Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2404. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=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 1.33713 -0.01108 -0.31426 C 0.46768 2.46193 -0.27429 C 1.8925 0.76974 -1.43594 H 3.01222 0.76277 -1.44932 C 1.37414 2.20175 -1.43632 H 2.2299 2.92386 -1.45099 H 0.02777 3.4287 -0.1449 H 1.61361 -1.03699 -0.1879 C 1.69571 2.11059 1.51694 H 2.5521 2.832 1.5298 H 1.08174 2.30135 2.43381 C 2.21395 0.74303 1.55724 H 3.33366 0.73508 1.57115 H 1.86263 0.20419 2.47387 H 0.65784 0.44849 0.37295 H 0.25949 1.68119 0.42714 Add virtual bond connecting atoms H15 and C12 Dist= 3.74D+00. Add virtual bond connecting atoms H16 and C9 Dist= 3.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4752 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4966 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.1198 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5229 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.463 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.8533 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.9776 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.0 calculate D2E/DX2 analytically ! ! A2 A(3,1,15) 120.0 calculate D2E/DX2 analytically ! ! A3 A(8,1,15) 120.0 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 120.0 calculate D2E/DX2 analytically ! ! A5 A(5,2,16) 120.0 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 112.4717 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 111.6996 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 110.2543 calculate D2E/DX2 analytically ! ! A10 A(2,5,3) 111.6811 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 111.1575 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 110.2576 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.3276 calculate D2E/DX2 analytically ! ! A15 A(10,9,16) 138.4739 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.3232 calculate D2E/DX2 analytically ! ! A17 A(11,9,16) 95.5117 calculate D2E/DX2 analytically ! ! A18 A(12,9,16) 94.2514 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 111.1723 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 111.1739 calculate D2E/DX2 analytically ! ! A21 A(9,12,15) 81.0246 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A23 A(13,12,15) 142.4841 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 99.8847 calculate D2E/DX2 analytically ! ! A25 A(1,15,12) 87.0787 calculate D2E/DX2 analytically ! ! A26 A(2,16,9) 93.7636 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -55.4342 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 179.9681 calculate D2E/DX2 analytically ! ! D3 D(15,1,3,4) 124.5658 calculate D2E/DX2 analytically ! ! D4 D(15,1,3,5) -0.0319 calculate D2E/DX2 analytically ! ! D5 D(3,1,15,12) -97.0235 calculate D2E/DX2 analytically ! ! D6 D(8,1,15,12) 82.9765 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,3) 179.9675 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,6) 56.3669 calculate D2E/DX2 analytically ! ! D9 D(16,2,5,3) -0.0325 calculate D2E/DX2 analytically ! ! D10 D(16,2,5,6) -123.6331 calculate D2E/DX2 analytically ! ! D11 D(5,2,16,9) 89.6463 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,9) -90.3537 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,2) 1.7784 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,6) 125.8861 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,2) -124.0483 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,6) 0.0593 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) -1.0989 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) 118.5817 calculate D2E/DX2 analytically ! ! D19 D(10,9,12,15) -144.2262 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,13) -118.4892 calculate D2E/DX2 analytically ! ! D21 D(11,9,12,14) 1.1914 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,15) 98.3835 calculate D2E/DX2 analytically ! ! D23 D(16,9,12,13) 144.1493 calculate D2E/DX2 analytically ! ! D24 D(16,9,12,14) -96.1702 calculate D2E/DX2 analytically ! ! D25 D(16,9,12,15) 1.022 calculate D2E/DX2 analytically ! ! D26 D(10,9,16,2) -3.2352 calculate D2E/DX2 analytically ! ! D27 D(11,9,16,2) 121.0846 calculate D2E/DX2 analytically ! ! D28 D(12,9,16,2) -129.0066 calculate D2E/DX2 analytically ! ! D29 D(9,12,15,1) 127.5145 calculate D2E/DX2 analytically ! ! D30 D(13,12,15,1) 14.2666 calculate D2E/DX2 analytically ! ! D31 D(14,12,15,1) -122.3851 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337132 -0.011082 -0.314262 2 6 0 0.467679 2.461933 -0.274291 3 6 0 1.892502 0.769737 -1.435936 4 1 0 3.012222 0.762767 -1.449322 5 6 0 1.374138 2.201750 -1.436318 6 1 0 2.229896 2.923863 -1.450986 7 1 0 0.027772 3.428700 -0.144896 8 1 0 1.613606 -1.036994 -0.187902 9 6 0 1.695706 2.110585 1.516939 10 1 0 2.552099 2.831998 1.529795 11 1 0 1.081744 2.301345 2.433809 12 6 0 2.213950 0.743027 1.557237 13 1 0 3.333660 0.735076 1.571152 14 1 0 1.862627 0.204189 2.473874 15 1 0 0.657839 0.448489 0.372946 16 1 0 0.259490 1.681191 0.427136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.621707 0.000000 3 C 1.475217 2.498613 0.000000 4 H 2.166363 3.277584 1.119822 0.000000 5 C 2.481331 1.496552 1.522945 2.180404 0.000000 6 H 3.271554 2.168731 2.180440 2.298341 1.119814 7 H 3.684455 1.070000 3.494866 4.208998 2.232908 8 H 1.070000 3.682811 2.213515 2.605080 3.479274 9 C 2.825481 2.200000 3.249011 3.514048 2.972111 10 H 3.599972 2.781453 3.671995 3.656305 3.253095 11 H 3.600616 2.781487 4.240056 4.601377 3.882434 12 C 2.200000 3.059182 3.010502 3.110791 3.434316 13 H 2.845639 3.821196 3.334774 3.037655 3.877594 14 H 2.845381 3.820432 3.950614 4.126141 4.417971 15 H 1.070000 2.123449 2.213515 2.993752 2.619245 16 H 2.138871 1.070000 2.639794 3.455738 2.232908 6 7 8 9 10 6 H 0.000000 7 H 2.609613 0.000000 8 H 4.202806 4.739107 0.000000 9 C 3.123357 2.698356 3.580569 0.000000 10 H 2.999551 3.087534 4.335937 1.119826 0.000000 11 H 4.098464 3.005246 4.277938 1.119817 1.805762 12 C 3.715602 3.858688 2.564059 1.463016 2.116341 13 H 3.891323 4.596665 3.032011 2.139593 2.238220 14 H 4.789158 4.541158 2.947473 2.139611 2.876115 15 H 3.453341 3.089790 1.853294 2.269020 3.256937 16 H 2.992335 1.853294 3.098456 1.853312 2.792180 11 12 13 14 15 11 H 0.000000 12 C 2.116276 0.000000 13 H 2.875501 1.119825 0.000000 14 H 2.238180 1.119820 1.805737 0.000000 15 H 2.803556 1.977569 2.945819 2.434152 0.000000 16 H 2.255533 2.444830 3.413858 2.990104 1.296601 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 0.240903 -1.302827 -0.627719 2 6 0 0.660085 1.284362 -0.563804 3 6 0 1.329884 -0.959954 0.306529 4 1 0 1.139259 -1.337844 1.343285 5 6 0 1.598275 0.538927 0.332741 6 1 0 1.545365 0.923987 1.382938 7 1 0 0.731044 2.348835 -0.646045 8 1 0 -0.057236 -2.323085 -0.750550 9 6 0 -1.353175 0.870316 0.220638 10 1 0 -1.433146 1.259382 1.267654 11 1 0 -2.113542 1.411633 -0.398077 12 6 0 -1.652661 -0.561693 0.212004 13 1 0 -1.870048 -0.935664 1.244911 14 1 0 -2.549088 -0.783635 -0.421366 15 1 0 -0.250816 -0.531261 -1.182515 16 1 0 -0.081657 0.752859 -1.122572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850241 3.2335919 2.2924959 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 140.3948115717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.322588322872 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0153 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=1.62D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.67D-03 Max=4.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.01D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-05 Max=3.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.78D-06 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.24D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=4.93D-07 Max=4.10D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 42 RMS=7.50D-08 Max=6.81D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.66D-09 Max=4.90D-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 -- -1.32790 -1.16013 -1.04684 -0.89930 -0.79908 Alpha occ. eigenvalues -- -0.68667 -0.61603 -0.56504 -0.54408 -0.50307 Alpha occ. eigenvalues -- -0.47542 -0.46567 -0.44425 -0.42835 -0.39409 Alpha occ. eigenvalues -- -0.31874 -0.31742 Alpha virt. eigenvalues -- -0.02367 0.00691 0.05971 0.13616 0.15093 Alpha virt. eigenvalues -- 0.15751 0.16096 0.16682 0.16807 0.17215 Alpha virt. eigenvalues -- 0.17643 0.18020 0.18237 0.18635 0.19064 Alpha virt. eigenvalues -- 0.19958 0.20627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.190133 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169241 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.160416 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859966 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.884866 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887078 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254626 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901078 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252915 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 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.900361 0.000000 0.000000 0.000000 14 H 0.000000 0.895699 0.000000 0.000000 15 H 0.000000 0.000000 0.856893 0.000000 16 H 0.000000 0.000000 0.000000 0.847683 Mulliken charges: 1 1 C -0.176992 2 C -0.190133 3 C -0.169241 4 H 0.141237 5 C -0.160416 6 H 0.140034 7 H 0.115134 8 H 0.112922 9 C -0.254626 10 H 0.096710 11 H 0.098922 12 C -0.252915 13 H 0.099639 14 H 0.104301 15 H 0.143107 16 H 0.152317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079037 2 C 0.077318 3 C -0.028004 5 C -0.020381 9 C -0.058994 12 C -0.048975 APT charges: 1 1 C -0.176992 2 C -0.190133 3 C -0.169241 4 H 0.141237 5 C -0.160416 6 H 0.140034 7 H 0.115134 8 H 0.112922 9 C -0.254626 10 H 0.096710 11 H 0.098922 12 C -0.252915 13 H 0.099639 14 H 0.104301 15 H 0.143107 16 H 0.152317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079037 2 C 0.077318 3 C -0.028004 5 C -0.020381 9 C -0.058994 12 C -0.048975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.4493 Z= 0.6599 Tot= 2.5985 N-N= 1.403948115717D+02 E-N=-2.371091369211D+02 KE=-2.105111041857D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.537 0.681 67.948 5.330 -1.492 31.191 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 0.067896915 0.027539291 -0.062661796 2 6 0.077193348 0.009093669 -0.079583335 3 6 -0.041211353 0.069415215 0.109587506 4 1 -0.014401329 -0.017053896 -0.030868675 5 6 0.008158952 -0.074730734 0.122161675 6 1 -0.022155177 0.003990840 -0.031099907 7 1 -0.003466211 0.013999825 0.002358296 8 1 0.003110348 -0.015914544 0.000260210 9 6 0.056939734 -0.036962130 0.044290533 10 1 -0.016177468 0.004555219 -0.021588211 11 1 -0.015260964 0.005599081 -0.022179006 12 6 0.004985968 0.067965982 0.022502475 13 1 -0.010912774 -0.012613992 -0.021881843 14 1 -0.009159298 -0.012799242 -0.024497610 15 1 -0.037698824 -0.032330771 -0.005195010 16 1 -0.047841867 0.000246187 -0.001605303 ------------------------------------------------------------------- Cartesian Forces: Max 0.122161675 RMS 0.041780092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090603453 RMS 0.023774786 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.37040 -0.01766 0.00475 0.00761 0.00957 Eigenvalues --- 0.01107 0.01688 0.01745 0.02287 0.02545 Eigenvalues --- 0.02973 0.03261 0.03933 0.04116 0.04356 Eigenvalues --- 0.05156 0.05770 0.06352 0.06972 0.07310 Eigenvalues --- 0.08201 0.09362 0.09797 0.10465 0.11506 Eigenvalues --- 0.12044 0.18760 0.24818 0.28106 0.30827 Eigenvalues --- 0.31236 0.31337 0.32301 0.33962 0.34428 Eigenvalues --- 0.35145 0.37109 0.39014 0.40362 0.42247 Eigenvalues --- 0.46202 0.63916 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R12 D6 1 -0.47957 -0.47914 -0.24075 0.24015 0.21816 R13 R8 R4 R1 D5 1 -0.21558 -0.21524 0.20699 0.19557 0.17652 RFO step: Lambda0=1.043665754D-04 Lambda=-1.35431260D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.06770519 RMS(Int)= 0.00352554 Iteration 2 RMS(Cart)= 0.00422945 RMS(Int)= 0.00107875 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.00107865 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00107865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78776 -0.07885 0.00000 -0.07633 -0.07749 2.71026 R2 2.02201 0.01609 0.00000 0.00997 0.00997 2.03197 R3 2.02201 0.01259 0.00000 0.00816 0.00706 2.02906 R4 2.82807 -0.09060 0.00000 -0.07940 -0.07816 2.74991 R5 2.02201 0.01436 0.00000 0.01433 0.01433 2.03634 R6 2.02201 0.01030 0.00000 0.01870 0.01967 2.04168 R7 2.11616 -0.01392 0.00000 -0.00794 -0.00794 2.10822 R8 2.87795 -0.06711 0.00000 -0.05720 -0.05707 2.82088 R9 2.11614 -0.01395 0.00000 -0.00698 -0.00698 2.10917 R10 2.11617 -0.00969 0.00000 -0.00640 -0.00640 2.10976 R11 2.11615 -0.00884 0.00000 -0.00896 -0.00896 2.10719 R12 2.76470 -0.01577 0.00000 -0.03852 -0.03849 2.72621 R13 3.50225 0.00151 0.00000 0.13264 0.13323 3.63548 R14 2.11616 -0.01109 0.00000 -0.00978 -0.00978 2.10638 R15 2.11615 -0.01102 0.00000 -0.01187 -0.01187 2.10428 R16 3.73706 -0.00624 0.00000 -0.03929 -0.04000 3.69707 A1 2.09440 0.01113 0.00000 0.01693 0.01737 2.11177 A2 2.09440 -0.02365 0.00000 -0.03771 -0.03946 2.05494 A3 2.09440 0.01252 0.00000 0.02078 0.02125 2.11564 A4 2.09440 0.00883 0.00000 0.00344 0.00112 2.09552 A5 2.09440 -0.01957 0.00000 0.02336 0.02527 2.11967 A6 2.09440 0.01074 0.00000 -0.02679 -0.02894 2.06546 A7 1.96300 0.00545 0.00000 0.02345 0.02303 1.98603 A8 1.94953 0.03870 0.00000 0.02253 0.02172 1.97124 A9 1.92430 -0.01327 0.00000 0.00162 0.00119 1.92549 A10 1.94920 0.04117 0.00000 0.05350 0.05521 2.00441 A11 1.94006 0.00298 0.00000 0.01909 0.01720 1.95726 A12 1.92436 -0.01054 0.00000 0.00287 0.00081 1.92517 A13 1.87565 0.00505 0.00000 0.01555 0.01416 1.88980 A14 1.90813 -0.00110 0.00000 0.00911 0.00902 1.91715 A15 2.41682 -0.01778 0.00000 -0.01602 -0.01724 2.39959 A16 1.90805 0.02821 0.00000 0.04156 0.04073 1.94878 A17 1.66699 -0.01204 0.00000 -0.05857 -0.05926 1.60774 A18 1.64500 0.00957 0.00000 0.02164 0.02317 1.66817 A19 1.94032 -0.01342 0.00000 0.01021 0.01045 1.95077 A20 1.94035 0.02235 0.00000 0.04091 0.04080 1.98115 A21 1.41415 0.02818 0.00000 0.02793 0.02829 1.44244 A22 1.87561 0.00948 0.00000 0.02008 0.01790 1.89351 A23 2.48682 -0.01790 0.00000 -0.06979 -0.07025 2.41657 A24 1.74332 -0.01394 0.00000 -0.00287 -0.00458 1.73874 A25 1.51981 -0.01710 0.00000 0.07425 0.07152 1.59133 A26 1.63648 -0.02057 0.00000 -0.15708 -0.15523 1.48125 D1 -0.96751 0.02477 0.00000 0.08398 0.08444 -0.88307 D2 3.14104 0.00812 0.00000 0.04630 0.04629 -3.09586 D3 2.17408 0.03462 0.00000 0.04131 0.04105 2.21513 D4 -0.00056 0.01798 0.00000 0.00362 0.00290 0.00234 D5 -1.69338 0.02633 0.00000 0.05565 0.05692 -1.63646 D6 1.44821 0.03618 0.00000 0.01298 0.01342 1.46163 D7 3.14102 -0.00528 0.00000 0.01405 0.01593 -3.12623 D8 0.98379 -0.02379 0.00000 -0.04269 -0.04268 0.94111 D9 -0.00057 -0.01266 0.00000 -0.06271 -0.06189 -0.06246 D10 -2.15781 -0.03116 0.00000 -0.11945 -0.12050 -2.27831 D11 1.56462 -0.01723 0.00000 -0.00100 0.00084 1.56546 D12 -1.57697 -0.02461 0.00000 -0.07776 -0.07568 -1.65265 D13 0.03104 0.00167 0.00000 -0.04974 -0.05050 -0.01946 D14 2.19713 0.02727 0.00000 0.01527 0.01555 2.21268 D15 -2.16505 -0.02414 0.00000 -0.09835 -0.09895 -2.26401 D16 0.00104 0.00146 0.00000 -0.03334 -0.03291 -0.03187 D17 -0.01918 0.00297 0.00000 0.00714 0.00679 -0.01239 D18 2.06964 0.02089 0.00000 0.06656 0.06654 2.13619 D19 -2.51722 0.01384 0.00000 0.06931 0.06901 -2.44821 D20 -2.06803 -0.01876 0.00000 -0.04084 -0.04113 -2.10916 D21 0.02079 -0.00084 0.00000 0.01859 0.01863 0.03942 D22 1.71712 -0.00789 0.00000 0.02133 0.02110 1.73821 D23 2.51588 -0.01279 0.00000 0.00877 0.00856 2.52443 D24 -1.67849 0.00513 0.00000 0.06820 0.06831 -1.61017 D25 0.01784 -0.00192 0.00000 0.07094 0.07078 0.08862 D26 -0.05647 0.01956 0.00000 0.04555 0.04448 -0.01198 D27 2.11333 -0.00464 0.00000 -0.02540 -0.02544 2.08789 D28 -2.25159 0.02375 0.00000 0.01274 0.01112 -2.24047 D29 2.22555 -0.01659 0.00000 -0.03729 -0.03827 2.18728 D30 0.24900 -0.02504 0.00000 -0.06515 -0.06403 0.18496 D31 -2.13602 0.01127 0.00000 0.00832 0.00731 -2.12871 Item Value Threshold Converged? Maximum Force 0.090603 0.000450 NO RMS Force 0.023775 0.000300 NO Maximum Displacement 0.219327 0.001800 NO RMS Displacement 0.068561 0.001200 NO Predicted change in Energy=-4.957367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361036 -0.050757 -0.350466 2 6 0 0.482952 2.460546 -0.224541 3 6 0 1.877923 0.775893 -1.402337 4 1 0 2.989790 0.749913 -1.490020 5 6 0 1.396937 2.186813 -1.323306 6 1 0 2.261825 2.892162 -1.336735 7 1 0 0.072841 3.448834 -0.096938 8 1 0 1.657240 -1.080379 -0.259069 9 6 0 1.693732 2.121961 1.483082 10 1 0 2.545223 2.841877 1.427256 11 1 0 1.070016 2.386026 2.368885 12 6 0 2.197792 0.773031 1.569927 13 1 0 3.311924 0.745897 1.549480 14 1 0 1.847734 0.225344 2.474065 15 1 0 0.701668 0.404195 0.364486 16 1 0 0.143427 1.675217 0.435208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.663368 0.000000 3 C 1.434209 2.484191 0.000000 4 H 2.143010 3.288151 1.115621 0.000000 5 C 2.440170 1.455191 1.492746 2.151664 0.000000 6 H 3.231860 2.141881 2.151808 2.267743 1.116122 7 H 3.737761 1.077584 3.479512 4.211109 2.202249 8 H 1.075273 3.730724 2.191235 2.576994 3.445999 9 C 2.862392 2.120520 3.189274 3.521593 2.822783 10 H 3.595821 2.669608 3.566536 3.617244 3.051763 11 H 3.662987 2.660085 4.179397 4.610156 3.711985 12 C 2.250932 3.001416 2.989428 3.160866 3.318275 13 H 2.837325 3.753699 3.281841 3.056525 3.741165 14 H 2.879424 3.760484 3.915420 4.158538 4.297745 15 H 1.073734 2.150202 2.154855 2.965504 2.551425 16 H 2.253629 1.080411 2.682132 3.558717 2.219321 6 7 8 9 10 6 H 0.000000 7 H 2.576554 0.000000 8 H 4.160285 4.801081 0.000000 9 C 2.977803 2.623803 3.645738 0.000000 10 H 2.778937 2.967193 4.360769 1.116438 0.000000 11 H 3.925328 2.864297 4.389412 1.115077 1.808508 12 C 3.597708 3.801812 2.659427 1.442647 2.102662 13 H 3.746919 4.528600 3.056814 2.125208 2.235152 14 H 4.669646 4.489008 3.035000 2.145442 2.903197 15 H 3.393851 3.142954 1.872406 2.277316 3.235810 16 H 3.018004 1.853073 3.219777 1.923815 2.848487 11 12 13 14 15 11 H 0.000000 12 C 2.124138 0.000000 13 H 2.896135 1.114651 0.000000 14 H 2.298795 1.113538 1.808228 0.000000 15 H 2.842701 1.956403 2.886938 2.407443 0.000000 16 H 2.258965 2.514347 3.484912 3.027166 1.390011 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 0.387809 -1.335031 -0.601059 2 6 0 0.526916 1.324489 -0.567395 3 6 0 1.382615 -0.838416 0.304861 4 1 0 1.289952 -1.242464 1.340606 5 6 0 1.450628 0.652493 0.334137 6 1 0 1.360025 1.023804 1.382778 7 1 0 0.515037 2.400490 -0.624549 8 1 0 0.199971 -2.389749 -0.693251 9 6 0 -1.366871 0.775051 0.212536 10 1 0 -1.412818 1.160221 1.259420 11 1 0 -2.127521 1.319737 -0.394198 12 6 0 -1.599083 -0.648759 0.203916 13 1 0 -1.758453 -1.047880 1.232386 14 1 0 -2.461278 -0.954401 -0.431040 15 1 0 -0.189359 -0.616715 -1.152242 16 1 0 -0.107638 0.767993 -1.241888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456539 3.4024926 2.3570662 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2291842495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999219 0.005794 0.002741 -0.038989 Ang= 4.