1.3241 1.4214 1.1318 Frc consts -- 0.7110 0.7937 0.7152 IR Inten -- 5.4525 2.0726 0.7631 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 3 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 4 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 6 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 7 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 8 1 -0.10 0.11 -0.17 -0.48 0.04 -0.42 0.03 0.07 0.00 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.20 -0.08 0.27 10 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 11 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 12 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.20 -0.07 -0.27 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 14 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8325 1092.2232 1092.7252 Red. masses -- 1.4828 1.2275 1.3148 Frc consts -- 0.9592 0.8628 0.9250 IR Inten -- 10.1558 97.3170 16.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 0.01 -0.02 0.01 0.02 -0.01 2 6 -0.01 0.06 0.07 0.01 -0.02 -0.02 -0.01 0.01 -0.01 3 6 -0.01 -0.10 -0.04 0.03 -0.01 0.03 0.08 -0.04 0.05 4 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.10 -0.01 0.03 5 6 0.03 0.00 0.01 0.07 0.01 0.03 -0.06 -0.01 -0.01 6 6 0.01 -0.10 0.04 0.08 0.03 0.06 -0.04 -0.02 -0.02 7 1 0.04 0.20 0.06 0.00 0.03 -0.01 0.00 0.09 0.04 8 1 -0.04 0.20 -0.06 0.00 -0.08 0.02 0.00 0.05 -0.03 9 1 -0.39 -0.05 0.28 -0.13 0.03 -0.11 -0.39 0.04 -0.14 10 1 0.13 -0.02 0.08 -0.20 0.04 -0.10 -0.36 0.11 -0.18 11 1 -0.13 -0.01 -0.08 -0.38 -0.10 -0.19 0.13 0.06 0.06 12 1 0.39 -0.05 -0.28 -0.35 -0.05 -0.17 0.20 0.01 0.03 13 1 0.15 0.31 -0.10 -0.20 0.00 -0.05 -0.42 0.15 -0.18 14 1 -0.20 -0.04 -0.05 -0.46 -0.08 -0.12 0.18 -0.02 0.02 15 1 0.20 -0.04 0.05 -0.22 0.08 -0.08 -0.46 0.04 -0.10 16 1 -0.15 0.31 0.10 -0.42 -0.09 -0.16 0.18 0.11 0.10 22 23 24 A A A Frequencies -- 1132.4151 1176.4552 1247.8543 Red. masses -- 1.4927 1.2989 1.1550 Frc consts -- 1.1278 1.0592 1.0596 IR Inten -- 0.3253 3.2356 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 3 6 0.01 0.00 0.00 -0.04 -0.04 0.02 -0.05 0.00 0.05 4 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 7 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 8 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 11 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 12 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0900 1306.1393 1324.1607 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1966 0.3230 23.8628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 5 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 6 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 -0.19 -0.29 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 10 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 11 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 12 1 0.16 -0.02 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 13 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 14 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 15 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2437 1388.7573 1444.0411 Red. masses -- 1.1035 2.1706 3.9023 Frc consts -- 1.1470 2.4665 4.7944 IR Inten -- 9.6873 15.5335 1.3775 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 2 6 -0.02 -0.03 0.03 0.07 -0.12 -0.07 -0.05 -0.21 0.04 3 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 5 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 6 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 7 1 -0.05 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 8 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 9 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 10 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 11 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 12 1 -0.26 0.00 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 13 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 14 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 15 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 16 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.9518 1609.7989 2704.7052 Red. masses -- 8.9515 7.0495 1.0872 