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.273723098629 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0129 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 0.049493940 0.021998256 -0.046668272 2 6 0.059023630 0.005459773 -0.051514486 3 6 -0.020867551 0.055174657 0.090209808 4 1 -0.012089930 -0.015519995 -0.030707482 5 6 0.009269175 -0.059117778 0.090468512 6 1 -0.018834305 0.007985920 -0.029897682 7 1 -0.001421924 0.010797984 0.002719968 8 1 0.002125678 -0.011495786 0.001686118 9 6 0.052135414 -0.025888389 0.043069594 10 1 -0.014132121 0.004865841 -0.019236692 11 1 -0.014496810 0.003033863 -0.019120446 12 6 0.007865579 0.059304569 0.021864332 13 1 -0.008468435 -0.013022639 -0.019906419 14 1 -0.009991067 -0.012211622 -0.021191222 15 1 -0.035124416 -0.032615200 -0.002555884 16 1 -0.044486857 0.001250546 -0.009219747 ------------------------------------------------------------------- Cartesian Forces: Max 0.090468512 RMS 0.033464380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061291125 RMS 0.018161568 Search for a saddle point. Step number 2 out of a maximum of 83 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 --- -0.36865 -0.01379 0.00473 0.00863 0.01027 Eigenvalues --- 0.01121 0.01697 0.01736 0.02283 0.02551 Eigenvalues --- 0.02961 0.03250 0.03837 0.04116 0.04348 Eigenvalues --- 0.05147 0.05760 0.06346 0.06984 0.07300 Eigenvalues --- 0.08157 0.09400 0.09789 0.10468 0.11490 Eigenvalues --- 0.12012 0.18757 0.24786 0.28492 0.30853 Eigenvalues --- 0.31234 0.31342 0.32299 0.33961 0.34446 Eigenvalues --- 0.35325 0.37094 0.39008 0.40389 0.42240 Eigenvalues --- 0.46340 0.64280 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R12 D6 1 -0.48341 -0.47990 -0.24972 0.24313 0.22499 R8 R4 R13 D5 R1 1 -0.22090 0.20968 -0.20423 0.18506 0.18409 RFO step: Lambda0=1.465886203D-04 Lambda=-1.04192322D-01. 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)= 0.06784520 RMS(Int)= 0.00406068 Iteration 2 RMS(Cart)= 0.00469358 RMS(Int)= 0.00145371 Iteration 3 RMS(Cart)= 0.00002116 RMS(Int)= 0.00145358 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00145358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71026 -0.05148 0.00000 -0.04707 -0.04563 2.66463 R2 2.03197 0.01174 0.00000 0.01299 0.01299 2.04497 R3 2.02906 0.00974 0.00000 0.02140 0.02262 2.05168 R4 2.74991 -0.06129 0.00000 -0.08214 -0.08360 2.66632 R5 2.03634 0.01077 0.00000 0.00867 0.00867 2.04501 R6 2.04168 0.00880 0.00000 0.01114 0.00983 2.05151 R7 2.10822 -0.00927 0.00000 -0.00667 -0.00667 2.10155 R8 2.82088 -0.04683 0.00000 -0.04907 -0.04905 2.77184 R9 2.10917 -0.00919 0.00000 -0.00679 -0.00679 2.10238 R10 2.10976 -0.00668 0.00000 -0.00860 -0.00860 2.10117 R11 2.10719 -0.00636 0.00000 -0.01003 -0.01003 2.09716 R12 2.72621 -0.01136 0.00000 -0.04021 -0.04025 2.68596 R13 3.63548 0.00667 0.00000 -0.02648 -0.02759 3.60789 R14 2.10638 -0.00778 0.00000 -0.00577 -0.00577 2.10061 R15 2.10428 -0.00806 0.00000 -0.00962 -0.00962 2.09466 R16 3.69707 -0.00239 0.00000 0.12415 0.12527 3.82233 A1 2.11177 0.00901 0.00000 0.01135 0.00783 2.11960 A2 2.05494 -0.01677 0.00000 0.02671 0.02907 2.08400 A3 2.11564 0.00808 0.00000 -0.03417 -0.03749 2.07815 A4 2.09552 0.00611 0.00000 0.01855 0.01903 2.11454 A5 2.11967 -0.01202 0.00000 -0.02576 -0.02732 2.09235 A6 2.06546 0.00537 0.00000 0.00985 0.01028 2.07573 A7 1.98603 0.00546 0.00000 0.02018 0.01739 2.00343 A8 1.97124 0.02930 0.00000 0.04650 0.04869 2.01993 A9 1.92549 -0.00891 0.00000 0.01045 0.00799 1.93348 A10 2.00441 0.03126 0.00000 0.01939 0.01845 2.02286 A11 1.95726 0.00338 0.00000 0.02936 0.02871 1.98597 A12 1.92517 -0.00742 0.00000 0.01254 0.01133 1.93650 A13 1.88980 0.00345 0.00000 0.01530 0.01241 1.90221 A14 1.91715 0.00176 0.00000 0.03277 0.03150 1.94866 A15 2.39959 -0.01663 0.00000 -0.08388 -0.08325 2.31634 A16 1.94878 0.02261 0.00000 0.05158 0.05046 1.99924 A17 1.60774 -0.01099 0.00000 -0.00424 -0.00494 1.60280 A18 1.66817 0.00738 0.00000 0.00602 0.00557 1.67374 A19 1.95077 -0.00809 0.00000 0.00346 0.00406 1.95483 A20 1.98115 0.01875 0.00000 0.03790 0.03705 2.01820 A21 1.44244 0.02310 0.00000 0.05077 0.05305 1.49549 A22 1.89351 0.00724 0.00000 0.02139 0.01915 1.91266 A23 2.41657 -0.01688 0.00000 -0.02412 -0.02651 2.39006 A24 1.73874 -0.01440 0.00000 -0.06980 -0.07184 1.66690 A25 1.59133 -0.01506 0.00000 -0.15277 -0.15052 1.44081 A26 1.48125 -0.01698 0.00000 0.08354 0.08055 1.56180 D1 -0.88307 0.02337 0.00000 0.04057 0.04015 -0.84292 D2 -3.09586 0.00567 0.00000 -0.03159 -0.03390 -3.12976 D3 2.21513 0.03177 0.00000 0.14042 0.14153 2.35666 D4 0.00234 0.01407 0.00000 0.06827 0.06748 0.06982 D5 -1.63646 0.02115 0.00000 0.01237 0.01059 -1.62587 D6 1.46163 0.02959 0.00000 0.11366 0.11068 1.57232 D7 -3.12623 -0.00277 0.00000 -0.02580 -0.02623 3.13073 D8 0.94111 -0.02222 0.00000 -0.08594 -0.08678 0.85433 D9 -0.06246 -0.01080 0.00000 0.01516 0.01547 -0.04699 D10 -2.27831 -0.03025 0.00000 -0.04498 -0.04509 -2.32339 D11 1.56546 -0.01236 0.00000 -0.04947 -0.05130 1.51416 D12 -1.65265 -0.02020 0.00000 -0.00879 -0.01011 -1.66276 D13 -0.01946 0.00041 0.00000 0.05081 0.05119 0.03172 D14 2.21268 0.02450 0.00000 0.11835 0.11880 2.33147 D15 -2.26401 -0.02331 0.00000 -0.02305 -0.02379 -2.28779 D16 -0.03187 0.00078 0.00000 0.04449 0.04382 0.01195 D17 -0.01239 0.00210 0.00000 -0.00654 -0.00544 -0.01783 D18 2.13619 0.01968 0.00000 0.05341 0.05400 2.19018 D19 -2.44821 0.01230 0.00000 -0.00427 -0.00342 -2.45163 D20 -2.10916 -0.01805 0.00000 -0.08109 -0.08130 -2.19046 D21 0.03942 -0.00048 0.00000 -0.02113 -0.02187 0.01755 D22 1.73821 -0.00786 0.00000 -0.07881 -0.07928 1.65893 D23 2.52443 -0.01206 0.00000 -0.08561 -0.08515 2.43928 D24 -1.61017 0.00551 0.00000 -0.02566 -0.02572 -1.63589 D25 0.08862 -0.00187 0.00000 -0.08334 -0.08313 0.00548 D26 -0.01198 0.01610 0.00000 0.05656 0.05641 0.04442 D27 2.08789 -0.00373 0.00000 0.01895 0.01963 2.10752 D28 -2.24047 0.01832 0.00000 0.07091 0.07035 -2.17012 D29 2.18728 -0.01416 0.00000 -0.01500 -0.01206 2.17523 D30 0.18496 -0.02254 0.00000 -0.07133 -0.06933 0.11563 D31 -2.12871 0.00890 0.00000 0.03493 0.03448 -2.09423 Item Value Threshold Converged? Maximum Force 0.061291 0.000450 NO RMS Force 0.018162 0.000300 NO Maximum Displacement 0.219315 0.001800 NO RMS Displacement 0.068239 0.001200 NO Predicted change in Energy=-4.229261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372504 -0.048899 -0.296792 2 6 0 0.492921 2.498962 -0.260635 3 6 0 1.894090 0.793883 -1.299760 4 1 0 3.001720 0.772735 -1.397021 5 6 0 1.398565 2.174421 -1.292756 6 1 0 2.236601 2.898461 -1.398520 7 1 0 0.082116 3.495948 -0.169243 8 1 0 1.682638 -1.082013 -0.209962 9 6 0 1.699366 2.105141 1.521431 10 1 0 2.519083 2.851767 1.438287 11 1 0 1.062664 2.363468 2.392906 12 6 0 2.200411 0.775061 1.529790 13 1 0 3.307451 0.746432 1.433423 14 1 0 1.885916 0.149539 2.389132 15 1 0 0.604011 0.329035 0.370544 16 1 0 0.172003 1.732631 0.438153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.695658 0.000000 3 C 1.410062 2.439334 0.000000 4 H 2.130712 3.250432 1.112094 0.000000 5 C 2.436344 1.410954 1.466792 2.132065 0.000000 6 H 3.263035 2.120095 2.134553 2.259229 1.112530 7 H 3.774561 1.082171 3.444194 4.177010 2.177557 8 H 1.082149 3.773775 2.179760 2.566940 3.443472 9 C 2.837722 2.187777 3.117119 3.462484 2.831065 10 H 3.569174 2.667610 3.481724 3.548842 3.028688 11 H 3.626292 2.717397 4.097639 4.544658 3.705762 12 C 2.168120 3.015457 2.846145 3.034522 3.250835 13 H 2.714814 3.723275 3.077357 2.847030 3.621470 14 H 2.741744 3.805456 3.744752 3.996042 4.230125 15 H 1.085704 2.262590 2.161088 3.011671 2.608319 16 H 2.270506 1.085613 2.620529 3.506645 2.166951 6 7 8 9 10 6 H 0.000000 7 H 2.551454 0.000000 8 H 4.190909 4.849851 0.000000 9 C 3.073124 2.721805 3.627114 0.000000 10 H 2.851220 2.989637 4.346377 1.111889 0.000000 11 H 4.004904 2.967927 4.362411 1.109771 1.808560 12 C 3.617339 3.844101 2.596835 1.421347 2.103006 13 H 3.714546 4.531132 2.946854 2.107076 2.248106 14 H 4.693172 4.582296 2.883285 2.147577 2.933776 15 H 3.520921 3.254701 1.868550 2.383043 3.342417 16 H 2.999181 1.867162 3.259492 1.909213 2.785950 11 12 13 14 15 11 H 0.000000 12 C 2.135995 0.000000 13 H 2.928221 1.111595 0.000000 14 H 2.362042 1.108447 1.813952 0.000000 15 H 2.905035 2.022692 2.934709 2.397957 0.000000 16 H 2.238815 2.494605 3.434266 3.041382 1.470130 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 0.202336 -1.366283 -0.597669 2 6 0 0.722991 1.278125 -0.546748 3 6 0 1.199443 -0.955286 0.310700 4 1 0 1.074201 -1.340694 1.346329 5 6 0 1.497451 0.480867 0.322379 6 1 0 1.545386 0.868783 1.363986 7 1 0 0.864878 2.349675 -0.599121 8 1 0 -0.098050 -2.403012 -0.675177 9 6 0 -1.298962 0.905461 0.201045 10 1 0 -1.265968 1.324721 1.230331 11 1 0 -1.980240 1.524132 -0.419195 12 6 0 -1.605333 -0.482447 0.209739 13 1 0 -1.732454 -0.874423 1.242134 14 1 0 -2.470959 -0.786364 -0.412338 15 1 0 -0.237351 -0.637851 -1.272069 16 1 0 -0.007005 0.812408 -1.201554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5465347 3.5247685 2.4073213 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8618156078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998431 0.000189 0.001237 0.055977 Ang= 6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.232468755906 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0109 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 0.033047592 0.013365199 -0.027174033 2 6 0.033576953 0.004680257 -0.034520813 3 6 -0.011038378 0.040413640 0.065097183 4 1 -0.008287594 -0.015895273 -0.028431928 5 6 0.018977413 -0.036979401 0.068625286 6 1 -0.016597770 0.006862652 -0.029186164 7 1 -0.000175229 0.007768072 0.003886073 8 1 0.002835292 -0.007525785 0.001537050 9 6 0.048627135 -0.021357867 0.041718588 10 1 -0.012518099 0.005220267 -0.017810342 11 1 -0.014758657 0.001707322 -0.016800229 12 6 0.013315833 0.049302595 0.025964437 13 1 -0.006791774 -0.012214260 -0.017785552 14 1 -0.010729033 -0.010101554 -0.018011653 15 1 -0.028710822 -0.028962776 -0.009676942 16 1 -0.040772862 0.003716911 -0.007430962 ------------------------------------------------------------------- Cartesian Forces: Max 0.068625286 RMS 0.026067090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030769137 RMS 0.013381872 Search for a saddle point. Step number 3 out of a maximum of 83 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 --- -0.36784 -0.00891 0.00487 0.00888 0.01002 Eigenvalues --- 0.01110 0.01635 0.01738 0.02278 0.02551 Eigenvalues --- 0.02950 0.03325 0.03758 0.04096 0.04310 Eigenvalues --- 0.05055 0.05737 0.06321 0.06946 0.07271 Eigenvalues --- 0.08061 0.09465 0.09790 0.10464 0.11485 Eigenvalues --- 0.11972 0.18726 0.24751 0.29074 0.30862 Eigenvalues --- 0.31241 0.31343 0.32305 0.33962 0.34683 Eigenvalues --- 0.35438 0.37091 0.39006 0.40469 0.42262 Eigenvalues --- 0.46523 0.65141 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R8 1 -0.49034 -0.47375 -0.24866 0.24782 -0.22306 D6 R13 R4 R1 D5 1 0.21173 -0.20913 0.20350 0.19194 0.17556 RFO step: Lambda0=9.853953196D-07 Lambda=-8.13430386D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.06049512 RMS(Int)= 0.00340969 Iteration 2 RMS(Cart)= 0.00407160 RMS(Int)= 0.00129762 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00129756 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00129756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66463 -0.03011 0.00000 -0.03578 -0.03682 2.62782 R2 2.04497 0.00812 0.00000 0.00566 0.00566 2.05062 R3 2.05168 0.00836 0.00000 0.00201 0.00100 2.05268 R4 2.66632 -0.03077 0.00000 -0.02376 -0.02265 2.64367 R5 2.04501 0.00755 0.00000 0.00983 0.00983 2.05483 R6 2.05151 0.00710 0.00000 0.01252 0.01343 2.06494 R7 2.10155 -0.00547 0.00000 -0.00561 -0.00561 2.09595 R8 2.77184 -0.02523 0.00000 -0.03203 -0.03192 2.73991 R9 2.10238 -0.00526 0.00000 -0.00469 -0.00469 2.09769 R10 2.10117 -0.00439 0.00000 -0.00381 -0.00381 2.09736 R11 2.09716 -0.00433 0.00000 -0.00584 -0.00584 2.09132 R12 2.68596 -0.00711 0.00000 -0.03208 -0.03207 2.65389 R13 3.60789 0.01035 0.00000 0.17365 0.17423 3.78212 R14 2.10061 -0.00491 0.00000 -0.00766 -0.00766 2.09295 R15 2.09466 -0.00522 0.00000 -0.00819 -0.00819 2.08647 R16 3.82233 0.00479 0.00000 -0.02476 -0.02542 3.79692 A1 2.11960 0.00568 0.00000 0.01037 0.01083 2.13043 A2 2.08400 -0.00956 0.00000 -0.01835 -0.01978 2.06422 A3 2.07815 0.00345 0.00000 0.00975 0.01019 2.08834 A4 2.11454 0.00556 0.00000 0.00069 -0.00204 2.11251 A5 2.09235 -0.00868 0.00000 0.03152 0.03269 2.12505 A6 2.07573 0.00293 0.00000 -0.03520 -0.03763 2.03810 A7 2.00343 0.00389 0.00000 0.02490 0.02410 2.02752 A8 2.01993 0.02215 0.00000 0.01385 0.01279 2.03272 A9 1.93348 -0.00573 0.00000 0.01570 0.01491 1.94839 A10 2.02286 0.02318 0.00000 0.03856 0.03966 2.06252 A11 1.98597 0.00358 0.00000 0.01866 0.01648 2.00245 A12 1.93650 -0.00496 0.00000 0.01236 0.01013 1.94663 A13 1.90221 0.00251 0.00000 0.01181 0.01000 1.91221 A14 1.94866 0.00178 0.00000 0.02144 0.02129 1.96995 A15 2.31634 -0.01522 0.00000 -0.02456 -0.02548 2.29086 A16 1.99924 0.01795 0.00000 0.03282 0.03164 2.03088 A17 1.60280 -0.01140 0.00000 -0.05873 -0.05914 1.54367 A18 1.67374 0.00730 0.00000 0.01437 0.01562 1.68936 A19 1.95483 -0.00375 0.00000 0.03450 0.03476 1.98959 A20 2.01820 0.01452 0.00000 0.03661 0.03597 2.05417 A21 1.49549 0.02007 0.00000 0.03468 0.03530 1.53079 A22 1.91266 0.00518 0.00000 0.01760 0.01295 1.92561 A23 2.39006 -0.01678 0.00000 -0.09054 -0.09132 2.29875 A24 1.66690 -0.01407 0.00000 -0.02696 -0.02899 1.63791 A25 1.44081 -0.00776 0.00000 0.06371 0.06091 1.50172 A26 1.56180 -0.00992 0.00000 -0.15769 -0.15506 1.40674 D1 -0.84292 0.02099 0.00000 0.10680 0.10733 -0.73559 D2 -3.12976 0.00278 0.00000 0.04280 0.04304 -3.08672 D3 2.35666 0.02948 0.00000 0.07067 0.07041 2.42707 D4 0.06982 0.01127 0.00000 0.00667 0.00612 0.07594 D5 -1.62587 0.01462 0.00000 0.05175 0.05328 -1.57260 D6 1.57232 0.02281 0.00000 0.01643 0.01722 1.58954 D7 3.13073 -0.00159 0.00000 0.02133 0.02293 -3.12953 D8 0.85433 -0.02085 0.00000 -0.05429 -0.05409 0.80024 D9 -0.04699 -0.00792 0.00000 -0.07713 -0.07676 -0.12375 D10 -2.32339 -0.02717 0.00000 -0.15275 -0.15378 -2.47717 D11 1.51416 -0.00944 0.00000 0.02021 0.02179 1.53595 D12 -1.66276 -0.01556 0.00000 -0.07536 -0.07319 -1.73595 D13 0.03172 0.00042 0.00000 -0.04766 -0.04837 -0.01665 D14 2.33147 0.02268 0.00000 0.02838 0.02873 2.36020 D15 -2.28779 -0.02090 0.00000 -0.11354 -0.11423 -2.40202 D16 0.01195 0.00136 0.00000 -0.03750 -0.03713 -0.02517 D17 -0.01783 0.00183 0.00000 -0.00316 -0.00353 -0.02136 D18 2.19018 0.01819 0.00000 0.08385 0.08425 2.27444 D19 -2.45163 0.01152 0.00000 0.06890 0.06849 -2.38314 D20 -2.19046 -0.01732 0.00000 -0.06300 -0.06353 -2.25399 D21 0.01755 -0.00096 0.00000 0.02401 0.02425 0.04180 D22 1.65893 -0.00763 0.00000 0.00906 0.00848 1.66741 D23 2.43928 -0.01064 0.00000 -0.00925 -0.00943 2.42985 D24 -1.63589 0.00572 0.00000 0.07776 0.07835 -1.55755 D25 0.00548 -0.00095 0.00000 0.06281 0.06258 0.06807 D26 0.04442 0.01442 0.00000 0.02991 0.02853 0.07295 D27 2.10752 -0.00213 0.00000 -0.02843 -0.02841 2.07910 D28 -2.17012 0.01512 0.00000 -0.00169 -0.00301 -2.17313 D29 2.17523 -0.00923 0.00000 -0.04651 -0.04775 2.12747 D30 0.11563 -0.01884 0.00000 -0.09657 -0.09354 0.02209 D31 -2.09423 0.00733 0.00000 -0.00623 -0.00875 -2.10297 Item Value Threshold Converged? Maximum Force 0.030769 0.000450 NO RMS Force 0.013382 0.000300 NO Maximum Displacement 0.219126 0.001800 NO RMS Displacement 0.061133 0.001200 NO Predicted change in Energy=-3.215211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400674 -0.081290 -0.321068 2 6 0 0.505935 2.495516 -0.203560 3 6 0 1.896084 0.796725 -1.278864 4 1 0 2.987919 0.749009 -1.468024 5 6 0 1.425726 2.166213 -1.204889 6 1 0 2.258333 2.890138 -1.326993 7 1 0 0.114075 3.505723 -0.112440 8 1 0 1.729517 -1.113660 -0.260976 9 6 0 1.705307 2.123617 1.501875 10 1 0 2.512248 2.871082 1.353673 11 1 0 1.053880 2.442429 2.337781 12 6 0 2.185596 0.804933 1.553545 13 1 0 3.281429 0.719077 1.417801 14 1 0 1.852135 0.169865 2.392922 15 1 0 0.647154 0.283851 0.370871 16 1 0 0.056046 1.733344 0.437325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730256 0.000000 3 C 1.390580 2.444317 0.000000 4 H 2.127029 3.287766 1.109127 0.000000 5 C 2.415168 1.398970 1.449899 2.125595 0.000000 6 H 3.252207 2.118662 2.125070 2.266412 1.110051 7 H 3.816481 1.087371 3.445979 4.206668 2.169829 8 H 1.085143 3.811377 2.171038 2.551485 3.426489 9 C 2.877071 2.117855 3.086996 3.514959 2.721498 10 H 3.571674 2.567356 3.407765 3.562503 2.867683 11 H 3.682242 2.600284 4.061745 4.592639 3.572825 12 C 2.217130 2.960870 2.847178 3.126776 3.168508 13 H 2.683559 3.672590 3.032690 2.900867 3.523682 14 H 2.762723 3.736659 3.725170 4.065995 4.136601 15 H 1.086232 2.289405 2.131781 3.012821 2.575360 16 H 2.382453 1.092721 2.684828 3.632513 2.181803 6 7 8 9 10 6 H 0.000000 7 H 2.540064 0.000000 8 H 4.176893 4.895959 0.000000 9 C 2.982597 2.654854 3.686216 0.000000 10 H 2.692732 2.881578 4.370117 1.109874 0.000000 11 H 3.883520 2.831504 4.455984 1.106679 1.810815 12 C 3.556807 3.789587 2.679830 1.404377 2.101338 13 H 3.646111 4.487668 2.930127 2.112809 2.286236 14 H 4.626300 4.519473 2.950533 2.152364 2.968561 15 H 3.503052 3.301246 1.877173 2.404911 3.337400 16 H 3.049764 1.856593 3.375435 2.001409 2.857808 11 12 13 14 15 11 H 0.000000 12 C 2.139439 0.000000 13 H 2.962816 1.107541 0.000000 14 H 2.409315 1.104111 1.815317 0.000000 15 H 2.948495 2.009241 2.867907 2.356621 0.000000 16 H 2.260576 2.577378 3.520392 3.081357 1.566798 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 0.392298 -1.378158 -0.578954 2 6 0 0.526610 1.348688 -0.555157 3 6 0 1.298758 -0.804656 0.305996 4 1 0 1.314048 -1.225859 1.331918 5 6 0 1.357967 0.643946 0.321941 6 1 0 1.380675 1.039412 1.358910 7 1 0 0.541174 2.435402 -0.590032 8 1 0 0.237309 -2.450953 -0.630186 9 6 0 -1.358681 0.763371 0.211908 10 1 0 -1.305217 1.186971 1.236372 11 1 0 -2.068850 1.354704 -0.396963 12 6 0 -1.541237 -0.629078 0.205895 13 1 0 -1.580938 -1.082483 1.215595 14 1 0 -2.345428 -1.038451 -0.430306 15 1 0 -0.157943 -0.723099 -1.248308 16 1 0 -0.069122 0.839680 -1.316769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4841379 3.6523136 2.4451239 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2546387869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998284 0.003252 -0.000805 -0.058457 Ang= 6.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.201767000342 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0095 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 0.022737200 0.008527378 -0.018592701 2 6 0.021075479 0.001913513 -0.022103054 3 6 0.000624226 0.031485156 0.052483761 4 1 -0.008295908 -0.013457497 -0.026369697 5 6 0.016057376 -0.026106688 0.050857236 6 1 -0.014633484 0.007899655 -0.025885160 7 1 0.001844686 0.006103209 0.003660981 8 1 0.002006792 -0.005102949 0.002060340 9 6 0.042381949 -0.010164149 0.039009699 10 1 -0.009975452 0.004119054 -0.014945692 11 1 -0.013407635 -0.000055540 -0.013637983 12 6 0.015970033 0.037374060 0.023771978 13 1 -0.005665941 -0.010074409 -0.015413885 14 1 -0.010776189 -0.008766576 -0.014853777 15 1 -0.027326430 -0.026869672 -0.007357519 16 1 -0.032616699 0.003175454 -0.012684527 ------------------------------------------------------------------- Cartesian Forces: Max 0.052483761 RMS 0.020921712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026256874 RMS 0.010333092 Search for a saddle point. Step number 4 out of a maximum of 83 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 --- -0.36401 -0.00348 0.00480 0.00936 0.01095 Eigenvalues --- 0.01394 0.01598 0.01736 0.02361 0.02627 Eigenvalues --- 0.02927 0.03323 0.03809 0.04084 0.04366 Eigenvalues --- 0.04990 0.05692 0.06293 0.06973 0.07275 Eigenvalues --- 0.08044 0.09533 0.09784 0.10471 0.11451 Eigenvalues --- 0.11886 0.18686 0.24707 0.29082 0.30898 Eigenvalues --- 0.31240 0.31351 0.32292 0.33961 0.34670 Eigenvalues --- 0.35552 0.37010 0.38988 0.40471 0.42245 Eigenvalues --- 0.46477 0.65551 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R16 R8 1 -0.48133 -0.47447 0.25519 -0.25359 -0.22574 D6 R13 R4 R1 D5 1 0.21607 -0.21351 0.20877 0.18743 0.17724 RFO step: Lambda0=9.342589524D-05 Lambda=-6.45322757D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.06561120 RMS(Int)= 0.00392520 Iteration 2 RMS(Cart)= 0.00475687 RMS(Int)= 0.00151435 Iteration 3 RMS(Cart)= 0.00002191 RMS(Int)= 0.00151423 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00151423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62782 -0.01517 0.00000 -0.00118 0.00024 2.62805 R2 2.05062 0.00558 0.00000 0.00759 0.00759 2.05821 R3 2.05268 0.00680 0.00000 0.01344 0.01470 2.06738 R4 2.64367 -0.01949 0.00000 -0.00875 -0.01025 2.63342 R5 2.05483 0.00531 0.00000 0.00343 0.00343 2.05827 R6 2.06494 0.00552 0.00000 -0.00052 -0.00182 2.06312 R7 2.09595 -0.00309 0.00000 -0.00350 -0.00350 2.09245 R8 2.73991 -0.01379 0.00000 -0.02103 -0.02108 2.71883 R9 2.09769 -0.00298 0.00000 -0.00467 -0.00467 2.09302 R10 2.09736 -0.00248 0.00000 -0.00648 -0.00648 2.09088 R11 2.09132 -0.00242 0.00000 -0.00621 -0.00621 2.08511 R12 2.65389 -0.00237 0.00000 -0.02180 -0.02172 2.63217 R13 3.78212 0.01308 0.00000 0.00483 0.00390 3.78602 R14 2.09295 -0.00294 0.00000 -0.00284 -0.00284 2.09010 R15 2.08647 -0.00300 0.00000 -0.00407 -0.00407 2.08240 R16 3.79692 0.00748 0.00000 0.17479 0.17573 3.97265 A1 2.13043 0.00427 0.00000 0.00112 -0.00282 2.12760 A2 2.06422 -0.00594 0.00000 0.03846 0.04048 2.10470 A3 2.08834 0.00153 0.00000 -0.04164 -0.04515 2.04319 A4 2.11251 0.00339 0.00000 0.00443 0.00486 2.11737 A5 2.12505 -0.00562 0.00000 -0.00877 -0.01025 2.11480 A6 2.03810 0.00159 0.00000 0.00922 0.00953 2.04764 A7 2.02752 0.00303 0.00000 0.00980 0.00712 2.03465 A8 2.03272 0.01692 0.00000 0.03296 0.03512 2.06783 A9 1.94839 -0.00358 0.00000 0.01670 0.01449 1.96289 A10 2.06252 0.01595 0.00000 0.00801 0.00709 2.06961 A11 2.00245 0.00251 0.00000 0.02128 0.02058 2.02303 A12 1.94663 -0.00251 0.00000 0.02023 0.01934 1.96597 A13 1.91221 0.00149 0.00000 0.01726 0.01400 1.92620 A14 1.96995 0.00269 0.00000 0.03695 0.03587 2.00582 A15 2.29086 -0.01297 0.00000 -0.08314 -0.08248 2.20838 A16 2.03088 0.01300 0.00000 0.03317 0.03192 2.06279 A17 1.54367 -0.00883 0.00000 -0.02782 -0.02855 1.51511 A18 1.68936 0.00486 0.00000 0.01338 0.01356 1.70292 A19 1.98959 -0.00225 0.00000 0.02005 0.02062 2.01021 A20 2.05417 0.01110 0.00000 0.02218 0.02087 2.07504 A21 1.53079 0.01655 0.00000 0.04488 0.04697 1.57776 A22 1.92561 0.00357 0.00000 0.01504 0.01252 1.93813 A23 2.29875 -0.01392 0.00000 -0.03528 -0.03768 2.26107 A24 1.63791 -0.01425 0.00000 -0.07567 -0.07707 1.56085 A25 1.50172 -0.00588 0.00000 -0.16368 -0.16048 1.34124 A26 1.40674 -0.00282 0.00000 0.05799 0.05460 1.46134 D1 -0.73559 0.01831 0.00000 0.04625 0.04557 -0.69002 D2 -3.08672 0.00049 0.00000 -0.03160 -0.03351 -3.12023 D3 2.42707 0.02626 0.00000 0.16052 0.16135 2.58842 D4 0.07594 0.00844 0.00000 0.08266 0.08228 0.15822 D5 -1.57260 0.00913 0.00000 -0.00318 -0.00528 -1.57788 D6 1.58954 0.01685 0.00000 0.10775 0.10460 1.69414 D7 -3.12953 -0.00062 0.00000 -0.03778 -0.03831 3.11534 D8 0.80024 -0.01841 0.00000 -0.10621 -0.10683 0.69341 D9 -0.12375 -0.00622 0.00000 0.00664 0.00685 -0.11690 D10 -2.47717 -0.02401 0.00000 -0.06179 -0.06167 -2.53884 D11 1.53595 -0.00558 0.00000 -0.05410 -0.05613 1.47983 D12 -1.73595 -0.01078 0.00000 -0.01176 -0.01298 -1.74893 D13 -0.01665 0.00089 0.00000 0.04693 0.04746 0.03081 D14 2.36020 0.01992 0.00000 0.11397 0.11462 2.47482 D15 -2.40202 -0.01849 0.00000 -0.02406 -0.02482 -2.42684 D16 -0.02517 0.00054 0.00000 0.04298 0.04234 0.01716 D17 -0.02136 0.00120 0.00000 -0.00827 -0.00721 -0.02857 D18 2.27444 0.01603 0.00000 0.06050 0.06104 2.33548 D19 -2.38314 0.00847 0.00000 -0.00172 -0.00130 -2.38444 D20 -2.25399 -0.01550 0.00000 -0.09914 -0.09917 -2.35316 D21 0.04180 -0.00067 0.00000 -0.03036 -0.03092 0.01088 D22 1.66741 -0.00823 0.00000 -0.09258 -0.09326 1.57415 D23 2.42985 -0.00974 0.00000 -0.07897 -0.07815 2.35170 D24 -1.55755 0.00509 0.00000 -0.01019 -0.00990 -1.56744 D25 0.06807 -0.00247 0.00000 -0.07241 -0.07224 -0.00417 D26 0.07295 0.01010 0.00000 0.07921 0.07832 0.15127 D27 2.07910 -0.00117 0.00000 0.04508 0.04623 2.12534 D28 -2.17313 0.01102 0.00000 0.07556 0.07522 -2.09791 D29 2.12747 -0.00800 0.00000 0.00817 0.01082 2.13829 D30 0.02209 -0.01486 0.00000 -0.04881 -0.04593 -0.02384 D31 -2.10297 0.00418 0.00000 0.03363 0.03309 -2.06989 Item Value Threshold Converged? Maximum Force 0.026257 0.000450 NO RMS Force 0.010333 0.000300 NO Maximum Displacement 0.219780 0.001800 NO RMS Displacement 0.066335 0.001200 NO Predicted change in Energy=-2.745230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407345 -0.082582 -0.259678 2 6 0 0.505803 2.535036 -0.222219 3 6 0 1.922953 0.809373 -1.193821 4 1 0 3.011249 0.748569 -1.388698 5 6 0 1.440500 2.164797 -1.187227 6 1 0 2.239702 2.902869 -1.395218 7 1 0 0.128880 3.555100 -0.161146 8 1 0 1.746808 -1.115882 -0.202021 9 6 0 1.712039 2.112880 1.536975 10 1 0 2.472391 2.898586 1.367398 11 1 0 1.037740 2.402564 2.360919 12 6 0 2.200469 0.808641 1.514099 13 1 0 3.281818 0.714827 1.301498 14 1 0 1.891290 0.110328 2.308505 15 1 0 0.551787 0.195786 0.362733 16 1 0 0.061287 1.795679 0.446879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.768774 0.000000 3 C 1.390704 2.435208 0.000000 4 H 2.130260 3.290805 1.107277 0.000000 5 C 2.431493 1.393548 1.438742 2.124510 0.000000 6 H 3.300786 2.125472 2.126879 2.288304 1.107580 7 H 3.857060 1.089188 3.438623 4.206132 2.169362 8 H 1.089159 3.856126 2.172855 2.546211 3.439085 9 C 2.853218 2.174393 3.033292 3.479777 2.738193 10 H 3.559364 2.554706 3.350603 3.536807 2.851203 11 H 3.630439 2.640664 3.994751 4.548633 3.578839 12 C 2.137665 2.977773 2.722104 3.014499 3.116709 13 H 2.566473 3.652552 2.842899 2.703979 3.418569 14 H 2.620493 3.768734 3.571548 3.915478 4.079730 15 H 1.094013 2.411716 2.163202 3.069533 2.658794 16 H 2.416394 1.091758 2.670299 3.628781 2.169972 6 7 8 9 10 6 H 0.000000 7 H 2.530594 0.000000 8 H 4.221021 4.943423 0.000000 9 C 3.082250 2.733130 3.667454 0.000000 10 H 2.772402 2.873935 4.370984 1.106448 0.000000 11 H 3.975372 2.918077 4.410317 1.103395 1.814206 12 C 3.584893 3.826351 2.618142 1.392884 2.112660 13 H 3.625715 4.488596 2.822821 2.115232 2.329875 14 H 4.651585 4.590394 2.797715 2.153510 2.999624 15 H 3.642491 3.426118 1.862121 2.529876 3.464563 16 H 3.060177 1.862746 3.426257 2.003474 2.806632 11 12 13 14 15 11 H 0.000000 12 C 2.147006 0.000000 13 H 3.001119 1.106036 0.000000 14 H 2.446557 1.101959 1.820178 0.000000 15 H 3.016416 2.102234 2.933215 2.363811 0.000000 16 H 2.232783 2.586369 3.502918 3.107245 1.675508 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 0.100539 -1.417613 -0.589979 2 6 0 0.790790 1.263413 -0.547955 3 6 0 1.072396 -0.997532 0.311734 4 1 0 1.022526 -1.428707 1.330392 5 6 0 1.445272 0.392023 0.320554 6 1 0 1.632410 0.776795 1.342153 7 1 0 1.020578 2.328000 -0.561352 8 1 0 -0.237860 -2.452052 -0.631083 9 6 0 -1.227217 0.977876 0.209739 10 1 0 -1.058999 1.428019 1.206384 11 1 0 -1.816932 1.660748 -0.425400 12 6 0 -1.575174 -0.370749 0.225909 13 1 0 -1.613480 -0.834800 1.229156 14 1 0 -2.415794 -0.711247 -0.399978 15 1 0 -0.261467 -0.743971 -1.372298 16 1 0 0.089382 0.892705 -1.297981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262773 3.7507187 2.4789357 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4477451915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996098 -0.001176 -0.001346 0.088235 Ang= -10.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.176290923215 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0083 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 0.014161097 0.009752796 -0.013633461 2 6 0.020663618 -0.001756341 -0.020852848 3 6 -0.001646452 0.022564671 0.042927407 4 1 -0.006675434 -0.012509339 -0.022940048 5 6 0.012172468 -0.016756273 0.047933944 6 1 -0.013520069 0.005247313 -0.023280834 7 1 0.001997186 0.004278622 0.003463154 8 1 0.003397856 -0.002967547 0.001594349 9 6 0.035649072 -0.004713435 0.033182958 10 1 -0.008151521 0.003171516 -0.012635433 11 1 -0.012013881 -0.000788655 -0.011279015 12 6 0.017205962 0.025700728 0.022199454 13 1 -0.004485794 -0.007241149 -0.011899809 14 1 -0.010000125 -0.006456383 -0.011442729 15 1 -0.019189700 -0.018581920 -0.011938881 16 1 -0.029564283 0.001055396 -0.011398207 ------------------------------------------------------------------- Cartesian Forces: Max 0.047933944 RMS 0.017478744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021979589 RMS 0.008303168 Search for a saddle point. Step number 5 out of a maximum of 83 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 --- -0.35724 0.00163 0.00713 0.00956 0.01116 Eigenvalues --- 0.01502 0.01611 0.01840 0.02486 0.02672 Eigenvalues --- 0.02941 0.03651 0.04013 0.04127 0.04333 Eigenvalues --- 0.04921 0.05634 0.06238 0.06989 0.07209 Eigenvalues --- 0.08043 0.09581 0.09899 0.10449 0.11416 Eigenvalues --- 0.11794 0.18643 0.24668 0.29022 0.30886 Eigenvalues --- 0.31237 0.31347 0.32305 0.33961 0.34663 Eigenvalues --- 0.35530 0.37008 0.38948 0.40498 0.42240 Eigenvalues --- 0.46715 0.65641 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R8 1 0.48408 0.46002 0.26536 -0.26329 0.23124 R13 D6 R4 R1 D5 1 0.21775 -0.20053 -0.19698 -0.18954 -0.16885 RFO step: Lambda0=4.631726703D-04 Lambda=-4.80913246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.05454800 RMS(Int)= 0.00548344 Iteration 2 RMS(Cart)= 0.00570597 RMS(Int)= 0.00171997 Iteration 3 RMS(Cart)= 0.00003648 RMS(Int)= 0.00171959 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62805 -0.01591 0.00000 -0.01182 -0.01183 2.61622 R2 2.05821 0.00396 0.00000 0.00772 0.00772 2.06593 R3 2.06738 0.00381 0.00000 0.00495 0.00476 2.07214 R4 2.63342 -0.01979 0.00000 -0.02348 -0.02330 2.61012 R5 2.05827 0.00351 0.00000 0.00822 0.00822 2.06649 R6 2.06312 0.00413 0.00000 0.00486 0.00490 2.06802 R7 2.09245 -0.00184 0.00000 -0.00507 -0.00507 2.08738 R8 2.71883 -0.01126 0.00000 -0.05389 -0.05372 2.66511 R9 2.09302 -0.00189 0.00000 -0.00516 -0.00516 2.08787 R10 2.09088 -0.00141 0.00000 -0.00571 -0.00571 2.08517 R11 2.08511 -0.00129 0.00000 -0.00589 -0.00589 2.07922 R12 2.63217 -0.00081 0.00000 0.00277 0.00260 2.63477 R13 3.78602 0.01298 0.00000 0.15038 0.15025 3.93626 R14 2.09010 -0.00148 0.00000 -0.00520 -0.00520 2.08490 R15 2.08240 -0.00135 0.00000 -0.00409 -0.00409 2.07831 R16 3.97265 0.00938 0.00000 0.09211 0.09221 4.06486 A1 2.12760 0.00204 0.00000 0.00313 0.00119 2.12879 A2 2.10470 -0.00422 0.00000 -0.00134 -0.00012 2.10458 A3 2.04319 0.00141 0.00000 -0.01075 -0.01257 2.03062 A4 2.11737 0.00202 0.00000 0.00213 0.00013 2.11750 A5 2.11480 -0.00299 0.00000 0.01044 0.01192 2.12672 A6 2.04764 0.00053 0.00000 -0.01833 -0.02023 2.02740 A7 2.03465 0.00194 0.00000 0.02468 0.01970 2.05434 A8 2.06783 0.01071 0.00000 0.02679 0.02613 2.09396 A9 1.96289 -0.00088 0.00000 0.04043 0.03603 1.99892 A10 2.06961 0.01179 0.00000 0.03265 0.03159 2.10120 A11 2.02303 0.00215 0.00000 0.03483 0.02955 2.05258 A12 1.96597 -0.00114 0.00000 0.03388 0.02834 1.99430 A13 1.92620 0.00097 0.00000 0.03071 0.02700 1.95320 A14 2.00582 0.00253 0.00000 0.03115 0.03025 2.03607 A15 2.20838 -0.00903 0.00000 -0.04844 -0.04803 2.16035 A16 2.06279 0.00896 0.00000 0.02883 0.02600 2.08880 A17 1.51511 -0.00800 0.00000 -0.07162 -0.07155 1.44356 A18 1.70292 0.00233 0.00000 0.00052 0.00093 1.70385 A19 2.01021 0.00020 0.00000 0.02578 0.02620 2.03641 A20 2.07504 0.00728 0.00000 0.02030 0.01894 2.09398 A21 1.57776 0.00995 0.00000 0.04932 0.04984 1.62760 A22 1.93813 0.00197 0.00000 0.03019 0.02556 1.96369 A23 2.26107 -0.01069 0.00000 -0.06683 -0.06781 2.19325 A24 1.56085 -0.01045 0.00000 -0.08798 -0.08914 1.47170 A25 1.34124 -0.00046 0.00000 -0.07615 -0.07671 1.26453 A26 1.46134 -0.00271 0.00000 -0.11238 -0.11130 1.35004 D1 -0.69002 0.01524 0.00000 0.15208 0.15224 -0.53778 D2 -3.12023 -0.00084 0.00000 0.00707 0.00656 -3.11367 D3 2.58842 0.02198 0.00000 0.23229 0.23232 2.82074 D4 0.15822 0.00590 0.00000 0.08729 0.08663 0.24486 D5 -1.57788 0.00415 0.00000 0.00946 0.00941 -1.56848 D6 1.69414 0.01050 0.00000 0.08489 0.08416 1.77830 D7 3.11534 0.00147 0.00000 -0.00834 -0.00740 3.10794 D8 0.69341 -0.01548 0.00000 -0.16085 -0.16145 0.53196 D9 -0.11690 -0.00444 0.00000 -0.08620 -0.08580 -0.20271 D10 -2.53884 -0.02140 0.00000 -0.23871 -0.23985 -2.77869 D11 1.47983 -0.00050 0.00000 0.02197 0.02237 1.50219 D12 -1.74893 -0.00610 0.00000 -0.05194 -0.05130 -1.80022 D13 0.03081 -0.00047 0.00000 -0.01337 -0.01356 0.01725 D14 2.47482 0.01702 0.00000 0.13481 0.13606 2.61088 D15 -2.42684 -0.01677 0.00000 -0.14694 -0.14873 -2.57557 D16 0.01716 0.00072 0.00000 0.00124 0.00089 0.01806 D17 -0.02857 0.00136 0.00000 0.00425 0.00478 -0.02379 D18 2.33548 0.01389 0.00000 0.11250 0.11336 2.44884 D19 -2.38444 0.00747 0.00000 0.03928 0.03920 -2.34524 D20 -2.35316 -0.01338 0.00000 -0.11452 -0.11511 -2.46828 D21 0.01088 -0.00085 0.00000 -0.00628 -0.00653 0.00435 D22 1.57415 -0.00728 0.00000 -0.07950 -0.08070 1.49346 D23 2.35170 -0.00672 0.00000 -0.03690 -0.03645 2.31525 D24 -1.56744 0.00581 0.00000 0.07134 0.07213 -1.49532 D25 -0.00417 -0.00062 0.00000 -0.00188 -0.00204 -0.00621 D26 0.15127 0.00733 0.00000 0.04052 0.03872 0.18999 D27 2.12534 0.00001 0.00000 0.01118 0.01126 2.13660 D28 -2.09791 0.00810 0.00000 0.03161 0.03021 -2.06770 D29 2.13829 -0.00501 0.00000 -0.00999 -0.00885 2.12944 D30 -0.02384 -0.00922 0.00000 -0.05810 -0.05392 -0.07777 D31 -2.06989 0.00217 0.00000 0.00973 0.00738 -2.06251 Item Value Threshold Converged? Maximum Force 0.021980 0.000450 NO RMS Force 0.008303 0.000300 NO Maximum Displacement 0.164605 0.001800 NO RMS Displacement 0.056000 0.001200 NO Predicted change in Energy=-3.122697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441005 -0.099182 -0.221348 2 6 0 0.531173 2.549333 -0.174064 3 6 0 1.945257 0.825167 -1.120230 4 1 0 2.998394 0.714267 -1.434450 5 6 0 1.477217 2.155402 -1.100122 6 1 0 2.224093 2.904398 -1.419306 7 1 0 0.180507 3.583934 -0.124475 8 1 0 1.798680 -1.131817 -0.191044 9 6 0 1.720813 2.134281 1.543679 10 1 0 2.448286 2.936531 1.332196 11 1 0 1.003272 2.426209 2.325035 12 6 0 2.202221 0.826423 1.502268 13 1 0 3.265857 0.698214 1.238688 14 1 0 1.861187 0.091535 2.246032 15 1 0 0.530241 0.117302 0.349633 16 1 0 -0.016143 1.824574 0.436487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.800833 0.000000 3 C 1.384442 2.422316 0.000000 4 H 2.135129 3.323134 1.104595 0.000000 5 C 2.420063 1.381218 1.410316 2.121939 0.000000 6 H 3.327134 2.131355 2.119056 2.323025 1.104852 7 H 3.894045 1.093538 3.422962 4.229836 2.161955 8 H 1.093244 3.893293 2.171326 2.528517 3.425721 9 C 2.860415 2.130294 2.976670 3.538065 2.655083 10 H 3.555794 2.468615 3.274949 3.591017 2.733003 11 H 3.612933 2.546278 3.914144 4.587482 3.468380 12 C 2.099297 2.927612 2.635057 3.044796 3.010689 13 H 2.469339 3.591798 2.706399 2.686534 3.285219 14 H 2.510157 3.696833 3.446302 3.902176 3.950154 15 H 1.096529 2.487777 2.159592 3.103401 2.674397 16 H 2.501373 1.094351 2.696159 3.717610 2.168118 6 7 8 9 10 6 H 0.000000 7 H 2.512887 0.000000 8 H 4.240357 4.986103 0.000000 9 C 3.102523 2.693840 3.699016 0.000000 10 H 2.760807 2.771974 4.392460 1.103425 0.000000 11 H 3.967261 2.831496 4.429772 1.100275 1.825986 12 C 3.585255 3.786488 2.620087 1.394260 2.131204 13 H 3.607971 4.439029 2.746954 2.131307 2.384792 14 H 4.634501 4.543219 2.727606 2.164674 3.045289 15 H 3.710280 3.516337 1.860529 2.628956 3.548574 16 H 3.103005 1.857067 3.525284 2.082981 2.848184 11 12 13 14 15 11 H 0.000000 12 C 2.161884 0.000000 13 H 3.047197 1.103283 0.000000 14 H 2.488566 1.099795 1.831911 0.000000 15 H 3.075227 2.151032 2.934531 2.316983 0.000000 16 H 2.228853 2.655811 3.561424 3.130853 1.794674 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 -0.032752 -1.442770 -0.577866 2 6 0 0.855122 1.213449 -0.548805 3 6 0 0.956469 -1.050171 0.307565 4 1 0 0.992320 -1.549827 1.292039 5 6 0 1.408209 0.285831 0.312232 6 1 0 1.753690 0.644876 1.298349 7 1 0 1.171802 2.260058 -0.536643 8 1 0 -0.425184 -2.463053 -0.592132 9 6 0 -1.125022 1.076116 0.224709 10 1 0 -0.861373 1.524319 1.197925 11 1 0 -1.620346 1.799726 -0.439858 12 6 0 -1.553493 -0.250555 0.242508 13 1 0 -1.572120 -0.751934 1.225109 14 1 0 -2.380147 -0.569811 -0.408850 15 1 0 -0.310371 -0.802732 -1.423831 16 1 0 0.200532 0.916967 -1.374162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3663342 3.9528519 2.5440977 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0423039452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 0.001510 -0.004945 0.037518 Ang= 4.34 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(RAM1) = 0.146143550327 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.005339564 0.006312890 -0.001414721 2 6 0.007635246 -0.000679829 -0.002232709 3 6 0.007071244 0.006864388 0.022904764 4 1 -0.005943755 -0.008999335 -0.016899943 5 6 0.012550141 -0.002273727 0.022232822 6 1 -0.010746798 0.003939136 -0.016695223 7 1 0.002659506 0.002330953 0.003037631 8 1 0.003109548 -0.000455292 0.001701256 9 6 0.024550792 -0.002468454 0.021062690 10 1 -0.004196790 0.001670993 -0.006902233 11 1 -0.007777618 -0.001690280 -0.006637544 12 6 0.012075383 0.015988335 0.014723139 13 1 -0.002196827 -0.003751134 -0.006114204 14 1 -0.006808848 -0.003018234 -0.006257934 15 1 -0.014688925 -0.013610436 -0.010770841 16 1 -0.022631863 -0.000159973 -0.011736950 ------------------------------------------------------------------- Cartesian Forces: Max 0.024550792 RMS 0.010629219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016780053 RMS 0.005009220 Search for a saddle point. Step number 6 out of a maximum of 83 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 --- -0.34877 0.00149 0.00718 0.00943 0.01114 Eigenvalues --- 0.01169 0.01598 0.01800 0.02503 0.02664 Eigenvalues --- 0.02906 0.03579 0.03914 0.04186 0.04510 Eigenvalues --- 0.05033 0.05549 0.06086 0.06860 0.07081 Eigenvalues --- 0.07881 0.09560 0.09836 0.10409 0.11345 Eigenvalues --- 0.11664 0.18479 0.24603 0.28997 0.30858 Eigenvalues --- 0.31233 0.31338 0.32290 0.33958 0.34684 Eigenvalues --- 0.35555 0.36888 0.38828 0.40517 0.42208 Eigenvalues --- 0.46749 0.65613 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R8 1 -0.46855 -0.44901 -0.27514 0.26945 -0.23407 R13 R4 D6 R1 D5 1 -0.22820 0.19754 0.19748 0.18738 0.16795 RFO step: Lambda0=5.658208235D-04 Lambda=-2.98065791D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.05372170 RMS(Int)= 0.01251287 Iteration 2 RMS(Cart)= 0.01390275 RMS(Int)= 0.00113103 Iteration 3 RMS(Cart)= 0.00020652 RMS(Int)= 0.00111336 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00111336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61622 -0.00322 0.00000 0.00977 0.00972 2.62594 R2 2.06593 0.00149 0.00000 0.00444 0.00444 2.07037 R3 2.07214 0.00270 0.00000 0.00311 0.00305 2.07519 R4 2.61012 -0.00147 0.00000 0.02697 0.02700 2.63712 R5 2.06649 0.00149 0.00000 0.00403 0.00403 2.07052 R6 2.06802 0.00308 0.00000 0.00085 0.00092 2.06894 R7 2.08738 0.00004 0.00000 -0.00388 -0.00388 2.08350 R8 2.66511 0.00315 0.00000 -0.01406 -0.01408 2.65104 R9 2.08787 0.00023 0.00000 -0.00374 -0.00374 2.08413 R10 2.08517 -0.00023 0.00000 -0.00162 -0.00162 2.08355 R11 2.07922 -0.00009 0.00000 -0.00003 -0.00003 2.07919 R12 2.63477 -0.00316 0.00000 0.01030 0.01031 2.64507 R13 3.93626 0.01136 0.00000 0.17169 0.17158 4.10785 R14 2.08490 -0.00022 0.00000 -0.00086 -0.00086 2.08404 R15 2.07831 -0.00010 0.00000 0.00122 0.00122 2.07953 R16 4.06486 0.00885 0.00000 0.10705 0.10715 4.17201 A1 2.12879 -0.00023 0.00000 -0.00734 -0.00932 2.11947 A2 2.10458 -0.00096 0.00000 -0.00088 -0.00305 2.10153 A3 2.03062 0.00005 0.00000 -0.01348 -0.01541 2.01521 A4 2.11750 0.00047 0.00000 -0.00666 -0.00912 2.10838 A5 2.12672 -0.00112 0.00000 0.00225 -0.00039 2.12633 A6 2.02740 -0.00018 0.00000 -0.01431 -0.01677 2.01064 A7 2.05434 0.00110 0.00000 0.02343 0.02062 2.07496 A8 2.09396 0.00361 0.00000 0.00270 -0.00012 2.09384 A9 1.99892 0.00095 0.00000 0.03966 0.03721 2.03613 A10 2.10120 0.00365 0.00000 0.00712 0.00413 2.10533 A11 2.05258 0.00113 0.00000 0.01856 0.01551 2.06809 A12 1.99430 0.00114 0.00000 0.04274 0.03995 2.03425 A13 1.95320 0.00093 0.00000 0.02710 0.02580 1.97901 A14 2.03607 0.00133 0.00000 0.02112 0.02039 2.05646 A15 2.16035 -0.00463 0.00000 -0.01101 -0.01094 2.14941 A16 2.08880 0.00329 0.00000 0.00263 0.00155 2.09034 A17 1.44356 -0.00531 0.00000 -0.07185 -0.07207 1.37149 A18 1.70385 0.00175 0.00000 -0.00199 -0.00175 1.70210 A19 2.03641 0.00042 0.00000 0.01015 0.00981 2.04622 A20 2.09398 0.00270 0.00000 -0.00166 -0.00169 2.09230 A21 1.62760 0.00540 0.00000 0.02934 0.02962 1.65722 A22 1.96369 0.00112 0.00000 0.02697 0.02587 1.98956 A23 2.19325 -0.00550 0.00000 -0.01941 -0.01983 2.17342 A24 1.47170 -0.00648 0.00000 -0.07378 -0.07406 1.39765 A25 1.26453 0.00267 0.00000 -0.08226 -0.08274 1.18180 A26 1.35004 0.00115 0.00000 -0.13649 -0.13628 1.21376 D1 -0.53778 0.01025 0.00000 0.16377 0.16386 -0.37392 D2 -3.11367 -0.00077 0.00000 0.02632 0.02637 -3.08730 D3 2.82074 0.01656 0.00000 0.28647 0.28610 3.10685 D4 0.24486 0.00555 0.00000 0.14902 0.14862 0.39347 D5 -1.56848 -0.00178 0.00000 -0.05985 -0.05951 -1.62799 D6 1.77830 0.00421 0.00000 0.05558 0.05515 1.83345 D7 3.10794 0.00089 0.00000 -0.02806 -0.02828 3.07966 D8 0.53196 -0.01075 0.00000 -0.17230 -0.17236 0.35960 D9 -0.20271 -0.00514 0.00000 -0.16525 -0.16533 -0.36803 D10 -2.77869 -0.01678 0.00000 -0.30948 -0.30940 -3.08809 D11 1.50219 0.00349 0.00000 0.09995 0.09969 1.60189 D12 -1.80022 -0.00218 0.00000 -0.02995 -0.02960 -1.82982 D13 0.01725 -0.00051 0.00000 -0.01760 -0.01800 -0.00075 D14 2.61088 0.01073 0.00000 0.11523 0.11625 2.72713 D15 -2.57557 -0.01121 0.00000 -0.14643 -0.14778 -2.72335 D16 0.01806 0.00003 0.00000 -0.01359 -0.01352 0.00454 D17 -0.02379 0.00084 0.00000 0.00880 0.00901 -0.01478 D18 2.44884 0.00782 0.00000 0.07405 0.07429 2.52313 D19 -2.34524 0.00346 0.00000 0.00571 0.00575 -2.33949 D20 -2.46828 -0.00769 0.00000 -0.07688 -0.07698 -2.54526 D21 0.00435 -0.00071 0.00000 -0.01163 -0.01170 -0.00735 D22 1.49346 -0.00507 0.00000 -0.07998 -0.08024 1.41322 D23 2.31525 -0.00285 0.00000 0.00696 0.00704 2.32228 D24 -1.49532 0.00413 0.00000 0.07221 0.07232 -1.42299 D25 -0.00621 -0.00023 0.00000 0.00387 0.00378 -0.00242 D26 0.18999 0.00372 0.00000 0.01802 0.01770 0.20769 D27 2.13660 0.00071 0.00000 0.00137 0.00137 2.13797 D28 -2.06770 0.00348 0.00000 -0.00172 -0.00122 -2.06892 D29 2.12944 -0.00236 0.00000 -0.00435 -0.00443 2.12501 D30 -0.07777 -0.00468 0.00000 -0.03401 -0.03328 -0.11105 D31 -2.06251 -0.00014 0.00000 -0.00905 -0.00993 -2.07243 Item Value Threshold Converged? Maximum Force 0.016780 0.000450 NO RMS Force 0.005009 0.000300 NO Maximum Displacement 0.217120 0.001800 NO RMS Displacement 0.062273 0.001200 NO Predicted change in Energy=-2.095513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482532 -0.098812 -0.177914 2 6 0 0.569632 2.555658 -0.108428 3 6 0 1.968146 0.827735 -1.092597 4 1 0 2.957054 0.657321 -1.549345 5 6 0 1.511508 2.153711 -1.056449 6 1 0 2.177974 2.916731 -1.492284 7 1 0 0.253936 3.602634 -0.040097 8 1 0 1.859081 -1.127332 -0.151771 9 6 0 1.727682 2.153171 1.552098 10 1 0 2.441862 2.966902 1.343663 11 1 0 0.952435 2.428876 2.282547 12 6 0 2.204622 0.837962 1.507933 13 1 0 3.267757 0.694872 1.252009 14 1 0 1.807868 0.087142 2.207804 15 1 0 0.515389 0.062592 0.316552 16 1 0 -0.085418 1.837410 0.395257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807922 0.000000 3 C 1.389588 2.431080 0.000000 4 H 2.150993 3.373382 1.102542 0.000000 5 C 2.417958 1.395505 1.402868 2.138161 0.000000 6 H 3.362247 2.152254 2.137214 2.390639 1.102874 7 H 3.902454 1.095670 3.427294 4.273119 2.171137 8 H 1.095593 3.902431 2.172403 2.518678 3.421182 9 C 2.850346 2.064079 2.967999 3.656210 2.617489 10 H 3.554451 2.404774 3.276555 3.737524 2.699514 11 H 3.567083 2.424741 3.871295 4.673361 3.396641 12 C 2.059379 2.869894 2.611280 3.153686 2.964398 13 H 2.421083 3.548688 2.683993 2.818782 3.246782 14 H 2.414968 3.604404 3.386268 3.970126 3.874775 15 H 1.098141 2.529610 2.163712 3.130016 2.692613 16 H 2.556550 1.094838 2.729521 3.798779 2.181208 6 7 8 9 10 6 H 0.000000 7 H 2.506239 0.000000 8 H 4.272366 4.996152 0.000000 9 C 3.170812 2.609206 3.698937 0.000000 10 H 2.848640 2.665702 4.397580 1.102569 0.000000 11 H 3.998661 2.694491 4.403921 1.100261 1.841024 12 C 3.650109 3.720885 2.595456 1.399713 2.148408 13 H 3.695325 4.382663 2.697293 2.142083 2.419220 14 H 4.672708 4.452690 2.654272 2.169068 3.072737 15 H 3.765925 3.567556 1.854927 2.714176 3.633356 16 H 3.138581 1.849516 3.587480 2.173780 2.926154 11 12 13 14 15 11 H 0.000000 12 C 2.167719 0.000000 13 H 3.070748 1.102827 0.000000 14 H 2.494208 1.100438 1.847743 0.000000 15 H 3.107322 2.207735 2.974960 2.290838 0.000000 16 H 2.233570 2.735183 3.644612 3.151713 1.875405 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 0.276162 -1.419737 -0.559962 2 6 0 0.483006 1.380514 -0.544777 3 6 0 1.177992 -0.793672 0.291918 4 1 0 1.496694 -1.317448 1.208262 5 6 0 1.279969 0.605468 0.298780 6 1 0 1.675072 1.066501 1.219471 7 1 0 0.518532 2.474739 -0.501143 8 1 0 0.140618 -2.506864 -0.549603 9 6 0 -1.330321 0.792307 0.246599 10 1 0 -1.163273 1.308130 1.206641 11 1 0 -1.940281 1.373413 -0.461102 12 6 0 -1.426233 -0.604018 0.263139 13 1 0 -1.313996 -1.106179 1.238571 14 1 0 -2.115684 -1.114375 -0.426177 15 1 0 -0.083155 -0.907736 -1.462547 16 1 0 0.022018 0.964650 -1.446562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3457256 4.0566113 2.5699417 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1967417237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992739 0.000297 -0.009061 -0.119946 Ang= 13.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.125218307861 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003585648 0.008163844 0.012031104 2 6 0.014902051 -0.005961283 0.006674499 3 6 0.004121325 0.017156840 0.009488820 4 1 -0.005700070 -0.005353499 -0.010018502 5 6 0.008843365 -0.008232545 0.011860677 6 1 -0.008160640 0.001138570 -0.009657406 7 1 0.002569733 0.001358217 0.001488253 8 1 0.002837472 0.000509427 0.001353830 9 6 0.004279572 0.007228512 0.001934057 10 1 -0.000849432 0.000300444 -0.001329989 11 1 -0.002396836 -0.001406583 -0.001336489 12 6 0.005619425 -0.002347261 -0.000787845 13 1 -0.000888589 -0.001868684 -0.001266463 14 1 -0.002315600 -0.000158505 -0.001536737 15 1 -0.010395687 -0.009771007 -0.008719702 16 1 -0.016051738 -0.000756487 -0.010178108 ------------------------------------------------------------------- Cartesian Forces: Max 0.017156840 RMS 0.006977749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012145643 RMS 0.003800182 Search for a saddle point. Step number 7 out of a maximum of 83 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 --- -0.34810 0.00143 0.00704 0.00925 0.01066 Eigenvalues --- 0.01263 0.01682 0.01780 0.02563 0.02647 Eigenvalues --- 0.02860 0.03467 0.03776 0.04097 0.04418 Eigenvalues --- 0.05151 0.05478 0.05865 0.06754 0.06954 Eigenvalues --- 0.07726 0.09405 0.09705 0.10354 0.11244 Eigenvalues --- 0.11546 0.18279 0.24495 0.28908 0.30816 Eigenvalues --- 0.31229 0.31329 0.32274 0.33957 0.34660 Eigenvalues --- 0.35515 0.36823 0.38613 0.40509 0.42132 Eigenvalues --- 0.46683 0.65522 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R8 1 0.46757 0.44582 -0.27544 0.26414 0.24310 R13 D6 R4 R1 D12 1 0.21109 -0.20333 -0.19541 -0.18401 0.16183 RFO step: Lambda0=7.503981507D-04 Lambda=-1.93315762D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09274985 RMS(Int)= 0.01958368 Iteration 2 RMS(Cart)= 0.02053827 RMS(Int)= 0.00208344 Iteration 3 RMS(Cart)= 0.00053339 RMS(Int)= 0.00202765 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00202765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62594 0.00257 0.00000 -0.00111 -0.00045 2.62549 R2 2.07037 0.00053 0.00000 0.00403 0.00403 2.07441 R3 2.07519 0.00088 0.00000 0.02191 0.02210 2.09729 R4 2.63712 -0.00526 0.00000 -0.04961 -0.04923 2.58789 R5 2.07052 0.00065 0.00000 0.00427 0.00427 2.07479 R6 2.06894 0.00258 0.00000 0.02211 0.02113 2.09008 R7 2.08350 -0.00013 0.00000 -0.00340 -0.00340 2.08010 R8 2.65104 -0.01127 0.00000 -0.02025 -0.01920 2.63183 R9 2.08413 -0.00033 0.00000 -0.00320 -0.00320 2.08093 R10 2.08355 -0.00008 0.00000 -0.00229 -0.00229 2.08126 R11 2.07919 0.00045 0.00000 0.00370 0.00370 2.08290 R12 2.64507 0.00424 0.00000 -0.01224 -0.01328 2.63179 R13 4.10785 0.00131 0.00000 0.11635 0.11717 4.22502 R14 2.08404 -0.00032 0.00000 -0.00224 -0.00224 2.08181 R15 2.07953 -0.00003 0.00000 0.00315 0.00315 2.08268 R16 4.17201 -0.00065 0.00000 0.15960 0.15855 4.33057 A1 2.11947 -0.00135 0.00000 -0.01245 -0.01317 2.10630 A2 2.10153 0.00073 0.00000 -0.00376 -0.01048 2.09105 A3 2.01521 -0.00086 0.00000 -0.02194 -0.02256 1.99266 A4 2.10838 -0.00171 0.00000 0.01442 0.01289 2.12127 A5 2.12633 0.00139 0.00000 -0.03161 -0.03852 2.08781 A6 2.01064 -0.00106 0.00000 -0.01904 -0.01928 1.99136 A7 2.07496 0.00082 0.00000 0.00622 0.00414 2.07910 A8 2.09384 0.00062 0.00000 0.00131 -0.00400 2.08984 A9 2.03613 0.00035 0.00000 0.04667 0.04482 2.08095 A10 2.10533 -0.00035 0.00000 -0.02332 -0.02840 2.07693 A11 2.06809 0.00100 0.00000 0.02268 0.02064 2.08874 A12 2.03425 0.00101 0.00000 0.05077 0.04990 2.08416 A13 1.97901 0.00059 0.00000 0.01755 0.01694 1.99595 A14 2.05646 0.00134 0.00000 0.01806 0.01560 2.07207 A15 2.14941 -0.00053 0.00000 -0.02699 -0.02680 2.12262 A16 2.09034 -0.00078 0.00000 -0.00286 -0.00129 2.08906 A17 1.37149 -0.00050 0.00000 -0.02287 -0.02304 1.34846 A18 1.70210 -0.00129 0.00000 -0.00948 -0.00871 1.69339 A19 2.04622 0.00147 0.00000 0.02624 0.02461 2.07083 A20 2.09230 -0.00041 0.00000 -0.00402 -0.00245 2.08985 A21 1.65722 0.00001 0.00000 0.00736 0.00661 1.66383 A22 1.98956 0.00013 0.00000 0.00434 0.00353 1.99309 A23 2.17342 -0.00077 0.00000 -0.02269 -0.02217 2.15125 A24 1.39765 -0.00180 0.00000 -0.03905 -0.03868 1.35896 A25 1.18180 -0.01164 0.00000 -0.07259 -0.07455 1.10725 A26 1.21376 -0.01061 0.00000 -0.02562 -0.03035 1.18341 D1 -0.37392 0.00669 0.00000 0.20851 0.20844 -0.16548 D2 -3.08730 0.00195 0.00000 0.05655 0.05656 -3.03073 D3 3.10685 0.01204 0.00000 0.34615 0.34574 -2.83060 D4 0.39347 0.00730 0.00000 0.19419 0.19386 0.58733 D5 -1.62799 -0.00174 0.00000 -0.17372 -0.17303 -1.80102 D6 1.83345 0.00342 0.00000 -0.04544 -0.04578 1.78767 D7 3.07966 -0.00191 0.00000 -0.05596 -0.05473 3.02493 D8 0.35960 -0.00653 0.00000 -0.20128 -0.20015 0.15945 D9 -0.36803 -0.00752 0.00000 -0.20201 -0.19956 -0.56759 D10 -3.08809 -0.01215 0.00000 -0.34733 -0.34498 2.85012 D11 1.60189 0.00253 0.00000 0.17278 0.17185 1.77374 D12 -1.82982 -0.00293 0.00000 0.04006 0.04294 -1.78689 D13 -0.00075 0.00013 0.00000 0.02629 0.02793 0.02718 D14 2.72713 0.00467 0.00000 0.16283 0.16626 2.89339 D15 -2.72335 -0.00462 0.00000 -0.11307 -0.11443 -2.83778 D16 0.00454 -0.00008 0.00000 0.02348 0.02390 0.02843 D17 -0.01478 -0.00003 0.00000 0.00242 0.00244 -0.01234 D18 2.52313 0.00212 0.00000 0.05062 0.05132 2.57445 D19 -2.33949 0.00005 0.00000 0.00976 0.01049 -2.32899 D20 -2.54526 -0.00225 0.00000 -0.06081 -0.06130 -2.60656 D21 -0.00735 -0.00010 0.00000 -0.01260 -0.01242 -0.01977 D22 1.41322 -0.00217 0.00000 -0.05346 -0.05325 1.35997 D23 2.32228 -0.00092 0.00000 -0.02902 -0.02987 2.29242 D24 -1.42299 0.00123 0.00000 0.01919 0.01901 -1.40398 D25 -0.00242 -0.00084 0.00000 -0.02167 -0.02181 -0.02424 D26 0.20769 0.00020 0.00000 0.00706 0.00905 0.21675 D27 2.13797 0.00058 0.00000 0.01300 0.01505 2.15302 D28 -2.06892 -0.00003 0.00000 0.01068 0.01461 -2.05431 D29 2.12501 -0.00044 0.00000 -0.03114 -0.03521 2.08981 D30 -0.11105 -0.00198 0.00000 -0.05947 -0.06060 -0.17164 D31 -2.07243 -0.00085 0.00000 -0.03637 -0.03859 -2.11102 Item Value Threshold Converged? Maximum Force 0.012146 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.430305 0.001800 NO RMS Displacement 0.109003 0.001200 NO Predicted change in Energy=-1.491731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535376 -0.040841 -0.145577 2 6 0 0.664375 2.563063 -0.105519 3 6 0 1.967972 0.849787 -1.120220 4 1 0 2.851173 0.594218 -1.725427 5 6 0 1.510958 2.165294 -1.105760 6 1 0 2.022886 2.922428 -1.719991 7 1 0 0.364647 3.613001 0.009580 8 1 0 1.962964 -1.049687 -0.079198 9 6 0 1.730161 2.140888 1.637915 10 1 0 2.439131 2.966504 1.468481 11 1 0 0.890428 2.392633 2.306019 12 6 0 2.202785 0.831840 1.587036 13 1 0 3.269036 0.663415 1.367118 14 1 0 1.746596 0.060560 2.228642 15 1 0 0.506722 0.044479 0.262261 16 1 0 -0.053150 1.838988 0.323616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.746008 0.000000 3 C 1.389347 2.379979 0.000000 4 H 2.151871 3.358949 1.100743 0.000000 5 C 2.406155 1.369454 1.392706 2.156025 0.000000 6 H 3.390783 2.140378 2.158375 2.471164 1.101182 7 H 3.839953 1.097932 3.388576 4.278564 2.157282 8 H 1.097728 3.839139 2.166045 2.490263 3.405032 9 C 2.824664 2.086551 3.054636 3.867935 2.752526 10 H 3.530733 2.406242 3.376959 3.999821 2.851343 11 H 3.513983 2.428098 3.909039 4.830256 3.475194 12 C 2.051574 2.868551 2.717480 3.383679 3.083485 13 H 2.406200 3.544232 2.813245 3.121414 3.385499 14 H 2.385752 3.589155 3.447718 4.139993 3.950148 15 H 1.109838 2.550173 2.166801 3.122430 2.716216 16 H 2.505456 1.106021 2.673596 3.766049 2.143834 6 7 8 9 10 6 H 0.000000 7 H 2.493605 0.000000 8 H 4.298079 4.929823 0.000000 9 C 3.460062 2.585192 3.630763 0.000000 10 H 3.215829 2.617219 4.330339 1.101357 0.000000 11 H 4.215674 2.653182 4.323096 1.102221 1.851831 12 C 3.916549 3.688086 2.524677 1.392685 2.150978 13 H 4.023216 4.356425 2.594682 2.150440 2.450150 14 H 4.884499 4.410653 2.570134 2.162636 3.082525 15 H 3.809287 3.580276 1.853223 2.790010 3.705051 16 H 3.108070 1.849404 3.545619 2.235782 2.965379 11 12 13 14 15 11 H 0.000000 12 C 2.162243 0.000000 13 H 3.086990 1.101645 0.000000 14 H 2.485473 1.102106 1.850265 0.000000 15 H 3.136559 2.291636 3.038777 2.324694 0.000000 16 H 2.264240 2.774855 3.675293 3.167178 1.880820 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 0.187182 -1.394769 -0.509770 2 6 0 0.533017 1.329253 -0.483957 3 6 0 1.191522 -0.830940 0.267201 4 1 0 1.653499 -1.432750 1.064721 5 6 0 1.374013 0.549756 0.264719 6 1 0 1.998739 1.014088 1.043639 7 1 0 0.568548 2.425430 -0.433092 8 1 0 -0.038619 -2.466853 -0.441525 9 6 0 -1.362598 0.844343 0.240750 10 1 0 -1.193476 1.373889 1.191522 11 1 0 -1.892353 1.437802 -0.522177 12 6 0 -1.510367 -0.540301 0.262993 13 1 0 -1.441566 -1.063363 1.230099 14 1 0 -2.170423 -1.031522 -0.470264 15 1 0 -0.080537 -0.935085 -1.483812 16 1 0 0.119568 0.934306 -1.430720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501239 3.8386420 2.4794947 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7189057319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.000797 -0.005203 0.021229 Ang= 2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114824603053 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.003830286 -0.001120083 0.015623492 2 6 -0.019458546 0.004865376 0.029466967 3 6 0.008526760 0.004630989 0.001443539 4 1 -0.003101413 -0.001293956 -0.004632405 5 6 0.023785542 -0.006824874 -0.009520264 6 1 -0.002501708 -0.001077046 -0.004382674 7 1 0.002510890 0.000907796 0.000858188 8 1 0.001773868 0.000141696 -0.000234061 9 6 -0.000732027 0.010125322 -0.005038672 10 1 -0.000671738 0.000247435 -0.000673537 11 1 -0.000257466 -0.000717416 -0.001982803 12 6 0.001269591 -0.008570341 -0.009279381 13 1 -0.000210624 -0.000438299 -0.000687238 14 1 -0.000892981 0.000572442 -0.000801439 15 1 0.001308965 -0.005892322 -0.005295588 16 1 -0.007518828 0.004443282 -0.004864125 ------------------------------------------------------------------- Cartesian Forces: Max 0.029466967 RMS 0.007722097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027220076 RMS 0.006059368 Search for a saddle point. Step number 8 out of a maximum of 83 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 --- -0.34079 0.00139 0.00805 0.00993 0.01056 Eigenvalues --- 0.01219 0.01663 0.01777 0.02558 0.02814 Eigenvalues --- 0.03311 0.03433 0.03685 0.04046 0.04447 Eigenvalues --- 0.05168 0.05291 0.05637 0.06636 0.06828 Eigenvalues --- 0.07609 0.09190 0.09708 0.10279 0.11128 Eigenvalues --- 0.11454 0.18046 0.24409 0.28964 0.30856 Eigenvalues --- 0.31241 0.31328 0.32265 0.33956 