Frc consts -- 13.6023 10.7635 4.6859 IR Inten -- 1.6033 0.1672 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.34 -0.12 -0.25 0.21 0.24 0.00 0.00 0.00 2 6 0.15 0.35 -0.13 0.25 0.20 -0.23 0.00 0.00 0.00 3 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 4 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 5 6 -0.01 -0.39 0.00 0.01 0.02 0.01 0.02 0.00 -0.05 6 6 -0.12 0.14 0.13 0.20 -0.19 -0.20 0.00 -0.01 0.01 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 9 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 0.01 0.09 0.00 10 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 11 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 12 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 -0.01 0.08 0.00 13 1 -0.12 0.14 0.02 -0.09 0.16 0.09 -0.05 0.05 0.14 14 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 15 1 -0.08 0.00 0.19 0.00 -0.02 0.01 0.06 -0.26 -0.39 16 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7058 2711.7463 2735.8329 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4235 10.0490 86.9506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 6 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 8 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 9 1 0.05 0.36 0.01 0.05 0.36 0.01 -0.01 -0.06 0.00 10 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 11 1 0.03 -0.04 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 12 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 13 1 -0.18 0.17 0.53 -0.16 0.16 0.48 0.01 -0.01 -0.03 14 1 0.00 0.02 -0.02 0.02 0.07 -0.10 0.07 0.27 -0.39 15 1 0.00 -0.01 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 16 1 -0.18 -0.16 0.52 0.17 0.16 -0.49 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0950 2758.4520 2762.6006 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9556 90.7027 28.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 6 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 7 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 8 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 9 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 10 1 -0.01 -0.01 0.02 -0.19 -0.19 0.28 -0.11 -0.11 0.16 11 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 12 1 0.02 -0.16 0.01 0.03 -0.28 0.03 -0.05 0.50 -0.05 13 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 14 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 15 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7687 2771.6725 2774.1508 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.1517 24.7869 140.7904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 5 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 6 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 7 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 8 1 0.33 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 9 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 10 1 -0.07 -0.07 0.11 0.13 0.13 -0.18 -0.21 -0.22 0.31 11 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 12 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.18 14 1 0.03 0.10 -0.17 -0.04 -0.11 0.20 -0.07 -0.22 0.37 15 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 0.07 -0.22 -0.37 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24271 466.81058 734.92029 X 0.99964 0.00118 -0.02686 Y -0.00118 1.00000 0.00008 Z 0.02686 -0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39920 3.86611 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09354 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.43 391.81 510.88 585.31 (Kelvin) 672.57 852.35 952.38 1025.66 1146.31 1241.83 1292.03 1329.72 1333.80 1373.59 1400.70 1490.01 1507.60 1571.46 1572.19 1629.29 1692.65 1795.38 1867.66 1879.24 1905.17 1911.04 1998.11 2077.65 2310.60 2316.14 3891.46 3897.22 3901.59 3936.25 3959.65 3968.79 3974.76 3976.44 3987.81 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.816 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129107D-45 -45.889052 -105.663446 Total V=0 0.357154D+14 13.552856 31.206604 Vib (Bot) 0.328923D-58 -58.482906 -134.661868 Vib (Bot) 1 0.139998D+01 0.146122 0.336458 Vib (Bot) 2 0.994462D+00 -0.002412 -0.005554 Vib (Bot) 3 0.708842D+00 -0.149450 -0.344122 Vib (Bot) 4 0.517881D+00 -0.285770 -0.658011 Vib (Bot) 5 0.435937D+00 -0.360576 -0.830257 Vib (Bot) 6 0.361604D+00 -0.441767 -1.017205 Vib (Bot) 7 0.254018D+00 -0.595136 -1.370352 Vib (V=0) 0.909916D+01 0.959001 2.208182 Vib (V=0) 1 0.198659D+01 0.298108 0.686418 Vib (V=0) 2 0.161308D+01 0.207657 0.478147 Vib (V=0) 3 0.136744D+01 0.135909 0.312942 Vib (V=0) 4 0.121986D+01 0.086310 0.198737 Vib (V=0) 5 0.116336D+01 0.065713 0.151309 Vib (V=0) 6 0.111706D+01 0.048075 0.110696 Vib (V=0) 7 0.106083D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029804 -0.000005490 -0.000016690 2 6 0.000035867 0.000017574 -0.000008234 3 6 0.000027445 -0.000028717 -0.000037189 4 6 -0.000032234 0.000044056 0.000042311 5 6 0.000040586 -0.000015846 -0.000008641 6 6 -0.000031156 -0.000012100 -0.000016336 7 1 -0.000000401 0.000000043 0.000017838 8 1 0.000001179 -0.000002427 -0.000006815 9 1 -0.000003770 0.000001011 0.000014804 10 1 0.000001327 -0.000006077 -0.000004300 11 1 -0.000010360 -0.000002885 -0.000000155 12 1 0.000006704 0.000011329 0.000010964 13 1 -0.000006908 0.000001747 -0.000005124 14 1 -0.000005225 0.000005775 -0.000003737 15 1 0.000000864 -0.000008528 0.000017659 16 1 0.000005886 0.000000535 0.000003646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044056 RMS 0.000018031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040647 RMS 0.000007966 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12654 0.00262 0.00770 0.00926 0.01050 Eigenvalues --- 0.01191 0.01340 0.01509 0.01559 0.01763 Eigenvalues --- 0.02236 0.02359 0.02634 0.02929 0.03232 Eigenvalues --- 0.03509 0.04260 0.04544 0.05129 0.05470 Eigenvalues --- 0.06448 0.07325 0.07612 0.08017 0.09901 Eigenvalues --- 0.10777 0.10963 0.13461 0.20808 0.22232 Eigenvalues --- 0.22561 0.24781 0.26532 0.26812 0.27009 Eigenvalues --- 0.27231 0.27739 0.27910 0.39662 0.55900 Eigenvalues --- 0.56266 0.65163 Eigenvectors required to have negative eigenvalues: R8 R17 R11 A29 R15 1 -0.29536 -0.27081 -0.24057 -0.23187 -0.22576 A31 A28 A32 D29 D25 1 -0.20786 0.20246 -0.19858 -0.19617 0.19213 Angle between quadratic step and forces= 63.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031124 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66658 0.00004 0.00000 0.00002 0.00002 2.66661 R2 2.60727 0.00001 0.00000 0.00011 0.00011 2.60738 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 2.60741 -0.00001 0.00000 -0.00003 -0.00003 2.60738 R5 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R6 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R7 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05141 R8 4.49142 0.00003 0.00000 0.00104 0.00104 4.49246 R9 2.61113 -0.00002 0.00000 0.00001 0.00001 2.61114 R10 2.04625 0.00000 0.00000 -0.00006 -0.00006 2.04619 R11 4.40797 0.00001 0.00000 0.00041 0.00041 4.40838 R12 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R13 2.04613 0.00000 0.00000 0.00006 0.00006 2.04619 R14 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 R15 4.40866 0.00000 0.00000 -0.00027 -0.00027 4.40839 R16 2.04455 -0.00001 0.00000 -0.00001 -0.00001 2.04454 R17 4.49315 0.00000 0.00000 -0.00069 -0.00069 4.49246 R18 2.05136 0.00000 0.00000 0.00005 0.00005 2.05141 R19 5.64180 0.00000 0.00000 0.00038 0.00038 5.64218 A1 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A2 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A3 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A4 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A5 2.06551 0.00000 0.00000 -0.00005 -0.00005 2.06545 A6 2.09688 0.00000 0.00000 -0.00003 -0.00003 2.09686 A7 2.11107 0.00000 0.00000 0.00005 0.00005 2.11113 A8 2.12521 0.00000 0.00000 -0.00001 -0.00001 2.12521 A9 1.57645 0.00001 0.00000 0.00005 0.00005 1.57650 A10 1.97847 0.00001 0.00000 0.00014 0.00014 1.97862 A11 1.49534 0.00000 0.00000 -0.00013 -0.00013 1.49521 A12 2.10998 0.00000 0.00000 0.00014 0.00014 2.11013 A13 1.72125 0.00000 0.00000 -0.00012 -0.00012 1.72113 A14 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A15 1.28260 0.00000 0.00000 -0.00025 -0.00025 1.28235 A16 1.99318 0.00000 0.00000 0.00007 0.00007 1.99325 A17 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A18 2.10581 0.00000 0.00000 -0.00007 -0.00007 2.10574 A19 1.72094 0.00001 0.00000 0.00019 0.00019 1.72113 A20 1.99345 -0.00001 0.00000 -0.00020 -0.00020 1.99325 A21 1.28219 0.00000 0.00000 0.00016 0.00016 1.28235 A22 2.04261 -0.00001 0.00000 0.00035 0.00035 2.04296 A23 2.11106 0.00001 0.00000 0.00007 0.00007 2.11113 A24 1.57631 0.00000 0.00000 0.00019 0.00019 1.57650 A25 2.12542 0.00000 0.00000 -0.00022 -0.00022 2.12521 A26 1.49562 -0.00001 0.00000 -0.00042 -0.00042 1.49520 A27 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A28 1.98593 0.00000 0.00000 0.00059 0.00059 1.98652 A29 1.13240 0.00002 0.00000 0.00034 0.00034 1.13274 A30 1.09674 0.00001 0.00000 -0.00038 -0.00038 1.09635 A31 1.09629 0.00001 0.00000 0.00007 0.00007 1.09635 A32 1.13331 0.00000 0.00000 -0.00057 -0.00057 1.13274 D1 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D2 2.96237 0.00000 0.00000 0.00024 0.00024 2.96261 D3 -2.96326 0.00001 0.00000 0.00065 0.00065 -2.96261 D4 -0.00065 0.00001 0.00000 0.00065 0.00065 0.00000 D5 -2.97159 0.00001 0.00000 0.00000 0.00000 -2.97159 D6 -1.48516 0.00001 0.00000 -0.00038 -0.00038 -1.48554 D7 0.58384 0.00000 0.00000 0.00041 0.00041 0.58425 D8 -0.01177 0.00000 0.00000 -0.00042 -0.00042 -0.01219 D9 1.47466 0.00000 0.00000 -0.00080 -0.00080 1.47386 D10 -2.73952 -0.00001 0.00000 -0.00001 -0.00001 -2.73953 D11 2.97232 -0.00001 0.00000 -0.00073 -0.00073 2.97159 D12 -0.58410 0.00000 0.00000 -0.00015 -0.00015 -0.58425 D13 1.48615 -0.00002 0.00000 -0.00060 -0.00060 1.48554 D14 0.01292 -0.00001 0.00000 -0.00073 -0.00073 0.01219 D15 2.73968 0.00001 0.00000 -0.00015 -0.00015 2.73953 D16 -1.47326 -0.00001 0.00000 -0.00061 -0.00061 -1.47386 D17 1.74672 0.00000 0.00000 -0.00024 -0.00024 1.74647 D18 -1.78087 0.00001 0.00000 0.00028 0.00028 -1.78060 D19 -1.94681 0.00000 0.00000 0.00016 0.00016 -1.94665 D20 2.22408 0.00000 0.00000 0.00010 0.00010 2.22419 D21 0.00079 -0.00001 0.00000 -0.00079 -0.00079 0.00000 D22 -2.71439 0.00000 0.00000 0.00010 0.00010 -2.71429 D23 1.32414 0.00000 0.00000 -0.00049 -0.00049 1.32365 D24 -1.32322 -0.00001 0.00000 -0.00043 -0.00043 -1.32365 D25 2.24479 0.00000 0.00000 0.00046 0.00046 2.24525 D26 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D27 2.71456 0.00000 0.00000 -0.00027 -0.00027 2.71429 D28 -0.00062 0.00001 0.00000 0.00062 0.00062 0.00000 D29 -2.24527 0.00001 0.00000 0.00002 0.00002 -2.24525 D30 -2.03962 0.00000 0.00000 0.00025 0.00025 -2.03937 D31 2.15297 0.00000 0.00000 0.00007 0.00007 2.15304 D32 1.97841 -0.00001 0.00000 -0.00026 -0.00026 1.97815 D33 -1.56417 0.00000 0.00000 0.00024 0.00024 -1.56393 D34 -1.97760 -0.00001 0.00000 -0.00054 -0.00054 -1.97815 D35 1.56367 -0.00001 0.00000 0.00026 0.00026 1.56393 D36 0.11404 0.00000 0.00000 0.00002 0.00002 0.11406 D37 2.03910 0.00001 0.00000 0.00028 0.00028 2.03937 D38 -2.15323 0.00001 0.00000 0.00019 0.00019 -2.15304 D39 -0.24733 0.00000 0.00000 -0.00001 -0.00001 -0.24734 D40 1.94664 0.00000 0.00000 0.00001 0.00001 1.94665 D41 -2.22426 0.00001 0.00000 0.00008 0.00008 -2.22419 D42 -0.24037 0.00000 0.00000 -0.00004 -0.00004 -0.24041 D43 -1.74593 0.00000 0.00000 -0.00055 -0.00055 -1.74647 D44 1.78077 -0.00001 0.00000 -0.00018 -0.00018 1.78059 D45 0.10879 0.00000 0.00000 0.00003 0.00003 0.10883 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.581255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3797 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3768 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3817 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R11 R(4,13) 2.3326 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,16) 2.333 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(6,14) 2.3777 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0855 -DE/DX = 0.0 ! ! R19 R(13,15) 2.9855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7147 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1416 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7086 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3448 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1424 -DE/DX = 0.0 ! ! A7 A(2,3,9) 120.9556 -DE/DX = 0.0 ! ! A8 A(2,3,13) 121.7657 -DE/DX = 0.0 ! ! A9 A(2,3,15) 90.3241 -DE/DX = 0.0 ! ! A10 A(9,3,13) 113.3582 -DE/DX = 0.0 ! ! A11 A(9,3,15) 85.6764 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.8932 -DE/DX = 0.0 ! ! A13 A(5,4,13) 98.6203 -DE/DX = 0.0 ! ! A14 A(5,4,15) 120.6519 -DE/DX = 0.0 ! ! A15 A(10,4,13) 73.4876 -DE/DX = 0.0 ! ! A16 A(10,4,15) 114.2006 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.9037 -DE/DX = 0.0 ! ! A18 A(4,5,14) 120.654 -DE/DX = 0.0 ! ! A19 A(4,5,16) 98.6026 -DE/DX = 0.0 ! ! A20 A(11,5,14) 114.216 -DE/DX = 0.0 ! ! A21 A(11,5,16) 73.4642 -DE/DX = 0.0 ! ! A22 A(14,5,16) 117.033 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.9547 -DE/DX = 0.0 ! ! A24 A(1,6,14) 90.3159 -DE/DX = 0.0 ! ! A25 A(1,6,16) 121.7779 -DE/DX = 0.0 ! ! A26 A(12,6,14) 85.6929 -DE/DX = 0.0 ! ! A27 A(12,6,16) 113.3661 -DE/DX = 0.0 ! ! A28 A(14,6,16) 113.7852 -DE/DX = 0.0 ! ! A29 A(3,13,4) 64.8817 -DE/DX = 0.0 ! ! A30 A(5,14,6) 62.8384 -DE/DX = 0.0 ! ! A31 A(3,15,4) 62.8125 -DE/DX = 0.0 ! ! A32 A(5,16,6) 64.9338 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7313 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7825 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0374 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) -170.2596 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -85.0936 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 33.4515 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.6743 -DE/DX = 0.0 ! ! D9 D(7,1,6,14) 84.4918 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -156.9631 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 170.3015 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -33.4666 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 85.1499 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) 0.7402 -DE/DX = 0.0 ! ! D15 D(8,2,3,13) 156.9721 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -84.4114 -DE/DX = 0.0 ! ! D17 D(2,3,13,4) 100.0796 -DE/DX = 0.0 ! ! D18 D(9,3,13,4) -102.0365 -DE/DX = 0.0 ! ! D19 D(2,3,15,4) -111.5438 -DE/DX = 0.0 ! ! D20 D(9,3,15,4) 127.4305 -DE/DX = 0.0 ! ! D21 D(10,4,5,11) 0.0453 -DE/DX = 0.0 ! ! D22 D(10,4,5,14) -155.5232 -DE/DX = 0.0 ! ! D23 D(10,4,5,16) 75.8677 -DE/DX = 0.0 ! ! D24 D(13,4,5,11) -75.8147 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 128.6169 -DE/DX = 0.0 ! ! D26 D(13,4,5,16) 0.0078 -DE/DX = 0.0 ! ! D27 D(15,4,5,11) 155.5331 -DE/DX = 0.0 ! ! D28 D(15,4,5,14) -0.0353 -DE/DX = 0.0 ! ! D29 D(15,4,5,16) -128.6444 -DE/DX = 0.0 ! ! D30 D(5,4,13,3) -116.8618 -DE/DX = 0.0 ! ! D31 D(10,4,13,3) 123.356 -DE/DX = 0.0 ! ! D32 D(5,4,15,3) 113.3545 -DE/DX = 0.0 ! ! D33 D(10,4,15,3) -89.6204 -DE/DX = 0.0 ! ! D34 D(4,5,14,6) -113.3084 -DE/DX = 0.0 ! ! D35 D(11,5,14,6) 89.5919 -DE/DX = 0.0 ! ! D36 D(16,5,14,6) 6.534 -DE/DX = 0.0 ! ! D37 D(4,5,16,6) 116.8317 -DE/DX = 0.0 ! ! D38 D(11,5,16,6) -123.3708 -DE/DX = 0.0 ! ! D39 D(14,5,16,6) -14.1709 -DE/DX = 0.0 ! ! D40 D(1,6,14,5) 111.5344 -DE/DX = 0.0 ! ! D41 D(12,6,14,5) -127.4408 -DE/DX = 0.0 ! ! D42 D(16,6,14,5) -13.772 -DE/DX = 0.0 ! ! D43 D(1,6,16,5) -100.0343 -DE/DX = 0.0 ! ! D44 D(12,6,16,5) 102.0308 -DE/DX = 0.0 ! ! D45 D(14,6,16,5) 6.2334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C6H10|LY2112|16-Dec-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,3.5601362691,-0.4439787436,0.3361591567|C,4.967 1723137,-0.3960824369,0.4317909712|C,5.6310378594,0.8132602604,0.45554 68947|C,4.764023457,1.6711454159,2.1823987853|C,3.3861810756,1.6245881 96,2.0895779072|C,2.8187222447,0.717398248,0.264689848|H,3.063468341,- 1.4016169413,0.4898850862|H,5.5021527078,-1.3184565381,0.6562459652|H, 6.6874196549,0.8638322279,0.6837808494|H,5.3036055246,2.58967528,1.988 3051842|H,2.8168940724,2.5053131436,1.8201098777|H,1.7402735942,0.6952 018168,0.3485011917|H,5.2679216275,1.6754418949,-0.0951180781|H,2.8205 764256,0.8801306765,2.6367873129|H,5.2998776516,0.9642501089,2.8042724 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 16 10:57:16 2016.