0.34781 Eigenvalues --- 0.35472 0.36873 0.38259 0.40531 0.42054 Eigenvalues --- 0.46712 0.65498 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R8 R16 1 0.47633 0.45853 -0.27218 0.24650 0.23085 R13 D6 R1 R4 D9 1 0.19399 -0.18695 -0.18613 -0.18339 0.16572 RFO step: Lambda0=5.118466505D-03 Lambda=-9.61542883D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.04574620 RMS(Int)= 0.00218548 Iteration 2 RMS(Cart)= 0.00233423 RMS(Int)= 0.00107072 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00107071 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 0.00508 0.00000 -0.03681 -0.03728 2.58820 R2 2.07441 0.00055 0.00000 0.00549 0.00549 2.07990 R3 2.09729 -0.00276 0.00000 -0.00293 -0.00325 2.09404 R4 2.58789 0.02722 0.00000 0.03305 0.03391 2.62181 R5 2.07479 0.00027 0.00000 0.00418 0.00418 2.07897 R6 2.09008 -0.00418 0.00000 0.00924 0.00932 2.09940 R7 2.08010 0.00036 0.00000 -0.00198 -0.00198 2.07812 R8 2.63183 0.00062 0.00000 0.05197 0.05239 2.68422 R9 2.08093 0.00054 0.00000 -0.00328 -0.00328 2.07765 R10 2.08126 -0.00014 0.00000 -0.00284 -0.00284 2.07843 R11 2.08290 -0.00117 0.00000 -0.00298 -0.00298 2.07992 R12 2.63179 0.01237 0.00000 -0.04213 -0.04251 2.58928 R13 4.22502 -0.00423 0.00000 0.16685 0.16768 4.39270 R14 2.08181 0.00000 0.00000 -0.00244 -0.00244 2.07937 R15 2.08268 -0.00050 0.00000 -0.00178 -0.00178 2.08090 R16 4.33057 -0.00669 0.00000 0.13645 0.13548 4.46605 A1 2.10630 -0.00119 0.00000 -0.00070 -0.00111 2.10519 A2 2.09105 0.00497 0.00000 0.04454 0.04343 2.13447 A3 1.99266 -0.00332 0.00000 -0.01731 -0.01799 1.97467 A4 2.12127 0.00053 0.00000 -0.03034 -0.03203 2.08924 A5 2.08781 0.00211 0.00000 0.06983 0.07051 2.15832 A6 1.99136 -0.00184 0.00000 -0.01654 -0.01728 1.97407 A7 2.07910 0.00136 0.00000 0.01882 0.01841 2.09751 A8 2.08984 -0.00013 0.00000 -0.00936 -0.00876 2.08108 A9 2.08095 -0.00149 0.00000 -0.00028 -0.00098 2.07997 A10 2.07693 0.00198 0.00000 0.02093 0.02271 2.09964 A11 2.08874 0.00134 0.00000 -0.00479 -0.00642 2.08231 A12 2.08416 -0.00334 0.00000 -0.00384 -0.00507 2.07908 A13 1.99595 0.00039 0.00000 -0.00456 -0.00786 1.98809 A14 2.07207 0.00017 0.00000 0.03618 0.03616 2.10823 A15 2.12262 -0.00114 0.00000 -0.07691 -0.07817 2.04444 A16 2.08906 -0.00043 0.00000 0.00832 0.00797 2.09702 A17 1.34846 -0.00310 0.00000 -0.07079 -0.07149 1.27697 A18 1.69339 0.00326 0.00000 0.05729 0.05829 1.75168 A19 2.07083 0.00052 0.00000 0.03459 0.03380 2.10463 A20 2.08985 -0.00179 0.00000 0.01093 0.01019 2.10004 A21 1.66383 0.00533 0.00000 0.01367 0.01322 1.67705 A22 1.99309 0.00076 0.00000 -0.00577 -0.00757 1.98551 A23 2.15125 -0.00382 0.00000 -0.07908 -0.07808 2.07317 A24 1.35896 -0.00177 0.00000 -0.01216 -0.01236 1.34661 A25 1.10725 -0.01807 0.00000 0.01949 0.01751 1.12476 A26 1.18341 -0.02292 0.00000 -0.04898 -0.04854 1.13487 D1 -0.16548 0.00492 0.00000 0.10614 0.10680 -0.05868 D2 -3.03073 0.00622 0.00000 0.06891 0.06894 -2.96179 D3 -2.83060 0.00470 0.00000 0.04691 0.04732 -2.78329 D4 0.58733 0.00600 0.00000 0.00968 0.00946 0.59679 D5 -1.80102 0.00982 0.00000 0.02365 0.02399 -1.77703 D6 1.78767 0.00924 0.00000 -0.03490 -0.03435 1.75332 D7 3.02493 -0.00685 0.00000 -0.05689 -0.05561 2.96932 D8 0.15945 -0.00623 0.00000 -0.10606 -0.10525 0.05420 D9 -0.56759 -0.00523 0.00000 -0.00135 -0.00029 -0.56788 D10 2.85012 -0.00460 0.00000 -0.05052 -0.04993 2.80019 D11 1.77374 -0.01117 0.00000 -0.03565 -0.03348 1.74026 D12 -1.78689 -0.00916 0.00000 0.01045 0.01307 -1.77381 D13 0.02718 -0.00131 0.00000 -0.03922 -0.03870 -0.01152 D14 2.89339 -0.00118 0.00000 0.00965 0.01063 2.90402 D15 -2.83778 -0.00046 0.00000 -0.07952 -0.07926 -2.91704 D16 0.02843 -0.00034 0.00000 -0.03065 -0.02994 -0.00151 D17 -0.01234 0.00045 0.00000 -0.00115 -0.00198 -0.01432 D18 2.57445 -0.00033 0.00000 0.07515 0.07491 2.64936 D19 -2.32899 0.00067 0.00000 0.06869 0.06805 -2.26095 D20 -2.60656 0.00007 0.00000 -0.07939 -0.07982 -2.68638 D21 -0.01977 -0.00071 0.00000 -0.00309 -0.00293 -0.02270 D22 1.35997 0.00029 0.00000 -0.00955 -0.00979 1.35018 D23 2.29242 0.00182 0.00000 -0.02995 -0.02996 2.26246 D24 -1.40398 0.00105 0.00000 0.04635 0.04694 -1.35704 D25 -0.02424 0.00205 0.00000 0.03989 0.04007 0.01584 D26 0.21675 0.00079 0.00000 0.07740 0.07354 0.29028 D27 2.15302 -0.00052 0.00000 0.03200 0.03455 2.18757 D28 -2.05431 -0.00163 0.00000 0.02853 0.02802 -2.02629 D29 2.08981 0.00393 0.00000 -0.05040 -0.05052 2.03929 D30 -0.17164 0.00081 0.00000 -0.05794 -0.05757 -0.22921 D31 -2.11102 0.00109 0.00000 -0.04170 -0.04257 -2.15359 Item Value Threshold Converged? Maximum Force 0.027220 0.000450 NO RMS Force 0.006059 0.000300 NO Maximum Displacement 0.197267 0.001800 NO RMS Displacement 0.046215 0.001200 NO Predicted change in Energy=-2.875825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537365 -0.066241 -0.181318 2 6 0 0.624548 2.568183 -0.095197 3 6 0 1.983668 0.826174 -1.119543 4 1 0 2.846430 0.576154 -1.753940 5 6 0 1.524974 2.169684 -1.072598 6 1 0 2.042917 2.933130 -1.670650 7 1 0 0.400290 3.637184 0.036191 8 1 0 1.999498 -1.060904 -0.089259 9 6 0 1.749172 2.136610 1.638493 10 1 0 2.414646 2.981787 1.409350 11 1 0 0.891393 2.403882 2.274259 12 6 0 2.218746 0.849508 1.621694 13 1 0 3.267964 0.639599 1.365060 14 1 0 1.755448 0.080321 2.259084 15 1 0 0.512539 -0.021733 0.237814 16 1 0 -0.157539 1.903235 0.329538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.789416 0.000000 3 C 1.369619 2.435382 0.000000 4 H 2.144635 3.414142 1.099695 0.000000 5 C 2.407050 1.387401 1.420430 2.179406 0.000000 6 H 3.386727 2.151048 2.178644 2.491567 1.099446 7 H 3.880155 1.100144 3.427037 4.307909 2.155896 8 H 1.100635 3.880824 2.150070 2.483629 3.410107 9 C 2.865158 2.111093 3.062514 3.891992 2.720547 10 H 3.548284 2.374696 3.350777 3.997488 2.758821 11 H 3.542406 2.390088 3.898732 4.836232 3.414341 12 C 2.133947 2.905688 2.751397 3.444360 3.079512 13 H 2.425792 3.583216 2.803119 3.147995 3.364721 14 H 2.454507 3.607081 3.467492 4.188133 3.939373 15 H 1.108116 2.613639 2.173841 3.125956 2.746727 16 H 2.648114 1.110953 2.800832 3.889197 2.206316 6 7 8 9 10 6 H 0.000000 7 H 2.471280 0.000000 8 H 4.295927 4.964397 0.000000 9 C 3.416308 2.576543 3.643061 0.000000 10 H 3.102733 2.524430 4.331458 1.099857 0.000000 11 H 4.143479 2.602146 4.338070 1.100644 1.844544 12 C 3.900247 3.686697 2.573928 1.370187 2.151762 13 H 3.997069 4.356026 2.572112 2.150009 2.493182 14 H 4.864563 4.407832 2.622341 2.147906 3.094365 15 H 3.836079 3.666186 1.843340 2.854752 3.743212 16 H 3.146973 1.844940 3.689759 2.324516 2.990887 11 12 13 14 15 11 H 0.000000 12 C 2.145643 0.000000 13 H 3.096357 1.100356 0.000000 14 H 2.479063 1.101163 1.843849 0.000000 15 H 3.189709 2.363329 3.049657 2.375031 0.000000 16 H 2.265578 2.902884 3.795149 3.271954 2.040323 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 0.344065 -1.394126 -0.523261 2 6 0 0.426280 1.394031 -0.507109 3 6 0 1.255027 -0.757511 0.277193 4 1 0 1.789000 -1.316080 1.059626 5 6 0 1.293238 0.662332 0.291566 6 1 0 1.854984 1.174475 1.085878 7 1 0 0.348546 2.483077 -0.372006 8 1 0 0.176941 -2.478011 -0.430204 9 6 0 -1.426335 0.721859 0.249671 10 1 0 -1.244453 1.284751 1.176901 11 1 0 -1.961711 1.295119 -0.522444 12 6 0 -1.494090 -0.646600 0.261673 13 1 0 -1.353985 -1.205927 1.198853 14 1 0 -2.100793 -1.179783 -0.486784 15 1 0 0.035297 -0.988802 -1.507281 16 1 0 0.067066 1.051264 -1.500936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4215914 3.8072198 2.4499310 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1367190820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999146 -0.002499 0.004100 -0.041045 Ang= -4.74 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(RAM1) = 0.113657200318 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0053 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 -0.007802618 -0.015189179 0.004489879 2 6 -0.001051073 -0.003019303 -0.009643415 3 6 -0.002921271 0.024856887 0.002760227 4 1 -0.001197522 0.000928413 -0.002161752 5 6 -0.002113019 -0.013256864 0.010962585 6 1 -0.000653898 -0.001234024 -0.002203242 7 1 0.001143309 -0.000143263 -0.000268972 8 1 0.000855124 0.000786759 -0.000480557 9 6 0.001568724 0.010490541 0.008104575 10 1 0.001182728 -0.000244478 -0.001277008 11 1 -0.001457681 -0.000544413 -0.000267486 12 6 0.006393836 -0.006090815 0.004081132 13 1 -0.000467691 0.000277466 -0.002269089 14 1 -0.002442364 -0.000732248 -0.003367765 15 1 0.004055053 0.000961539 -0.001997217 16 1 0.004908365 0.002152983 -0.006461894 ------------------------------------------------------------------- Cartesian Forces: Max 0.024856887 RMS 0.006054731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016109173 RMS 0.003777600 Search for a saddle point. Step number 9 out of a maximum of 83 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 --- -0.34961 -0.00203 0.00305 0.00841 0.00992 Eigenvalues --- 0.01180 0.01739 0.01818 0.02551 0.02771 Eigenvalues --- 0.03398 0.03440 0.03708 0.04244 0.04504 Eigenvalues --- 0.04915 0.05253 0.05596 0.06592 0.06873 Eigenvalues --- 0.07459 0.09296 0.10196 0.10395 0.11300 Eigenvalues --- 0.11420 0.18049 0.25263 0.29089 0.31159 Eigenvalues --- 0.31282 0.31639 0.32252 0.33960 0.35390 Eigenvalues --- 0.35938 0.36738 0.38769 0.40606 0.42237 Eigenvalues --- 0.47572 0.65414 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R8 1 -0.46329 -0.46003 0.26899 -0.25550 -0.23497 R13 R4 D6 R1 D4 1 -0.22601 0.19037 0.18686 0.17845 0.15868 RFO step: Lambda0=1.731274350D-06 Lambda=-1.22769547D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.05042636 RMS(Int)= 0.00271382 Iteration 2 RMS(Cart)= 0.00250210 RMS(Int)= 0.00120657 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00120655 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58820 0.00824 0.00000 0.04715 0.04765 2.63586 R2 2.07990 -0.00039 0.00000 -0.00069 -0.00069 2.07921 R3 2.09404 -0.00620 0.00000 -0.01751 -0.01754 2.07650 R4 2.62181 -0.01297 0.00000 -0.01754 -0.01780 2.60401 R5 2.07897 -0.00040 0.00000 0.00296 0.00296 2.08193 R6 2.09940 -0.00740 0.00000 -0.02950 -0.02959 2.06981 R7 2.07812 0.00010 0.00000 0.00278 0.00278 2.08090 R8 2.68422 -0.01611 0.00000 -0.08077 -0.08054 2.60368 R9 2.07765 0.00003 0.00000 0.00516 0.00516 2.08281 R10 2.07843 0.00079 0.00000 -0.00108 -0.00108 2.07735 R11 2.07992 0.00085 0.00000 0.00062 0.00062 2.08054 R12 2.58928 0.00941 0.00000 0.01960 0.01937 2.60865 R13 4.39270 0.00572 0.00000 0.20807 0.20734 4.60004 R14 2.07937 0.00003 0.00000 -0.00689 -0.00689 2.07249 R15 2.08090 -0.00041 0.00000 -0.00300 -0.00300 2.07790 R16 4.46605 0.00191 0.00000 0.03326 0.03392 4.49996 A1 2.10519 0.00194 0.00000 -0.03619 -0.03863 2.06656 A2 2.13447 -0.00582 0.00000 0.01502 0.01502 2.14949 A3 1.97467 0.00390 0.00000 0.05413 0.05279 2.02746 A4 2.08924 0.00061 0.00000 -0.02138 -0.02157 2.06767 A5 2.15832 -0.00329 0.00000 0.00120 0.00078 2.15910 A6 1.97407 0.00266 0.00000 0.03244 0.03237 2.00645 A7 2.09751 -0.00117 0.00000 -0.02046 -0.02267 2.07484 A8 2.08108 0.00659 0.00000 0.03779 0.03835 2.11944 A9 2.07997 -0.00475 0.00000 0.00097 -0.00086 2.07911 A10 2.09964 0.00445 0.00000 0.01594 0.01625 2.11589 A11 2.08231 -0.00062 0.00000 -0.00071 -0.00170 2.08061 A12 2.07908 -0.00343 0.00000 -0.00233 -0.00349 2.07559 A13 1.98809 0.00081 0.00000 0.02772 0.02763 2.01572 A14 2.10823 -0.00084 0.00000 0.00595 0.00577 2.11400 A15 2.04444 0.00058 0.00000 -0.00418 -0.00402 2.04042 A16 2.09702 0.00059 0.00000 -0.01754 -0.01788 2.07914 A17 1.27697 0.00159 0.00000 -0.00371 -0.00428 1.27269 A18 1.75168 -0.00242 0.00000 -0.02705 -0.02726 1.72442 A19 2.10463 -0.00170 0.00000 0.04608 0.04575 2.15038 A20 2.10004 0.00166 0.00000 -0.00991 -0.01050 2.08954 A21 1.67705 0.00270 0.00000 0.05842 0.05963 1.73668 A22 1.98551 0.00099 0.00000 0.00749 0.00299 1.98850 A23 2.07317 -0.00041 0.00000 -0.08741 -0.08870 1.98447 A24 1.34661 -0.00414 0.00000 -0.08949 -0.09001 1.25660 A25 1.12476 0.00162 0.00000 -0.01370 -0.01447 1.11029 A26 1.13487 0.00642 0.00000 -0.04601 -0.04653 1.08834 D1 -0.05868 0.00172 0.00000 0.17981 0.17817 0.11949 D2 -2.96179 -0.00085 0.00000 0.09246 0.09104 -2.87075 D3 -2.78329 0.00073 0.00000 0.07232 0.07184 -2.71144 D4 0.59679 -0.00184 0.00000 -0.01503 -0.01528 0.58151 D5 -1.77703 0.00205 0.00000 0.04807 0.04781 -1.72922 D6 1.75332 0.00134 0.00000 -0.03307 -0.03669 1.71663 D7 2.96932 0.00060 0.00000 -0.06931 -0.06885 2.90047 D8 0.05420 -0.00093 0.00000 -0.13398 -0.13414 -0.07994 D9 -0.56788 0.00114 0.00000 -0.02466 -0.02492 -0.59280 D10 2.80019 -0.00039 0.00000 -0.08934 -0.09021 2.70998 D11 1.74026 -0.00012 0.00000 -0.00659 -0.00656 1.73370 D12 -1.77381 0.00008 0.00000 0.02500 0.02535 -1.74846 D13 -0.01152 0.00113 0.00000 -0.00794 -0.00850 -0.02002 D14 2.90402 0.00302 0.00000 0.05681 0.05683 2.96084 D15 -2.91704 -0.00188 0.00000 -0.09138 -0.09285 -3.00990 D16 -0.00151 0.00001 0.00000 -0.02663 -0.02752 -0.02903 D17 -0.01432 -0.00012 0.00000 -0.02571 -0.02522 -0.03954 D18 2.64936 0.00243 0.00000 0.08160 0.08175 2.73111 D19 -2.26095 -0.00083 0.00000 0.01161 0.01120 -2.24974 D20 -2.68638 -0.00170 0.00000 -0.07256 -0.07198 -2.75837 D21 -0.02270 0.00085 0.00000 0.03476 0.03498 0.01228 D22 1.35018 -0.00240 0.00000 -0.03523 -0.03556 1.31462 D23 2.26246 -0.00223 0.00000 -0.05245 -0.05167 2.21079 D24 -1.35704 0.00033 0.00000 0.05486 0.05530 -1.30174 D25 0.01584 -0.00293 0.00000 -0.01513 -0.01524 0.00059 D26 0.29028 -0.00071 0.00000 -0.02036 -0.02019 0.27009 D27 2.18757 0.00082 0.00000 0.01003 0.00979 2.19736 D28 -2.02629 0.00209 0.00000 -0.00184 -0.00206 -2.02836 D29 2.03929 -0.00166 0.00000 -0.03533 -0.03458 2.00471 D30 -0.22921 -0.00140 0.00000 -0.08940 -0.08458 -0.31379 D31 -2.15359 -0.00048 0.00000 -0.05660 -0.06008 -2.21367 Item Value Threshold Converged? Maximum Force 0.016109 0.000450 NO RMS Force 0.003778 0.000300 NO Maximum Displacement 0.194619 0.001800 NO RMS Displacement 0.051149 0.001200 NO Predicted change in Energy=-5.865776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534011 -0.093175 -0.163954 2 6 0 0.595237 2.565210 -0.106321 3 6 0 1.979214 0.860883 -1.078905 4 1 0 2.811483 0.603953 -1.752611 5 6 0 1.525736 2.161314 -1.038991 6 1 0 2.026073 2.919698 -1.662937 7 1 0 0.434187 3.645043 0.041288 8 1 0 2.102487 -1.030148 -0.066435 9 6 0 1.779454 2.163805 1.650857 10 1 0 2.456306 2.995348 1.408295 11 1 0 0.914394 2.424996 2.279817 12 6 0 2.217660 0.855109 1.620878 13 1 0 3.233980 0.568630 1.324565 14 1 0 1.693554 0.091010 2.212935 15 1 0 0.517306 -0.097666 0.252854 16 1 0 -0.209021 1.922562 0.267642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819863 0.000000 3 C 1.394836 2.401258 0.000000 4 H 2.154472 3.386524 1.101165 0.000000 5 C 2.418363 1.377982 1.377808 2.141908 0.000000 6 H 3.400953 2.143831 2.140562 2.446954 1.102176 7 H 3.902053 1.101710 3.375424 4.256506 2.135400 8 H 1.100269 3.898717 2.148555 2.452785 3.385844 9 C 2.906500 2.156657 3.031354 3.883531 2.701789 10 H 3.586303 2.437757 3.312056 3.979478 2.747868 11 H 3.563303 2.411467 3.855035 4.814106 3.384930 12 C 2.133599 2.922314 2.710298 3.434550 3.042997 13 H 2.354479 3.605098 2.726998 3.106246 3.322821 14 H 2.389348 3.564676 3.392715 4.151919 3.858671 15 H 1.098835 2.688120 2.197629 3.126884 2.790840 16 H 2.699562 1.095297 2.780058 3.865695 2.184874 6 7 8 9 10 6 H 0.000000 7 H 2.442255 0.000000 8 H 4.260979 4.965103 0.000000 9 C 3.407848 2.567981 3.640711 0.000000 10 H 3.102142 2.525822 4.301701 1.099286 0.000000 11 H 4.126242 2.594249 4.342174 1.100972 1.860738 12 C 3.883641 3.668735 2.532683 1.380437 2.163970 13 H 3.988951 4.353155 2.402343 2.183276 2.549656 14 H 4.809826 4.351231 2.572887 2.149369 3.108764 15 H 3.879577 3.749606 1.866619 2.943074 3.829034 16 H 3.117221 1.852537 3.764728 2.434238 3.091266 11 12 13 14 15 11 H 0.000000 12 C 2.144119 0.000000 13 H 3.120749 1.096712 0.000000 14 H 2.461514 1.099576 1.841258 0.000000 15 H 3.260381 2.381277 2.995470 2.293705 0.000000 16 H 2.358675 2.976489 3.847659 3.280022 2.146880 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 0.256581 -1.441498 -0.526109 2 6 0 0.539698 1.364104 -0.534388 3 6 0 1.176512 -0.795659 0.299837 4 1 0 1.708781 -1.382886 1.064310 5 6 0 1.302655 0.576362 0.299995 6 1 0 1.912055 1.055534 1.083461 7 1 0 0.502279 2.448536 -0.343666 8 1 0 0.008318 -2.491834 -0.312212 9 6 0 -1.387864 0.820485 0.265709 10 1 0 -1.173095 1.358018 1.200247 11 1 0 -1.871169 1.416788 -0.523581 12 6 0 -1.522417 -0.553258 0.247481 13 1 0 -1.390094 -1.181589 1.136564 14 1 0 -2.097571 -1.034065 -0.556938 15 1 0 -0.018021 -1.072229 -1.523943 16 1 0 0.227526 1.060507 -1.539401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715328 3.8434774 2.4647839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2086751911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 0.003024 0.004571 0.030866 Ang= 3.59 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(RAM1) = 0.113594502846 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0053 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 0.010466858 0.008840291 -0.011270869 2 6 0.002505353 0.011078897 0.000958305 3 6 -0.000723453 -0.035857844 0.007421571 4 1 0.001562682 0.000128031 0.000682354 5 6 -0.010650083 0.018809379 -0.000814766 6 1 0.000920238 0.000441115 0.000000839 7 1 -0.002698838 -0.000946343 -0.000493146 8 1 -0.003941873 -0.001815175 -0.002034638 9 6 0.002552778 -0.006320025 0.003753644 10 1 -0.000587167 -0.001114743 -0.001145799 11 1 0.000259203 0.000910657 -0.000807387 12 6 -0.003474889 0.003487851 0.001780678 13 1 0.002921830 0.004426620 0.001212080 14 1 -0.000887327 -0.000208405 0.001471992 15 1 0.000743610 0.001008226 -0.001832942 16 1 0.001031080 -0.002868531 0.001118084 ------------------------------------------------------------------- Cartesian Forces: Max 0.035857844 RMS 0.007114808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026615214 RMS 0.004603808 Search for a saddle point. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34274 -0.00161 0.00764 0.00934 0.01068 Eigenvalues --- 0.01205 0.01760 0.01906 0.02555 0.02738 Eigenvalues --- 0.03374 0.03629 0.03743 0.04295 0.04664 Eigenvalues --- 0.05004 0.05504 0.05981 0.06397 0.07007 Eigenvalues --- 0.07844 0.09332 0.10164 0.10376 0.11173 Eigenvalues --- 0.11501 0.18016 0.26278 0.29160 0.31187 Eigenvalues --- 0.31284 0.32143 0.32235 0.33970 0.35467 Eigenvalues --- 0.36214 0.37253 0.39478 0.40881 0.42857 Eigenvalues --- 0.48337 0.65740 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R12 R16 1 -0.44951 -0.44593 -0.28069 0.26370 -0.25897 R8 R4 D6 D4 R1 1 -0.21070 0.19485 0.19437 0.16034 0.15966 RFO step: Lambda0=1.272288334D-03 Lambda=-5.26569194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.08977250 RMS(Int)= 0.00586994 Iteration 2 RMS(Cart)= 0.00695665 RMS(Int)= 0.00203922 Iteration 3 RMS(Cart)= 0.00006618 RMS(Int)= 0.00203886 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00203886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63586 -0.01630 0.00000 -0.04044 -0.04019 2.59566 R2 2.07921 -0.00067 0.00000 -0.00095 -0.00095 2.07825 R3 2.07650 -0.00020 0.00000 0.00103 0.00108 2.07758 R4 2.60401 0.00283 0.00000 0.01698 0.01695 2.62096 R5 2.08193 -0.00060 0.00000 -0.00390 -0.00390 2.07804 R6 2.06981 0.00259 0.00000 0.00142 0.00126 2.07107 R7 2.08090 0.00073 0.00000 -0.00126 -0.00126 2.07965 R8 2.60368 0.02662 0.00000 0.06689 0.06710 2.67078 R9 2.08281 0.00072 0.00000 -0.00093 -0.00093 2.08188 R10 2.07735 -0.00095 0.00000 0.00406 0.00406 2.08141 R11 2.08054 -0.00045 0.00000 -0.00079 -0.00079 2.07975 R12 2.60865 -0.00548 0.00000 0.00378 0.00354 2.61219 R13 4.60004 0.00015 0.00000 0.11438 0.11433 4.71437 R14 2.07249 0.00122 0.00000 -0.00060 -0.00060 2.07189 R15 2.07790 0.00136 0.00000 0.00060 0.00060 2.07850 R16 4.49996 0.00492 0.00000 -0.04051 -0.04053 4.45943 A1 2.06656 0.00265 0.00000 0.02468 0.02640 2.09296 A2 2.14949 -0.00209 0.00000 0.00088 -0.00270 2.14679 A3 2.02746 -0.00144 0.00000 -0.02578 -0.02422 2.00324 A4 2.06767 0.00485 0.00000 0.03464 0.02833 2.09600 A5 2.15910 -0.00721 0.00000 -0.08275 -0.08937 2.06972 A6 2.00645 0.00143 0.00000 -0.01238 -0.01852 1.98793 A7 2.07484 -0.00088 0.00000 0.02477 0.02599 2.10083 A8 2.11944 0.00124 0.00000 -0.01042 -0.01294 2.10650 A9 2.07911 -0.00037 0.00000 -0.01054 -0.00957 2.06954 A10 2.11589 0.00236 0.00000 -0.01718 -0.01992 2.09598 A11 2.08061 -0.00099 0.00000 0.03231 0.03343 2.11405 A12 2.07559 -0.00128 0.00000 -0.01651 -0.01507 2.06052 A13 2.01572 -0.00001 0.00000 0.02293 0.02083 2.03654 A14 2.11400 -0.00183 0.00000 -0.04549 -0.04547 2.06853 A15 2.04042 -0.00086 0.00000 0.09755 0.09625 2.13666 A16 2.07914 0.00191 0.00000 0.00787 0.00926 2.08841 A17 1.27269 -0.00214 0.00000 0.02926 0.03025 1.30294 A18 1.72442 0.00324 0.00000 -0.06996 -0.07035 1.65407 A19 2.15038 -0.00414 0.00000 -0.00375 -0.00455 2.14584 A20 2.08954 0.00069 0.00000 0.00195 0.00342 2.09296 A21 1.73668 0.00176 0.00000 0.05510 0.05429 1.79097 A22 1.98850 0.00261 0.00000 0.01434 0.01316 2.00166 A23 1.98447 0.00139 0.00000 -0.04881 -0.04754 1.93693 A24 1.25660 0.00042 0.00000 -0.04842 -0.04851 1.20809 A25 1.11029 0.01410 0.00000 0.07754 0.08049 1.19078 A26 1.08834 0.00915 0.00000 -0.15008 -0.15435 0.93399 D1 0.11949 -0.00318 0.00000 0.04133 0.04178 0.16126 D2 -2.87075 -0.00304 0.00000 0.01299 0.01278 -2.85797 D3 -2.71144 0.00039 0.00000 0.04644 0.04777 -2.66367 D4 0.58151 0.00053 0.00000 0.01810 0.01878 0.60028 D5 -1.72922 -0.00119 0.00000 0.02344 0.02340 -1.70582 D6 1.71663 0.00163 0.00000 0.02027 0.02096 1.73759 D7 2.90047 0.00260 0.00000 0.06033 0.05931 2.95978 D8 -0.07994 0.00208 0.00000 0.07175 0.07158 -0.00836 D9 -0.59280 -0.00015 0.00000 -0.14667 -0.14566 -0.73846 D10 2.70998 -0.00067 0.00000 -0.13525 -0.13339 2.57659 D11 1.73370 0.00210 0.00000 0.14135 0.13501 1.86871 D12 -1.74846 0.00014 0.00000 -0.04986 -0.04803 -1.79649 D13 -0.02002 -0.00048 0.00000 -0.01580 -0.01448 -0.03450 D14 2.96084 0.00006 0.00000 -0.02278 -0.02196 2.93889 D15 -3.00990 -0.00030 0.00000 -0.04720 -0.04599 -3.05589 D16 -0.02903 0.00024 0.00000 -0.05418 -0.05347 -0.08250 D17 -0.03954 0.00160 0.00000 0.01351 0.01300 -0.02654 D18 2.73111 -0.00056 0.00000 0.05744 0.05744 2.78855 D19 -2.24974 0.00090 0.00000 0.03180 0.03094 -2.21880 D20 -2.75837 0.00140 0.00000 0.04754 0.04689 -2.71148 D21 0.01228 -0.00076 0.00000 0.09148 0.09133 0.10361 D22 1.31462 0.00070 0.00000 0.06584 0.06483 1.37945 D23 2.21079 0.00209 0.00000 0.05140 0.05117 2.26196 D24 -1.30174 -0.00008 0.00000 0.09534 0.09561 -1.20614 D25 0.00059 0.00138 0.00000 0.06969 0.06911 0.06970 D26 0.27009 0.00042 0.00000 -0.20183 -0.20421 0.06588 D27 2.19736 -0.00038 0.00000 -0.17696 -0.17373 2.02364 D28 -2.02836 0.00073 0.00000 -0.14978 -0.14604 -2.17439 D29 2.00471 -0.00034 0.00000 -0.09828 -0.10071 1.90400 D30 -0.31379 0.00268 0.00000 -0.10407 -0.10445 -0.41824 D31 -2.21367 -0.00010 0.00000 -0.11233 -0.11477 -2.32844 Item Value Threshold Converged? Maximum Force 0.026615 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.276244 0.001800 NO RMS Displacement 0.092470 0.001200 NO Predicted change in Energy=-2.335477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585025 -0.112407 -0.209219 2 6 0 0.619773 2.519676 -0.015411 3 6 0 1.985037 0.841174 -1.113298 4 1 0 2.760400 0.610064 -1.859289 5 6 0 1.520624 2.172089 -1.011042 6 1 0 2.011101 2.941017 -1.629012 7 1 0 0.389271 3.577969 0.174624 8 1 0 2.141028 -1.057693 -0.126894 9 6 0 1.803685 2.220191 1.622247 10 1 0 2.571873 2.967813 1.369046 11 1 0 0.951868 2.571178 2.224274 12 6 0 2.168452 0.887557 1.664938 13 1 0 3.182143 0.539115 1.434500 14 1 0 1.550197 0.167086 2.220323 15 1 0 0.582547 -0.126712 0.241925 16 1 0 -0.210965 1.838457 0.201266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.810184 0.000000 3 C 1.373566 2.426246 0.000000 4 H 2.150861 3.410101 1.100501 0.000000 5 C 2.421980 1.386950 1.413318 2.167138 0.000000 6 H 3.394223 2.171873 2.162402 2.459231 1.101683 7 H 3.898209 1.099649 3.419833 4.309003 2.159227 8 H 1.099765 3.888986 2.145465 2.483189 3.405599 9 C 2.973733 2.042857 3.068840 3.953340 2.648895 10 H 3.598964 2.434798 3.320994 4.002083 2.720867 11 H 3.677554 2.264758 3.898684 4.877729 3.309082 12 C 2.202902 2.808165 2.784670 3.584352 3.038185 13 H 2.382662 3.548324 2.831179 3.321437 3.377561 14 H 2.445813 3.376222 3.428776 4.278324 3.802976 15 H 1.099407 2.659131 2.177248 3.114640 2.781079 16 H 2.683272 1.095962 2.746830 3.818880 2.139954 6 7 8 9 10 6 H 0.000000 7 H 2.507816 0.000000 8 H 4.273514 4.964768 0.000000 9 C 3.336659 2.437159 3.730659 0.000000 10 H 3.050169 2.561774 4.316035 1.101436 0.000000 11 H 4.013299 2.351853 4.484506 1.100555 1.874340 12 C 3.884786 3.553145 2.644884 1.382313 2.139571 13 H 4.065166 4.315328 2.464075 2.182065 2.505052 14 H 4.767023 4.143279 2.712672 2.153414 3.100414 15 H 3.866799 3.710329 1.852462 2.984027 3.847584 16 H 3.082716 1.840352 3.745296 2.494740 3.222320 11 12 13 14 15 11 H 0.000000 12 C 2.151165 0.000000 13 H 3.118838 1.096396 0.000000 14 H 2.477433 1.099896 1.849100 0.000000 15 H 3.368192 2.359831 2.936573 2.221873 0.000000 16 H 2.445736 2.950961 3.836970 3.157810 2.119718 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 0.918484 -1.206903 -0.469346 2 6 0 -0.173672 1.380888 -0.556911 3 6 0 1.450502 -0.203251 0.302874 4 1 0 2.242511 -0.424388 1.034258 5 6 0 0.894615 1.095963 0.280472 6 1 0 1.221795 1.812954 1.050266 7 1 0 -0.715781 2.332166 -0.454845 8 1 0 1.171099 -2.255755 -0.255858 9 6 0 -1.593409 0.187095 0.298934 10 1 0 -1.597680 0.673648 1.287068 11 1 0 -2.291996 0.586673 -0.451756 12 6 0 -1.174769 -1.127454 0.212386 13 1 0 -0.823946 -1.699834 1.079213 14 1 0 -1.461553 -1.738473 -0.656050 15 1 0 0.483656 -1.030899 -1.463652 16 1 0 -0.158605 0.985875 -1.579101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4260171 3.8099530 2.4571905 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1846311601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974431 0.008504 -0.000372 -0.224525 Ang= 25.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115750476266 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.001808166 -0.003881479 0.005072018 2 6 0.003834964 0.007899575 -0.012128027 3 6 -0.007932248 0.016392377 -0.001984934 4 1 0.002492714 0.001091636 0.002117420 5 6 0.004234495 -0.014096558 -0.002962501 6 1 -0.000486166 -0.000182654 0.001951167 7 1 -0.000697148 0.001849925 -0.002343961 8 1 -0.001753094 -0.000556555 -0.001442829 9 6 -0.000036106 -0.008091565 -0.000242297 10 1 -0.002653469 0.001391002 -0.000432217 11 1 0.001817407 0.001061070 0.004161961 12 6 -0.003756221 -0.003353477 -0.001772747 13 1 0.001817553 0.003332180 0.000962501 14 1 0.000556733 0.000404457 0.001035545 15 1 -0.000099665 0.001021080 -0.001177119 16 1 0.000852084 -0.004281015 0.009186018 ------------------------------------------------------------------- Cartesian Forces: Max 0.016392377 RMS 0.004804038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013257530 RMS 0.003240521 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34235 -0.00306 0.00930 0.00982 0.01168 Eigenvalues --- 0.01635 0.01854 0.02023 0.02702 0.02737 Eigenvalues --- 0.03390 0.03640 0.03876 0.04266 0.04602 Eigenvalues --- 0.04963 0.05544 0.05886 0.06387 0.07419 Eigenvalues --- 0.08094 0.09038 0.10177 0.10319 0.11185 Eigenvalues --- 0.11424 0.17993 0.26897 0.29101 0.31187 Eigenvalues --- 0.31294 0.32170 0.32247 0.33969 0.35526 Eigenvalues --- 0.35938 0.37558 0.39864 0.41288 0.43361 Eigenvalues --- 0.48437 0.65699 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 0.44285 0.43677 0.28994 -0.26556 0.25094 R8 R4 D6 D9 D12 1 0.21652 -0.19435 -0.19056 0.16464 0.16186 RFO step: Lambda0=9.000000936D-05 Lambda=-7.10456702D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.12006977 RMS(Int)= 0.01276143 Iteration 2 RMS(Cart)= 0.01338011 RMS(Int)= 0.00137272 Iteration 3 RMS(Cart)= 0.00019810 RMS(Int)= 0.00135855 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00135855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59566 0.00617 0.00000 0.03106 0.03174 2.62740 R2 2.07825 -0.00052 0.00000 -0.00402 -0.00402 2.07423 R3 2.07758 0.00034 0.00000 0.00596 0.00559 2.08317 R4 2.62096 -0.00240 0.00000 0.00605 0.00622 2.62717 R5 2.07804 0.00152 0.00000 0.00244 0.00244 2.08048 R6 2.07107 0.00760 0.00000 0.01979 0.01961 2.09067 R7 2.07965 0.00009 0.00000 0.00079 0.00079 2.08044 R8 2.67078 -0.01326 0.00000 -0.06301 -0.06215 2.60863 R9 2.08188 -0.00144 0.00000 -0.00321 -0.00321 2.07867 R10 2.08141 -0.00081 0.00000 0.00504 0.00504 2.08646 R11 2.07975 0.00121 0.00000 0.00375 0.00375 2.08350 R12 2.61219 -0.00285 0.00000 -0.01248 -0.01330 2.59890 R13 4.71437 -0.00011 0.00000 -0.14978 -0.15057 4.56381 R14 2.07189 0.00042 0.00000 -0.00060 -0.00060 2.07129 R15 2.07850 -0.00005 0.00000 -0.00093 -0.00093 2.07757 R16 4.45943 -0.00095 0.00000 -0.05846 -0.05790 4.40153 A1 2.09296 0.00049 0.00000 0.01238 0.01272 2.10568 A2 2.14679 -0.00185 0.00000 -0.00852 -0.01150 2.13529 A3 2.00324 0.00051 0.00000 -0.02300 -0.02244 1.98080 A4 2.09600 -0.00076 0.00000 -0.00125 0.00078 2.09679 A5 2.06972 0.00002 0.00000 0.01658 0.01310 2.08282 A6 1.98793 0.00207 0.00000 -0.01859 -0.01739 1.97054 A7 2.10083 -0.00233 0.00000 -0.01848 -0.01768 2.08315 A8 2.10650 0.00555 0.00000 0.02612 0.02429 2.13078 A9 2.06954 -0.00308 0.00000 -0.00816 -0.00717 2.06237 A10 2.09598 0.00104 0.00000 0.00072 -0.00185 2.09413 A11 2.11405 -0.00217 0.00000 -0.04956 -0.04837 2.06567 A12 2.06052 0.00105 0.00000 0.04262 0.04323 2.10376 A13 2.03654 -0.00145 0.00000 -0.03985 -0.04137 1.99518 A14 2.06853 -0.00018 0.00000 -0.01837 -0.02048 2.04805 A15 2.13666 -0.00243 0.00000 -0.00586 -0.00615 2.13051 A16 2.08841 0.00129 0.00000 0.02625 0.02795 2.11636 A17 1.30294 0.00228 0.00000 0.14802 0.14883 1.45177 A18 1.65407 0.00136 0.00000 -0.04675 -0.05055 1.60352 A19 2.14584 -0.00348 0.00000 0.02179 0.02106 2.16690 A20 2.09296 0.00142 0.00000 -0.00462 -0.00341 2.08956 A21 1.79097 -0.00023 0.00000 0.02740 0.02524 1.81621 A22 2.00166 0.00160 0.00000 -0.01812 -0.01837 1.98329 A23 1.93693 0.00210 0.00000 -0.03396 -0.03290 1.90403 A24 1.20809 0.00110 0.00000 -0.00185 -0.00084 1.20725 A25 1.19078 0.00049 0.00000 -0.01010 -0.01179 1.17899 A26 0.93399 0.01289 0.00000 0.12774 0.12686 1.06085 D1 0.16126 -0.00227 0.00000 -0.10200 -0.10239 0.05887 D2 -2.85797 -0.00335 0.00000 -0.09638 -0.09658 -2.95454 D3 -2.66367 0.00085 0.00000 -0.02466 -0.02562 -2.68929 D4 0.60028 -0.00022 0.00000 -0.01905 -0.01980 0.58048 D5 -1.70582 -0.00450 0.00000 -0.05577 -0.05433 -1.76016 D6 1.73759 -0.00154 0.00000 0.01219 0.01171 1.74930 D7 2.95978 0.00121 0.00000 0.10314 0.10328 3.06307 D8 -0.00836 0.00162 0.00000 0.14127 0.14021 0.13184 D9 -0.73846 0.00448 0.00000 0.09104 0.09102 -0.64743 D10 2.57659 0.00489 0.00000 0.12918 0.12794 2.70453 D11 1.86871 -0.00429 0.00000 -0.11442 -0.11644 1.75227 D12 -1.79649 -0.00204 0.00000 -0.12131 -0.12311 -1.91959 D13 -0.03450 0.00373 0.00000 0.09608 0.09566 0.06116 D14 2.93889 0.00302 0.00000 0.05018 0.04885 2.98774 D15 -3.05589 0.00264 0.00000 0.10236 0.10218 -2.95371 D16 -0.08250 0.00192 0.00000 0.05646 0.05537 -0.02713 D17 -0.02654 0.00114 0.00000 0.16707 0.16683 0.14029 D18 2.78855 -0.00025 0.00000 0.16015 0.16065 2.94920 D19 -2.21880 0.00098 0.00000 0.17235 0.17273 -2.04606 D20 -2.71148 0.00233 0.00000 0.25407 0.25314 -2.45834 D21 0.10361 0.00094 0.00000 0.24715 0.24696 0.35057 D22 1.37945 0.00217 0.00000 0.25935 0.25905 1.63850 D23 2.26196 -0.00099 0.00000 0.11169 0.11149 2.37345 D24 -1.20614 -0.00238 0.00000 0.10477 0.10531 -1.10083 D25 0.06970 -0.00115 0.00000 0.11697 0.11740 0.18710 D26 0.06588 0.00336 0.00000 -0.19678 -0.19617 -0.13029 D27 2.02364 0.00305 0.00000 -0.15883 -0.15581 1.86783 D28 -2.17439 0.00388 0.00000 -0.12779 -0.12453 -2.29892 D29 1.90400 -0.00191 0.00000 -0.13065 -0.13409 1.76991 D30 -0.41824 0.00124 0.00000 -0.15566 -0.15686 -0.57510 D31 -2.32844 -0.00026 0.00000 -0.14423 -0.14551 -2.47395 Item Value Threshold Converged? Maximum Force 0.013258 0.000450 NO RMS Force 0.003241 0.000300 NO Maximum Displacement 0.382995 0.001800 NO RMS Displacement 0.126457 0.001200 NO Predicted change in Energy=-4.968388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633913 -0.075056 -0.198382 2 6 0 0.586697 2.533176 -0.044491 3 6 0 2.011335 0.915486 -1.098096 4 1 0 2.843580 0.724679 -1.793069 5 6 0 1.477787 2.187877 -1.054193 6 1 0 1.894693 2.990633 -1.680087 7 1 0 0.216933 3.566980 0.036710 8 1 0 2.191534 -1.018610 -0.138639 9 6 0 1.855209 2.180859 1.603177 10 1 0 2.672986 2.824691 1.234707 11 1 0 1.154541 2.684906 2.289173 12 6 0 2.109722 0.833281 1.706335 13 1 0 3.098896 0.381570 1.568930 14 1 0 1.397700 0.182926 2.234305 15 1 0 0.612772 -0.141398 0.211589 16 1 0 -0.146238 1.784572 0.311009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814821 0.000000 3 C 1.390361 2.399291 0.000000 4 H 2.155434 3.379601 1.100921 0.000000 5 C 2.424387 1.390241 1.380428 2.133607 0.000000 6 H 3.414953 2.143663 2.158369 2.459207 1.099987 7 H 3.915039 1.100941 3.396776 4.280893 2.163735 8 H 1.097636 3.898660 2.166508 2.490253 3.410167 9 C 2.895469 2.109043 2.987042 3.825156 2.684048 10 H 3.397345 2.464534 3.086230 3.688709 2.659529 11 H 3.746347 2.406544 3.916444 4.833222 3.395530 12 C 2.163197 2.876568 2.807360 3.577173 3.139234 13 H 2.340529 3.680174 2.929314 3.389092 3.573726 14 H 2.457706 3.372582 3.466711 4.313213 3.852332 15 H 1.102364 2.686932 2.188209 3.121738 2.788544 16 H 2.624239 1.106337 2.719561 3.806511 2.159604 6 7 8 9 10 6 H 0.000000 7 H 2.468693 0.000000 8 H 4.305602 4.995742 0.000000 9 C 3.381880 2.656897 3.658365 0.000000 10 H 3.021473 2.831675 4.109603 1.104105 0.000000 11 H 4.049236 2.594369 4.548149 1.102538 1.853945 12 C 4.020978 3.720673 2.615363 1.375276 2.122596 13 H 4.337444 4.560729 2.387384 2.187549 2.502388 14 H 4.842797 4.204219 2.775739 2.144615 3.099108 15 H 3.877032 3.733543 1.839742 2.978766 3.753523 16 H 3.095875 1.839595 3.677661 2.415063 3.143738 11 12 13 14 15 11 H 0.000000 12 C 2.163466 0.000000 13 H 3.099133 1.096079 0.000000 14 H 2.514367 1.099403 1.837458 0.000000 15 H 3.549347 2.329189 2.880397 2.193782 0.000000 16 H 2.532934 2.818021 3.752556 2.940762 2.072521 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 0.201956 -1.473619 -0.446694 2 6 0 0.539013 1.318636 -0.560354 3 6 0 1.163967 -0.824455 0.318960 4 1 0 1.706582 -1.387058 1.094249 5 6 0 1.362114 0.539671 0.244934 6 1 0 2.025118 1.047770 0.960638 7 1 0 0.646544 2.414305 -0.564669 8 1 0 -0.057864 -2.521373 -0.247921 9 6 0 -1.299382 0.864308 0.368059 10 1 0 -0.965178 1.139699 1.383694 11 1 0 -1.809951 1.675156 -0.177318 12 6 0 -1.613444 -0.455496 0.142517 13 1 0 -1.674180 -1.216652 0.928864 14 1 0 -2.119629 -0.743704 -0.789900 15 1 0 -0.068833 -1.138640 -1.461420 16 1 0 0.192050 0.916226 -1.530748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4321007 3.7825746 2.4434777 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0759454214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969061 -0.006665 -0.004263 0.246693 Ang= -28.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116415775377 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000048988 0.005861752 -0.002944610 2 6 -0.006372651 -0.003391156 -0.005552315 3 6 0.004023234 -0.024770311 0.002423913 4 1 0.001892577 -0.001171385 0.000331004 5 6 -0.008721939 0.017545550 0.011862937 6 1 0.001243894 -0.001079332 -0.002582221 7 1 0.005485503 -0.000141760 0.003579348 8 1 0.001469473 0.000364579 -0.001406188 9 6 0.005961431 0.011071508 0.001725232 10 1 -0.002211082 0.001816057 0.000249899 11 1 -0.003149785 -0.002507364 -0.004737376 12 6 -0.006425895 -0.011151092 -0.005596381 13 1 0.003222427 0.004199018 -0.000892817 14 1 0.000042011 0.000177627 0.003610340 15 1 0.000164219 0.001365741 -0.003263430 16 1 0.003425569 0.001810567 0.003192664 ------------------------------------------------------------------- Cartesian Forces: Max 0.024770311 RMS 0.006178704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017526783 RMS 0.003691049 Search for a saddle point. Step number 12 out of a maximum of 83 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 --- -0.34374 -0.00010 0.00937 0.01050 0.01171 Eigenvalues --- 0.01561 0.01887 0.02026 0.02646 0.02818 Eigenvalues --- 0.03425 0.03756 0.03926 0.04242 0.04581 Eigenvalues --- 0.05051 0.05599 0.06025 0.06577 0.07565 Eigenvalues --- 0.08292 0.09122 0.10132 0.10344 0.11249 Eigenvalues --- 0.11483 0.18099 0.27341 0.29114 0.31192 Eigenvalues --- 0.31299 0.32188 0.32394 0.33979 0.35553 Eigenvalues --- 0.36200 0.37552 0.40047 0.41575 0.43986 Eigenvalues --- 0.48461 0.65629 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.44926 -0.43344 -0.28756 0.26358 -0.25526 R8 R4 D6 R1 D12 1 -0.21578 0.18881 0.18804 0.16698 -0.16625 RFO step: Lambda0=6.948837024D-05 Lambda=-6.93265760D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06499381 RMS(Int)= 0.00263021 Iteration 2 RMS(Cart)= 0.00246702 RMS(Int)= 0.00124901 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00124901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62740 -0.01318 0.00000 -0.02985 -0.02992 2.59748 R2 2.07423 0.00036 0.00000 0.00407 0.00407 2.07830 R3 2.08317 -0.00229 0.00000 -0.00375 -0.00360 2.07956 R4 2.62717 -0.00286 0.00000 -0.02977 -0.02969 2.59749 R5 2.08048 -0.00171 0.00000 -0.00201 -0.00201 2.07846 R6 2.09067 -0.00257 0.00000 -0.00725 -0.00737 2.08331 R7 2.08044 0.00142 0.00000 0.00189 0.00189 2.08233 R8 2.60863 0.01753 0.00000 0.05533 0.05533 2.66396 R9 2.07867 0.00115 0.00000 0.00177 0.00177 2.08044 R10 2.08646 -0.00066 0.00000 -0.00613 -0.00613 2.08032 R11 2.08350 -0.00209 0.00000 -0.00673 -0.00673 2.07676 R12 2.59890 0.00860 0.00000 0.01832 0.01831 2.61721 R13 4.56381 -0.00538 0.00000 -0.11788 -0.11745 4.44636 R14 2.07129 0.00129 0.00000 0.00511 0.00511 2.07640 R15 2.07757 0.00160 0.00000 0.00173 0.00173 2.07930 R16 4.40153 0.00143 0.00000 0.14361 0.14317 4.54470 A1 2.10568 -0.00255 0.00000 -0.01795 -0.01814 2.08754 A2 2.13529 0.00285 0.00000 0.01980 0.02020 2.15550 A3 1.98080 0.00015 0.00000 -0.00272 -0.00301 1.97779 A4 2.09679 -0.00006 0.00000 -0.00685 -0.01305 2.08374 A5 2.08282 0.00028 0.00000 0.03479 0.03068 2.11350 A6 1.97054 0.00202 0.00000 0.06208 0.05697 2.02751 A7 2.08315 0.00004 0.00000 -0.00089 -0.00132 2.08183 A8 2.13078 -0.00311 0.00000 -0.01150 -0.01095 2.11984 A9 2.06237 0.00276 0.00000 0.00876 0.00817 2.07054 A10 2.09413 0.00187 0.00000 0.00486 0.00570 2.09983 A11 2.06567 0.00202 0.00000 0.05043 0.04991 2.11559 A12 2.10376 -0.00387 0.00000 -0.05197 -0.05242 2.05134 A13 1.99518 -0.00034 0.00000 0.01628 0.01520 2.01037 A14 2.04805 0.00310 0.00000 0.02221 0.02214 2.07019 A15 2.13051 0.00037 0.00000 -0.02500 -0.02554 2.10497 A16 2.11636 -0.00112 0.00000 -0.00830 -0.00901 2.10735 A17 1.45177 -0.00293 0.00000 -0.05724 -0.05770 1.39407 A18 1.60352 -0.00132 0.00000 0.01610 0.01670 1.62021 A19 2.16690 -0.00345 0.00000 -0.05835 -0.05848 2.10842 A20 2.08956 -0.00031 0.00000 -0.00287 -0.00361 2.08595 A21 1.81621 0.00179 0.00000 -0.01144 -0.01128 1.80494 A22 1.98329 0.00290 0.00000 0.04466 0.04347 2.02675 A23 1.90403 0.00098 0.00000 0.07294 0.07349 1.97752 A24 1.20725 0.00108 0.00000 0.00991 0.00975 1.21700 A25 1.17899 -0.00284 0.00000 -0.05846 -0.05793 1.12107 A26 1.06085 -0.00894 0.00000 0.02300 0.02268 1.08353 D1 0.05887 0.00049 0.00000 -0.01150 -0.01124 0.04763 D2 -2.95454 0.00306 0.00000 0.02143 0.02144 -2.93311 D3 -2.68929 -0.00091 0.00000 -0.00806 -0.00741 -2.69669 D4 0.58048 0.00166 0.00000 0.02487 0.02526 0.60575 D5 -1.76016 0.00468 0.00000 0.01552 0.01540 -1.74476 D6 1.74930 0.00399 0.00000 0.02236 0.02256 1.77186 D7 3.06307 -0.00427 0.00000 -0.11082 -0.10970 2.95337 D8 0.13184 -0.00391 0.00000 -0.12213 -0.12152 0.01032 D9 -0.64743 0.00075 0.00000 0.08469 0.08488 -0.56256 D10 2.70453 0.00111 0.00000 0.07338 0.07305 2.77758 D11 1.75227 -0.00124 0.00000 -0.04086 -0.04308 1.70919 D12 -1.91959 0.00285 0.00000 0.12069 0.12430 -1.79529 D13 0.06116 -0.00203 0.00000 -0.00453 -0.00371 0.05745 D14 2.98774 -0.00166 0.00000 0.01967 0.01990 3.00765 D15 -2.95371 0.00070 0.00000 0.02869 0.02941 -2.92430 D16 -0.02713 0.00106 0.00000 0.05289 0.05302 0.02589 D17 0.14029 0.00164 0.00000 0.03929 0.03907 0.17936 D18 2.94920 -0.00101 0.00000 -0.01367 -0.01369 2.93551 D19 -2.04606 0.00114 0.00000 -0.00846 -0.00865 -2.05471 D20 -2.45834 -0.00163 0.00000 -0.02701 -0.02709 -2.48543 D21 0.35057 -0.00428 0.00000 -0.07996 -0.07985 0.27072 D22 1.63850 -0.00213 0.00000 -0.07476 -0.07481 1.56368 D23 2.37345 0.00256 0.00000 0.02988 0.02981 2.40325 D24 -1.10083 -0.00009 0.00000 -0.02308 -0.02296 -1.12378 D25 0.18710 0.00206 0.00000 -0.01787 -0.01791 0.16918 D26 -0.13029 0.00233 0.00000 0.07864 0.07760 -0.05269 D27 1.86783 0.00012 0.00000 0.05788 0.05811 1.92594 D28 -2.29892 -0.00075 0.00000 0.04955 0.04890 -2.25002 D29 1.76991 0.00220 0.00000 0.05038 0.05096 1.82087 D30 -0.57510 0.00457 0.00000 0.08216 0.08290 -0.49219 D31 -2.47395 0.00142 0.00000 0.05161 0.05125 -2.42270 Item Value Threshold Converged? Maximum Force 0.017527 0.000450 NO RMS Force 0.003691 0.000300 NO Maximum Displacement 0.203777 0.001800 NO RMS Displacement 0.065332 0.001200 NO Predicted change in Energy=-4.018833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586086 -0.095939 -0.210408 2 6 0 0.575993 2.533248 -0.041419 3 6 0 2.006334 0.885341 -1.076325 4 1 0 2.874003 0.693626 -1.727958 5 6 0 1.480613 2.192069 -1.018454 6 1 0 1.952056 2.958833 -1.652364 7 1 0 0.311044 3.590880 0.103296 8 1 0 2.146207 -1.040223 -0.146155 9 6 0 1.828037 2.192296 1.582980 10 1 0 2.595472 2.884067 1.202996 11 1 0 1.085470 2.641995 2.256858 12 6 0 2.132364 0.843598 1.663791 13 1 0 3.162188 0.489404 1.517733 14 1 0 1.461692 0.168714 2.216446 15 1 0 0.553844 -0.175500 0.162624 16 1 0 -0.139344 1.794163 0.355340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821608 0.000000 3 C 1.374529 2.415058 0.000000 4 H 2.141285 3.392562 1.101921 0.000000 5 C 2.428795 1.374532 1.409706 2.165702 0.000000 6 H 3.397764 2.160976 2.152705 2.446807 1.100921 7 H 3.913665 1.099875 3.403741 4.279758 2.140767 8 H 1.099789 3.904643 2.143029 2.457238 3.413449 9 C 2.917327 2.079071 2.968472 3.781847 2.624530 10 H 3.449204 2.397903 3.088251 3.669619 2.580040 11 H 3.719449 2.356580 3.878651 4.782651 3.329600 12 C 2.166511 2.860935 2.743330 3.475123 3.072066 13 H 2.411057 3.646459 2.867386 3.264854 3.486977 14 H 2.444408 3.387247 3.413580 4.222378 3.815612 15 H 1.100457 2.716512 2.184057 3.116540 2.803432 16 H 2.621005 1.102439 2.734878 3.825124 2.160995 6 7 8 9 10 6 H 0.000000 7 H 2.484904 0.000000 8 H 4.277710 4.987701 0.000000 9 C 3.327222 2.539048 3.679717 0.000000 10 H 2.927909 2.632021 4.173979 1.100859 0.000000 11 H 4.016637 2.477488 4.523093 1.098975 1.857237 12 C 3.937463 3.646904 2.612446 1.384967 2.142502 13 H 4.196667 4.443963 2.478003 2.164268 2.480854 14 H 4.795093 4.183373 2.740798 2.151830 3.112183 15 H 3.882425 3.774664 1.838127 3.040960 3.822509 16 H 3.124306 1.869376 3.675457 2.352913 3.063598 11 12 13 14 15 11 H 0.000000 12 C 2.163781 0.000000 13 H 3.081025 1.098783 0.000000 14 H 2.502059 1.100317 1.866207 0.000000 15 H 3.550595 2.404951 3.013616 2.271752 0.000000 16 H 2.415525 2.788597 3.735461 2.944336 2.096955 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 0.470176 -1.425391 -0.471277 2 6 0 0.304560 1.389418 -0.575629 3 6 0 1.263224 -0.635381 0.326401 4 1 0 1.842043 -1.100702 1.140449 5 6 0 1.208996 0.771456 0.254707 6 1 0 1.773588 1.341586 1.008508 7 1 0 0.149120 2.475029 -0.491878 8 1 0 0.387927 -2.501552 -0.259973 9 6 0 -1.411507 0.652063 0.337583 10 1 0 -1.123270 1.053437 1.321305 11 1 0 -2.031911 1.319767 -0.276433 12 6 0 -1.474526 -0.721810 0.174381 13 1 0 -1.407980 -1.394951 1.040278 14 1 0 -1.943728 -1.139437 -0.729020 15 1 0 0.192074 -1.161494 -1.502792 16 1 0 -0.003405 0.926185 -1.527439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3617145 3.8993593 2.4861686 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4103819825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996276 0.004263 0.001910 -0.086093 Ang= 9.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113974020379 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0053 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 0.001123743 -0.005617160 0.002521260 2 6 -0.004327383 0.003526286 0.001909074 3 6 -0.004661215 0.008206866 -0.002686759 4 1 0.000061821 0.001330638 0.000045726 5 6 0.009246435 -0.013618168 -0.007410841 6 1 -0.001202686 0.001031001 0.000505450 7 1 -0.002062463 -0.000827559 0.000335737 8 1 0.000338874 -0.000281338 -0.000200773 9 6 0.007201130 -0.004202546 0.005626434 10 1 0.001065354 0.001389138 0.002811010 11 1 -0.002563434 -0.000769403 -0.001172144 12 6 -0.004727955 0.004171491 -0.001049397 13 1 -0.001363793 -0.000196592 -0.002162142 14 1 0.002311645 0.000146559 0.001466371 15 1 0.000643110 0.003437351 -0.000023611 16 1 -0.001083183 0.002273436 -0.000515395 ------------------------------------------------------------------- Cartesian Forces: Max 0.013618168 RMS 0.003819998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009261487 RMS 0.002552997 Search for a saddle point. Step number 13 out of a maximum of 83 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 --- -0.34299 -0.00926 0.00932 0.01140 0.01248 Eigenvalues --- 0.01478 0.01936 0.02069 0.02747 0.02788 Eigenvalues --- 0.03553 0.03866 0.03964 0.04284 0.04630 Eigenvalues --- 0.05143 0.05624 0.06163 0.07028 0.07712 Eigenvalues --- 0.08412 0.09402 0.10214 0.10392 0.11465 Eigenvalues --- 0.11579 0.18123 0.28470 0.29371 0.31199 Eigenvalues --- 0.31298 0.32192 0.32800 0.34047 0.35604 Eigenvalues --- 0.36310 0.37703 0.40109 0.41638 0.44421 Eigenvalues --- 0.48551 0.65785 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.45497 -0.42020 -0.27571 -0.26875 0.26108 R8 R4 D6 D12 R1 1 -0.21972 0.18783 0.18688 -0.17877 0.17245 RFO step: Lambda0=1.483102738D-04 Lambda=-1.23164871D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10746125 RMS(Int)= 0.00893510 Iteration 2 RMS(Cart)= 0.01014113 RMS(Int)= 0.00108254 Iteration 3 RMS(Cart)= 0.00011326 RMS(Int)= 0.00107534 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00107534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59748 0.00359 0.00000 0.02966 0.02963 2.62711 R2 2.07830 0.00040 0.00000 -0.00236 -0.00236 2.07594 R3 2.07956 0.00050 0.00000 -0.00836 -0.00854 2.07102 R4 2.59749 0.00890 0.00000 0.07407 0.07400 2.67149 R5 2.07846 -0.00025 0.00000 -0.00592 -0.00592 2.07254 R6 2.08331 -0.00181 0.00000 -0.01682 -0.01662 2.06668 R7 2.08233 -0.00021 0.00000 0.00026 0.00026 2.08259 R8 2.66396 -0.00772 0.00000 -0.07203 -0.07212 2.59184 R9 2.08044 -0.00009 0.00000 0.00064 0.00064 2.08108 R10 2.08032 0.00065 0.00000 -0.00230 -0.00230 2.07802 R11 2.07676 0.00070 0.00000 0.00356 0.00356 2.08032 R12 2.61721 -0.00497 0.00000 -0.00647 -0.00636 2.61084 R13 4.44636 0.00512 0.00000 -0.03591 -0.03629 4.41007 R14 2.07640 -0.00093 0.00000 -0.00061 -0.00061 2.07579 R15 2.07930 -0.00076 0.00000 -0.00162 -0.00162 2.07768 R16 4.54470 -0.00031 0.00000 -0.01212 -0.01171 4.53299 A1 2.08754 0.00130 0.00000 0.02651 0.02440 2.11194 A2 2.15550 -0.00469 0.00000 -0.09347 -0.09454 2.06096 A3 1.97779 0.00267 0.00000 0.03007 0.02741 2.00519 A4 2.08374 0.00275 0.00000 0.02015 0.02052 2.10426 A5 2.11350 -0.00265 0.00000 -0.00633 -0.00782 2.10568 A6 2.02751 -0.00057 0.00000 0.00222 0.00198 2.02949 A7 2.08183 0.00077 0.00000 0.02637 0.02650 2.10833 A8 2.11984 0.00111 0.00000 -0.01651 -0.01762 2.10222 A9 2.07054 -0.00180 0.00000 -0.01386 -0.01342 2.05712 A10 2.09983 0.00203 0.00000 0.01962 0.01842 2.11825 A11 2.11559 -0.00277 0.00000 -0.05462 -0.05418 2.06141 A12 2.05134 0.00087 0.00000 0.04068 0.04090 2.09225 A13 2.01037 -0.00017 0.00000 0.01438 0.01367 2.02404 A14 2.07019 -0.00023 0.00000 0.02668 0.02577 2.09596 A15 2.10497 0.00163 0.00000 0.01167 0.01135 2.11632 A16 2.10735 0.00061 0.00000 -0.01656 -0.01640 2.09095 A17 1.39407 -0.00023 0.00000 -0.12278 -0.12244 1.27163 A18 1.62021 -0.00156 0.00000 0.04038 0.03716 1.65737 A19 2.10842 -0.00051 0.00000 -0.00508 -0.00497 2.10345 A20 2.08595 0.00086 0.00000 0.00377 0.00405 2.08999 A21 1.80494 0.00245 0.00000 -0.04595 -0.04713 1.75781 A22 2.02675 -0.00049 0.00000 -0.01769 -0.01920 2.00756 A23 1.97752 -0.00163 0.00000 0.05393 0.05437 2.03189 A24 1.21700 -0.00042 0.00000 0.04861 0.04957 1.26656 A25 1.12107 0.00661 0.00000 -0.03900 -0.04026 1.08081 A26 1.08353 0.00926 0.00000 0.07866 0.08216 1.16569 D1 0.04763 -0.00099 0.00000 -0.06942 -0.06933 -0.02170 D2 -2.93311 -0.00146 0.00000 -0.03918 -0.03779 -2.97090 D3 -2.69669 0.00057 0.00000 0.03562 0.03413 -2.66256 D4 0.60575 0.00010 0.00000 0.06585 0.06567 0.67142 D5 -1.74476 -0.00335 0.00000 -0.07613 -0.07368 -1.81844 D6 1.77186 -0.00172 0.00000 0.02160 0.02209 1.79395 D7 2.95337 0.00201 0.00000 -0.04282 -0.04426 2.90911 D8 0.01032 0.00112 0.00000 -0.08146 -0.08170 -0.07138 D9 -0.56256 0.00045 0.00000 0.00714 0.00501 -0.55755 D10 2.77758 -0.00043 0.00000 -0.03150 -0.03243 2.74515 D11 1.70919 0.00165 0.00000 0.02083 0.02007 1.72926 D12 -1.79529 0.00084 0.00000 0.07301 0.07124 -1.72405 D13 0.05745 0.00063 0.00000 -0.02956 -0.03125 0.02621 D14 3.00765 0.00108 0.00000 -0.00287 -0.00376 3.00389 D15 -2.92430 -0.00005 0.00000 -0.00312 -0.00422 -2.92852 D16 0.02589 0.00039 0.00000 0.02357 0.02327 0.04916 D17 0.17936 -0.00114 0.00000 -0.12413 -0.12443 0.05493 D18 2.93551 -0.00165 0.00000 -0.18455 -0.18435 2.75115 D19 -2.05471 -0.00078 0.00000 -0.15213 -0.15199 -2.20671 D20 -2.48543 -0.00158 0.00000 -0.18570 -0.18620 -2.67163 D21 0.27072 -0.00210 0.00000 -0.24611 -0.24613 0.02459 D22 1.56368 -0.00123 0.00000 -0.21370 -0.21377 1.34992 D23 2.40325 -0.00035 0.00000 -0.06764 -0.06701 2.33624 D24 -1.12378 -0.00087 0.00000 -0.12806 -0.12694 -1.25072 D25 0.16918 0.00000 0.00000 -0.09564 -0.09458 0.07461 D26 -0.05269 0.00210 0.00000 0.22836 0.22846 0.17577 D27 1.92594 0.00187 0.00000 0.17616 0.17696 2.10290 D28 -2.25002 0.00278 0.00000 0.15808 0.15872 -2.09130 D29 1.82087 0.00041 0.00000 0.19761 0.19714 2.01801 D30 -0.49219 0.00028 0.00000 0.20239 0.20371 -0.28848 D31 -2.42270 0.00059 0.00000 0.21902 0.21748 -2.20522 Item Value Threshold Converged? Maximum Force 0.009261 0.000450 NO RMS Force 0.002553 0.000300 NO Maximum Displacement 0.454537 0.001800 NO RMS Displacement 0.112610 0.001200 NO Predicted change in Energy=-7.788196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581618 -0.074403 -0.164329 2 6 0 0.609410 2.562945 -0.080647 3 6 0 1.990070 0.853743 -1.115324 4 1 0 2.833737 0.636190 -1.790183 5 6 0 1.506350 2.136838 -1.086858 6 1 0 1.930737 2.898156 -1.759960 7 1 0 0.399492 3.629635 0.064081 8 1 0 2.076521 -1.051343 -0.078010 9 6 0 1.795069 2.177309 1.673197 10 1 0 2.523199 2.968695 1.443526 11 1 0 0.928205 2.481148 2.279927 12 6 0 2.180861 0.851017 1.642662 13 1 0 3.225572 0.578478 1.440390 14 1 0 1.605699 0.102456 2.206270 15 1 0 0.533405 -0.058529 0.155167 16 1 0 -0.107885 1.864238 0.359068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812080 0.000000 3 C 1.390208 2.428610 0.000000 4 H 2.171669 3.403310 1.102060 0.000000 5 C 2.397146 1.413693 1.371543 2.123338 0.000000 6 H 3.391759 2.162952 2.144459 2.435737 1.101261 7 H 3.894803 1.096741 3.409767 4.280719 2.185918 8 H 1.098541 3.900704 2.170909 2.520453 3.392251 9 C 2.914150 2.151853 3.092847 3.930506 2.775410 10 H 3.568224 2.479985 3.362286 3.999236 2.851107 11 H 3.596133 2.383407 3.911998 4.858056 3.433371 12 C 2.116770 2.893087 2.764579 3.500974 3.091696 13 H 2.388297 3.618835 2.852001 3.254760 3.430917 14 H 2.377310 3.503796 3.427121 4.214806 3.872115 15 H 1.095937 2.633156 2.137348 3.091690 2.703495 16 H 2.624251 1.093642 2.756147 3.844544 2.184209 6 7 8 9 10 6 H 0.000000 7 H 2.491364 0.000000 8 H 4.295201 4.974351 0.000000 9 C 3.510641 2.578011 3.683766 0.000000 10 H 3.258576 2.617220 4.321493 1.099643 0.000000 11 H 4.183258 2.551183 4.399657 1.100860 1.865817 12 C 3.978842 3.658677 2.567211 1.381600 2.154393 13 H 4.159297 4.380698 2.506426 2.157962 2.491280 14 H 4.863391 4.299407 2.602088 2.150591 3.104659 15 H 3.789754 3.691719 1.849664 2.982479 3.844898 16 H 3.116929 1.860397 3.669234 2.333706 3.052619 11 12 13 14 15 11 H 0.000000 12 C 2.152343 0.000000 13 H 3.098850 1.098459 0.000000 14 H 2.474388 1.099458 1.853958 0.000000 15 H 3.334731 2.398756 3.050465 2.320077 0.000000 16 H 2.267986 2.812934 3.732878 3.074476 2.037122 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 0.426828 -1.392370 -0.486209 2 6 0 0.331597 1.417828 -0.525122 3 6 0 1.303757 -0.650378 0.296813 4 1 0 1.909850 -1.135144 1.079239 5 6 0 1.270555 0.720480 0.268975 6 1 0 1.875579 1.298525 0.984927 7 1 0 0.166681 2.492269 -0.379455 8 1 0 0.333539 -2.479230 -0.356503 9 6 0 -1.503788 0.647069 0.292047 10 1 0 -1.367845 1.149061 1.260931 11 1 0 -2.043200 1.221258 -0.476871 12 6 0 -1.458383 -0.731566 0.213815 13 1 0 -1.338296 -1.338149 1.121697 14 1 0 -1.941699 -1.246368 -0.628915 15 1 0 0.199780 -1.026974 -1.494184 16 1 0 -0.017795 0.998382 -1.472774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409385 3.7441862 2.4192482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9287826557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005770 -0.000135 0.000951 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114725621354 A.U. after 15 cycles NFock= 14 Conv=0.17D-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 0.002338831 0.000391351 -0.004467800 2 6 0.027606815 -0.008851062 -0.014559695 3 6 0.009908590 -0.021220386 0.004617207 4 1 0.000063782 -0.002849638 0.000286229 5 6 -0.029337298 0.036581229 0.022095324 6 1 0.000586610 -0.000061959 -0.000083260 7 1 -0.000734344 -0.000599110 -0.002630016 8 1 0.001195547 0.001239160 -0.000101507 9 6 -0.003572694 0.001585159 -0.005641785 10 1 -0.001572018 -0.000156603 -0.000551279 11 1 0.001315893 0.000805501 0.000486408 12 6 -0.000429560 -0.004697154 -0.004135408 13 1 0.001044697 0.000597171 -0.000345020 14 1 -0.000113778 -0.000390543 0.001527404 15 1 -0.003128836 -0.001545166 0.004829932 16 1 -0.005172236 -0.000827950 -0.001326735 ------------------------------------------------------------------- Cartesian Forces: Max 0.036581229 RMS 0.009698486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031413922 RMS 0.005515282 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33803 0.00054 0.00460 0.00960 0.01327 Eigenvalues --- 0.01701 0.02012 0.02206 0.02698 0.02735 Eigenvalues --- 0.03535 0.03853 0.03994 0.04573 0.04668 Eigenvalues --- 0.05078 0.05589 0.06254 0.07133 0.07762 Eigenvalues --- 0.08671 0.09450 0.10251 0.10412 0.11101 Eigenvalues --- 0.11631 0.18114 0.28607 0.31170 0.31296 Eigenvalues --- 0.31859 0.32198 0.33907 0.35549 0.36074 Eigenvalues --- 0.36555 0.38876 0.40133 0.42092 0.44663 Eigenvalues --- 0.48869 0.65926 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 0.45557 0.43119 0.29900 -0.25852 0.25311 R8 D6 D12 R1 R4 1 0.20308 -0.19314 0.18381 -0.17203 -0.17024 RFO step: Lambda0=5.646446648D-05 Lambda=-7.03742856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06259850 RMS(Int)= 0.00165577 Iteration 2 RMS(Cart)= 0.00219953 RMS(Int)= 0.00045204 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00045204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62711 -0.00362 0.00000 -0.00914 -0.00902 2.61810 R2 2.07594 -0.00057 0.00000 0.00170 0.00170 2.07765 R3 2.07102 0.00374 0.00000 0.02147 0.02098 2.09200 R4 2.67149 -0.03141 0.00000 -0.09978 -0.09951 2.57199 R5 2.07254 -0.00079 0.00000 0.00289 0.00289 2.07543 R6 2.06668 0.00515 0.00000 0.01207 0.01225 2.07894 R7 2.08259 0.00044 0.00000 -0.00209 -0.00209 2.08051 R8 2.59184 0.02568 0.00000 0.08170 0.08210 2.67394 R9 2.08108 0.00023 0.00000 -0.00087 -0.00087 2.08021 R10 2.07802 -0.00104 0.00000 -0.00330 -0.00330 2.07472 R11 2.08032 -0.00055 0.00000 -0.00259 -0.00259 2.07773 R12 2.61084 0.00474 0.00000 -0.00366 -0.00404 2.60681 R13 4.41007 -0.00381 0.00000 0.06686 0.06627 4.47633 R14 2.07579 0.00091 0.00000 0.00384 0.00384 2.07963 R15 2.07768 0.00111 0.00000 0.00256 0.00256 2.08023 R16 4.53299 -0.00426 0.00000 0.05096 0.05144 4.58443 A1 2.11194 -0.00148 0.00000 -0.02028 -0.02025 2.09169 A2 2.06096 0.00465 0.00000 0.04448 0.04396 2.10492 A3 2.00519 -0.00140 0.00000 -0.03899 -0.03870 1.96649 A4 2.10426 -0.00293 0.00000 0.01439 0.01393 2.11819 A5 2.10568 0.00423 0.00000 0.01271 0.01320 2.11888 A6 2.02949 -0.00171 0.00000 -0.03834 -0.03893 1.99056 A7 2.10833 -0.00313 0.00000 -0.00953 -0.00989 2.09845 A8 2.10222 0.00057 0.00000 0.01155 0.01218 2.11440 A9 2.05712 0.00239 0.00000 -0.00159 -0.00186 2.05525 A10 2.11825 -0.00135 0.00000 -0.01456 -0.01387 2.10438 A11 2.06141 0.00116 0.00000 0.03036 0.02994 2.09134 A12 2.09225 0.00002 0.00000 -0.01216 -0.01271 2.07954 A13 2.02404 -0.00066 0.00000 0.00285 0.00191 2.02595 A14 2.09596 0.00049 0.00000 0.00291 0.00346 2.09942 A15 2.11632 -0.00404 0.00000 -0.05756 -0.05713 2.05919 A16 2.09095 -0.00019 0.00000 0.00680 0.00675 2.09770 A17 1.27163 0.00048 0.00000 -0.02594 -0.02530 1.24634 A18 1.65737 0.00395 0.00000 0.04890 0.04748 1.70485 A19 2.10345 -0.00099 0.00000 -0.00838 -0.00833 2.09512 A20 2.08999 0.00048 0.00000 0.00312 0.00316 2.09315 A21 1.75781 -0.00090 0.00000 -0.01583 -0.01640 1.74141 A22 2.00756 0.00039 0.00000 0.00371 0.00368 2.01124 A23 2.03189 0.00155 0.00000 0.02964 0.03015 2.06204 A24 1.26656 0.00009 0.00000 -0.00739 -0.00735 1.25922 A25 1.08081 -0.00922 0.00000 -0.07214 -0.07177 1.00904 A26 1.16569 -0.01035 0.00000 -0.01258 -0.01327 1.15242 D1 -0.02170 0.00265 0.00000 -0.03306 -0.03328 -0.05498 D2 -2.97090 0.00339 0.00000 -0.03548 -0.03573 -3.00663 D3 -2.66256 -0.00092 0.00000 0.01012 0.00997 -2.65259 D4 0.67142 -0.00019 0.00000 0.00769 0.00752 0.67894 D5 -1.81844 0.00723 0.00000 0.00680 0.00624 -1.81220 D6 1.79395 0.00403 0.00000 0.04395 0.04352 1.83747 D7 2.90911 -0.00081 0.00000 0.01050 0.01039 2.91950 D8 -0.07138 0.00033 0.00000 -0.01433 -0.01463 -0.08601 D9 -0.55755 -0.00263 0.00000 -0.03705 -0.03738 -0.59493 D10 2.74515 -0.00149 0.00000 -0.06189 -0.06241 2.68275 D11 1.72926 -0.00250 0.00000 -0.00650 -0.00756 1.72171 D12 -1.72405 -0.00452 0.00000 -0.04313 -0.04340 -1.76745 D13 0.02621 -0.00052 0.00000 0.01393 0.01394 0.04015 D14 3.00389 -0.00158 0.00000 0.04304 0.04268 3.04657 D15 -2.92852 0.00079 0.00000 0.01250 0.01247 -2.91605 D16 0.04916 -0.00028 0.00000 0.04161 0.04121 0.09037 D17 0.05493 -0.00030 0.00000 -0.03304 -0.03303 0.02190 D18 2.75115 -0.00051 0.00000 -0.03608 -0.03588 2.71527 D19 -2.20671 -0.00087 0.00000 -0.05301 -0.05318 -2.25989 D20 -2.67163 0.00086 0.00000 -0.06808 -0.06836 -2.73999 D21 0.02459 0.00064 0.00000 -0.07111 -0.07122 -0.04663 D22 1.34992 0.00029 0.00000 -0.08804 -0.08852 1.26140 D23 2.33624 -0.00196 0.00000 -0.06553 -0.06575 2.27049 D24 -1.25072 -0.00218 0.00000 -0.06856 -0.06861 -1.31933 D25 0.07461 -0.00254 0.00000 -0.08549 -0.08591 -0.01131 D26 0.17577 -0.00104 0.00000 0.07441 0.07318 0.24895 D27 2.10290 -0.00115 0.00000 0.06987 0.07068 2.17358 D28 -2.09130 -0.00259 0.00000 0.06403 0.06456 -2.02674 D29 2.01801 -0.00140 0.00000 0.04271 0.04222 2.06023 D30 -0.28848 -0.00042 0.00000 0.04620 0.04599 -0.24250 D31 -2.20522 -0.00066 0.00000 0.04967 0.04961 -2.15561 Item Value Threshold Converged? Maximum Force 0.031414 0.000450 NO RMS Force 0.005515 0.000300 NO Maximum Displacement 0.191988 0.001800 NO RMS Displacement 0.063029 0.001200 NO Predicted change in Energy=-3.909542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546045 -0.074348 -0.119773 2 6 0 0.626474 2.595977 -0.108883 3 6 0 1.991868 0.847337 -1.053140 4 1 0 2.856660 0.614017 -1.693297 5 6 0 1.509356 2.177510 -1.056420 6 1 0 1.950926 2.906334 -1.753263 7 1 0 0.401107 3.661663 0.031542 8 1 0 2.024967 -1.061809 -0.053972 9 6 0 1.785348 2.150853 1.669536 10 1 0 2.474384 2.977739 1.453053 11 1 0 0.897817 2.405003 2.266673 12 6 0 2.222049 0.844325 1.597437 13 1 0 3.270256 0.627074 1.342203 14 1 0 1.707294 0.060567 2.174100 15 1 0 0.483329 -0.094043 0.189716 16 1 0 -0.135821 1.918370 0.303467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824246 0.000000 3 C 1.385437 2.411153 0.000000 4 H 2.160448 3.378204 1.100956 0.000000 5 C 2.439163 1.361037 1.414987 2.159942 0.000000 6 H 3.422964 2.134123 2.175159 2.465495 1.100799 7 H 3.910442 1.098269 3.409909 4.277026 2.148159 8 H 1.099443 3.916401 2.155057 2.487467 3.429861 9 C 2.865382 2.168847 3.025685 3.849445 2.740022 10 H 3.556801 2.449522 3.324520 3.953838 2.805191 11 H 3.501787 2.398617 3.826804 4.767186 3.386544 12 C 2.061493 2.919874 2.660554 3.359271 3.054221 13 H 2.366912 3.601640 2.724052 3.063576 3.355297 14 H 2.303488 3.578894 3.333926 4.072359 3.867413 15 H 1.107040 2.710325 2.169465 3.111236 2.786672 16 H 2.641729 1.100126 2.741269 3.826662 2.150129 6 7 8 9 10 6 H 0.000000 7 H 2.481530 0.000000 8 H 4.317318 4.995540 0.000000 9 C 3.509092 2.623298 3.653641 0.000000 10 H 3.249549 2.605172 4.334864 1.097897 0.000000 11 H 4.185721 2.611843 4.321418 1.099489 1.864288 12 C 3.943676 3.702059 2.529692 1.379464 2.153132 13 H 4.064182 4.377051 2.520393 2.152673 2.484215 14 H 4.856123 4.389142 2.514946 2.151737 3.101327 15 H 3.864101 3.759934 1.836465 2.987420 3.872489 16 H 3.092042 1.844262 3.698410 2.368773 3.042529 11 12 13 14 15 11 H 0.000000 12 C 2.153412 0.000000 13 H 3.105502 1.100491 0.000000 14 H 2.481976 1.100813 1.858987 0.000000 15 H 3.275788 2.425976 3.100839 2.336616 0.000000 16 H 2.271431 2.896115 3.787847 3.216796 2.108576 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 -0.045975 -1.441325 -0.514955 2 6 0 0.789005 1.256646 -0.503655 3 6 0 0.985921 -1.007580 0.301433 4 1 0 1.369876 -1.658030 1.102431 5 6 0 1.414778 0.340752 0.284995 6 1 0 2.174642 0.670589 1.009959 7 1 0 0.966062 2.333478 -0.380048 8 1 0 -0.447516 -2.457864 -0.395849 9 6 0 -1.231595 1.050432 0.256970 10 1 0 -0.950238 1.542107 1.197433 11 1 0 -1.565156 1.713523 -0.554155 12 6 0 -1.574239 -0.285753 0.245843 13 1 0 -1.586564 -0.859197 1.185041 14 1 0 -2.219861 -0.680546 -0.553594 15 1 0 -0.141806 -1.063357 -1.551051 16 1 0 0.373192 0.980260 -1.483955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3806308 3.8695610 2.4638076 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2792899351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988075 0.000468 0.003098 0.153944 Ang= 17.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113636868481 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0053 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 -0.004156377 -0.000178514 -0.011059889 2 6 -0.014309064 0.006402460 0.013942657 3 6 -0.005419901 0.012101781 -0.000495701 4 1 -0.000432806 -0.000537984 0.000120732 5 6 0.015369820 -0.020710138 -0.012389696 6 1 0.003355892 -0.000792742 0.000650059 7 1 0.000317538 0.000771391 -0.000961047 8 1 0.002431129 0.000278972 0.000645199 9 6 -0.001789952 0.000357090 -0.000673270 10 1 -0.000706741 0.000578471 -0.000486355 11 1 0.000979863 0.000717533 0.000892963 12 6 -0.000420761 -0.002611983 0.002073093 13 1 0.000583000 0.000461201 0.000895756 14 1 0.000588059 0.000243031 0.002881038 15 1 0.004173586 0.003673647 0.002706473 16 1 -0.000563286 -0.000754215 0.001257986 ------------------------------------------------------------------- Cartesian Forces: Max 0.020710138 RMS 0.005888740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021597477 RMS 0.003687234 Search for a saddle point. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33500 -0.01406 0.00625 0.00933 0.01302 Eigenvalues --- 0.01920 0.02020 0.02138 0.02693 0.02909 Eigenvalues --- 0.03514 0.03842 0.04252 0.04471 0.04651 Eigenvalues --- 0.05039 0.05784 0.06479 0.07119 0.07704 Eigenvalues --- 0.09247 0.09435 0.10264 0.10644 0.11074 Eigenvalues --- 0.11770 0.18236 0.28638 0.31197 0.31296 Eigenvalues --- 0.32130 0.32187 0.33956 0.35540 0.36122 Eigenvalues --- 0.37019 0.39991 0.41196 0.44572 0.45471 Eigenvalues --- 0.50340 0.65949 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 0.45233 0.42591 0.29758 -0.26113 0.25730 R8 D6 D12 R4 D9 1 0.20942 -0.18534 0.18430 -0.17547 0.16914 RFO step: Lambda0=4.531874945D-06 Lambda=-1.40643553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.08130065 RMS(Int)= 0.00372291 Iteration 2 RMS(Cart)= 0.00416215 RMS(Int)= 0.00137573 Iteration 3 RMS(Cart)= 0.00000992 RMS(Int)= 0.00137570 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61810 -0.00388 0.00000 -0.00338 -0.00324 2.61486 R2 2.07765 0.00085 0.00000 0.00485 0.00485 2.08250 R3 2.09200 -0.00096 0.00000 -0.00608 -0.00642 2.08558 R4 2.57199 0.02160 0.00000 0.05800 0.05796 2.62994 R5 2.07543 0.00056 0.00000 -0.00326 -0.00326 2.07217 R6 2.07894 0.00086 0.00000 -0.00360 -0.00336 2.07558 R7 2.08051 -0.00030 0.00000 0.00277 0.00277 2.08327 R8 2.67394 -0.01493 0.00000 -0.06348 -0.06335 2.61059 R9 2.08021 0.00041 0.00000 0.00028 0.00028 2.08049 R10 2.07472 0.00009 0.00000 -0.00399 -0.00399 2.07073 R11 2.07773 -0.00014 0.00000 -0.00294 -0.00294 2.07479 R12 2.60681 0.00134 0.00000 0.00283 0.00270 2.60951 R13 4.47633 0.00022 0.00000 0.08343 0.08271 4.55904 R14 2.07963 0.00026 0.00000 0.00468 0.00468 2.08431 R15 2.08023 0.00106 0.00000 0.00587 0.00587 2.08610 R16 4.58443 0.00217 0.00000 0.14908 0.14975 4.73418 A1 2.09169 -0.00174 0.00000 -0.02537 -0.02538 2.06630 A2 2.10492 0.00108 0.00000 0.01259 0.01220 2.11712 A3 1.96649 0.00203 0.00000 -0.00402 -0.00406 1.96243 A4 2.11819 -0.00036 0.00000 -0.00589 -0.00638 2.11181 A5 2.11888 -0.00266 0.00000 -0.02607 -0.02701 2.09187 A6 1.99056 0.00268 0.00000 0.00843 0.00712 1.99768 A7 2.09845 -0.00079 0.00000 -0.03749 -0.03751 2.06094 A8 2.11440 -0.00024 0.00000 0.01050 0.01020 2.12459 A9 2.05525 0.00096 0.00000 0.02951 0.02967 2.08493 A10 2.10438 0.00279 0.00000 0.01436 0.01251 2.11689 A11 2.09134 0.00101 0.00000 0.03210 0.03105 2.12239 A12 2.07954 -0.00371 0.00000 -0.03511 -0.03630 2.04324 A13 2.02595 -0.00066 0.00000 -0.00470 -0.00929 2.01667 A14 2.09942 -0.00081 0.00000 0.02856 0.02864 2.12806 A15 2.05919 -0.00016 0.00000 -0.09961 -0.09859 1.96060 A16 2.09770 0.00143 0.00000 0.00803 0.00817 2.10588 A17 1.24634 -0.00067 0.00000 -0.07952 -0.07897 1.16737 A18 1.70485 0.00127 0.00000 0.07732 0.07523 1.78009 A19 2.09512 -0.00047 0.00000 -0.04954 -0.04914 2.04598 A20 2.09315 -0.00005 0.00000 -0.01528 -0.01510 2.07806 A21 1.74141 -0.00235 0.00000 -0.06499 -0.06554 1.67587 A22 2.01124 0.00008 0.00000 0.03643 0.03272 2.04396 A23 2.06204 0.00035 0.00000 0.09477 0.09390 2.15594 A24 1.25922 0.00380 0.00000 0.05609 0.05527 1.31449 A25 1.00904 0.01060 0.00000 -0.01329 -0.01262 0.99642 A26 1.15242 0.00045 0.00000 -0.03645 -0.03619 1.11624 D1 -0.05498 0.00038 0.00000 -0.02195 -0.02226 -0.07724 D2 -3.00663 0.00066 0.00000 -0.04080 -0.04043 -3.04707 D3 -2.65259 -0.00309 0.00000 0.01443 0.01380 -2.63879 D4 0.67894 -0.00280 0.00000 -0.00442 -0.00437 0.67457 D5 -1.81220 -0.00017 0.00000 0.00944 0.00947 -1.80273 D6 1.83747 -0.00234 0.00000 0.05011 0.05016 1.88763 D7 2.91950 0.00170 0.00000 -0.00360 -0.00375 2.91575 D8 -0.08601 0.00116 0.00000 -0.09786 -0.09952 -0.18553 D9 -0.59493 0.00116 0.00000 -0.07796 -0.07781 -0.67274 D10 2.68275 0.00061 0.00000 -0.17222 -0.17358 2.50917 D11 1.72171 0.00269 0.00000 0.03798 0.03643 1.75814 D12 -1.76745 0.00167 0.00000 -0.03356 -0.03514 -1.80258 D13 0.04015 -0.00261 0.00000 0.01241 0.01300 0.05314 D14 3.04657 -0.00171 0.00000 0.11120 0.10961 -3.12701 D15 -2.91605 -0.00215 0.00000 0.00104 0.00167 -2.91438 D16 0.09037 -0.00125 0.00000 0.09982 0.09828 0.18865 D17 0.02190 0.00039 0.00000 0.01543 0.01572 0.03762 D18 2.71527 -0.00070 0.00000 -0.04730 -0.04706 2.66821 D19 -2.25989 0.00240 0.00000 -0.01866 -0.01947 -2.27936 D20 -2.73999 0.00064 0.00000 -0.08029 -0.08040 -2.82039 D21 -0.04663 -0.00045 0.00000 -0.14301 -0.14317 -0.18979 D22 1.26140 0.00265 0.00000 -0.11438 -0.11558 1.14582 D23 2.27049 0.00075 0.00000 -0.03179 -0.03089 2.23960 D24 -1.31933 -0.00034 0.00000 -0.09451 -0.09366 -1.41299 D25 -0.01131 0.00276 0.00000 -0.06588 -0.06608 -0.07738 D26 0.24895 0.00183 0.00000 0.11097 0.10667 0.35562 D27 2.17358 0.00081 0.00000 0.08660 0.09079 2.26437 D28 -2.02674 0.00195 0.00000 0.07384 0.07496 -1.95178 D29 2.06023 -0.00213 0.00000 0.05720 0.05572 2.11595 D30 -0.24250 0.00031 0.00000 0.11284 0.11671 -0.12579 D31 -2.15561 -0.00146 0.00000 0.06008 0.05679 -2.09882 Item Value Threshold Converged? Maximum Force 0.021597 0.000450 NO RMS Force 0.003687 0.000300 NO Maximum Displacement 0.250773 0.001800 NO RMS Displacement 0.080894 0.001200 NO Predicted change in Energy=-3.488741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505637 -0.072562 -0.132320 2 6 0 0.656627 2.629488 -0.084262 3 6 0 1.976493 0.849761 -1.050090 4 1 0 2.831674 0.561656 -1.683326 5 6 0 1.542627 2.161325 -1.050013 6 1 0 1.957232 2.826224 -1.823384 7 1 0 0.477134 3.703587 0.044192 8 1 0 1.954543 -1.078959 -0.123393 9 6 0 1.762475 2.120525 1.709588 10 1 0 2.369156 3.011801 1.513858 11 1 0 0.815235 2.298649 2.235383 12 6 0 2.284328 0.845824 1.611238 13 1 0 3.354861 0.756743 1.361103 14 1 0 1.839998 0.036308 2.216123 15 1 0 0.447557 -0.080458 0.181409 16 1 0 -0.163518 1.986660 0.262871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832702 0.000000 3 C 1.383723 2.417084 0.000000 4 H 2.136874 3.400554 1.102419 0.000000 5 C 2.415323 1.391707 1.381463 2.149807 0.000000 6 H 3.386237 2.180556 2.122442 2.431571 1.100950 7 H 3.917688 1.096543 3.404387 4.289511 2.170514 8 H 1.102012 3.929210 2.139909 2.427832 3.395253 9 C 2.875451 2.167911 3.045729 3.883957 2.768645 10 H 3.601231 2.373374 3.376748 4.054518 2.824870 11 H 3.421303 2.348481 3.773874 4.737030 3.367756 12 C 2.118911 2.950523 2.679075 3.351789 3.059889 13 H 2.517477 3.588414 2.778922 3.095211 3.327240 14 H 2.374623 3.662884 3.368751 4.057723 3.907912 15 H 1.103640 2.730952 2.172451 3.094118 2.782296 16 H 2.680046 1.098347 2.756093 3.845711 2.159884 6 7 8 9 10 6 H 0.000000 7 H 2.539349 0.000000 8 H 4.259159 5.008350 0.000000 9 C 3.608023 2.632818 3.692344 0.000000 10 H 3.367685 2.493638 4.425699 1.095785 0.000000 11 H 4.249245 2.624782 4.274352 1.097931 1.855762 12 C 3.978141 3.726713 2.611990 1.380893 2.169824 13 H 4.046860 4.324287 2.744891 2.125332 2.465813 14 H 4.910702 4.474776 2.594278 2.146287 3.102700 15 H 3.840197 3.786648 1.833280 2.984739 3.876858 16 H 3.091101 1.845561 3.746118 2.412542 3.005049 11 12 13 14 15 11 H 0.000000 12 C 2.158354 0.000000 13 H 3.097021 1.102970 0.000000 14 H 2.483686 1.103917 1.882790 0.000000 15 H 3.164513 2.505221 3.247307 2.468316 0.000000 16 H 2.223983 3.018534 3.885589 3.410739 2.157087 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 0.153133 -1.426502 -0.548394 2 6 0 0.627442 1.365116 -0.470276 3 6 0 1.101997 -0.877617 0.296041 4 1 0 1.538940 -1.523509 1.075293 5 6 0 1.358498 0.479676 0.316108 6 1 0 2.139275 0.831821 1.007825 7 1 0 0.683268 2.447388 -0.303007 8 1 0 -0.071522 -2.501399 -0.455888 9 6 0 -1.377417 0.888835 0.203176 10 1 0 -1.160142 1.502046 1.084940 11 1 0 -1.709878 1.439759 -0.686434 12 6 0 -1.547233 -0.478910 0.288630 13 1 0 -1.491566 -0.932566 1.292444 14 1 0 -2.179072 -0.988621 -0.459438 15 1 0 0.019637 -1.055425 -1.579171 16 1 0 0.332542 1.076910 -1.488282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714285 3.8014562 2.4407940 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9217274201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998163 -0.001236 0.004676 -0.060397 Ang= -6.95 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(RAM1) = 0.116739456761 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000648704 -0.006555484 -0.003138363 2 6 0.006629428 -0.004540561 -0.011270476 3 6 0.003617597 -0.015971513 0.001448040 4 1 -0.000011588 0.001543678 -0.001703652 5 6 -0.014621123 0.015924822 0.000607478 6 1 0.003553121 0.005623821 0.005639838 7 1 0.001177579 0.000826743 -0.000996287 8 1 0.002366964 0.001570820 0.004123635 9 6 -0.009377794 0.001774022 -0.008758800 10 1 0.003067248 0.000124512 0.001609242 11 1 0.001425142 -0.000013476 0.005672767 12 6 -0.002450107 0.001365338 0.002893222 13 1 -0.003334699 -0.005343837 -0.002253608 14 1 0.002215778 0.000053884 -0.003232909 15 1 0.004146310 0.005339447 0.005548082 16 1 0.000947441 -0.001722215 0.003811790 ------------------------------------------------------------------- Cartesian Forces: Max 0.015971513 RMS 0.005548275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016924741 RMS 0.003465386 Search for a saddle point. Step number 16 out of a maximum of 83 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 --- -0.33387 -0.00304 0.00810 0.00955 0.01588 Eigenvalues --- 0.01907 0.02073 0.02423 0.02846 0.03008 Eigenvalues --- 0.03463 0.03850 0.04247 0.04574 0.04717 Eigenvalues --- 0.05027 0.06049 0.06498 0.07107 0.07666 Eigenvalues --- 0.09326 0.09748 0.10254 0.10617 0.11078 Eigenvalues --- 0.11801 0.18242 0.28694 0.31205 0.31296 Eigenvalues --- 0.32159 0.32181 0.34055 0.35512 0.36130 Eigenvalues --- 0.37069 0.40008 0.41291 0.44683 0.46937 Eigenvalues --- 0.52153 0.65848 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.44837 -0.42584 -0.29644 0.26177 -0.26088 R8 D12 D6 R4 D9 1 -0.20940 -0.18503 0.18427 0.17710 -0.17257 RFO step: Lambda0=2.007400723D-06 Lambda=-7.79936842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.11123203 RMS(Int)= 0.00721356 Iteration 2 RMS(Cart)= 0.00826096 RMS(Int)= 0.00183294 Iteration 3 RMS(Cart)= 0.00004380 RMS(Int)= 0.00183257 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00183257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61486 0.00283 0.00000 -0.00349 -0.00291 2.61195 R2 2.08250 -0.00044 0.00000 -0.00357 -0.00357 2.07893 R3 2.08558 0.00304 0.00000 -0.00493 -0.00493 2.08065 R4 2.62994 -0.01200 0.00000 -0.01305 -0.01304 2.61691 R5 2.07217 0.00050 0.00000 0.00205 0.00205 2.07422 R6 2.07558 0.00242 0.00000 0.00086 0.00046 2.07604 R7 2.08327 0.00057 0.00000 -0.00106 -0.00106 2.08221 R8 2.61059 0.01692 0.00000 0.01386 0.01444 2.62503 R9 2.08049 0.00077 0.00000 -0.00023 -0.00023 2.08026 R10 2.07073 0.00151 0.00000 0.00392 0.00392 2.07465 R11 2.07479 0.00148 0.00000 0.00261 0.00261 2.07740 R12 2.60951 0.00248 0.00000 0.00041 -0.00018 2.60933 R13 4.55904 -0.00101 0.00000 -0.08200 -0.08223 4.47681 R14 2.08431 -0.00229 0.00000 -0.00305 -0.00305 2.08127 R15 2.08610 -0.00270 0.00000 -0.00355 -0.00355 2.08255 R16 4.73418 -0.00850 0.00000 -0.16321 -0.16315 4.57104 A1 2.06630 0.00217 0.00000 0.02267 0.02083 2.08713 A2 2.11712 -0.00151 0.00000 0.01627 0.01442 2.13154 A3 1.96243 0.00141 0.00000 0.01929 0.01652 1.97895 A4 2.11181 -0.00370 0.00000 -0.00255 -0.00184 2.10997 A5 2.09187 0.00469 0.00000 0.01031 0.00987 2.10174 A6 1.99768 -0.00005 0.00000 -0.00022 -0.00057 1.99711 A7 2.06094 0.00266 0.00000 0.00442 0.00442 2.06536 A8 2.12459 -0.00145 0.00000 -0.00490 -0.00487 2.11973 A9 2.08493 -0.00146 0.00000 0.00143 0.00125 2.08618 A10 2.11689 -0.00133 0.00000 -0.00511 -0.00750 2.10939 A11 2.12239 -0.00407 0.00000 -0.00818 -0.00959 2.11280 A12 2.04324 0.00527 0.00000 0.00953 0.00787 2.05111 A13 2.01667 0.00103 0.00000 -0.00214 -0.00805 2.00861 A14 2.12806 -0.00114 0.00000 -0.01939 -0.01949 2.10857 A15 1.96060 0.00180 0.00000 0.09536 0.09764 2.05825 A16 2.10588 -0.00079 0.00000 -0.00644 -0.00603 2.09985 A17 1.16737 0.00338 0.00000 0.10331 0.10468 1.27205 A18 1.78009 -0.00131 0.00000 -0.07987 -0.08403 1.69605 A19 2.04598 0.00408 0.00000 0.02715 0.02833 2.07431 A20 2.07806 0.00060 0.00000 0.00601 0.00648 2.08454 A21 1.67587 0.00189 0.00000 0.07198 0.06765 1.74352 A22 2.04396 -0.00316 0.00000 -0.00561 -0.00864 2.03532 A23 2.15594 -0.00501 0.00000 -0.08531 -0.08401 2.07193 A24 1.31449 -0.00073 0.00000 -0.05142 -0.05027 1.26422 A25 0.99642 -0.00248 0.00000 0.08488 0.08711 1.08353 A26 1.11624 -0.00008 0.00000 -0.00570 -0.00515 1.11109 D1 -0.07724 0.00197 0.00000 0.08078 0.08150 0.00426 D2 -3.04707 0.00382 0.00000 0.07427 0.07586 -2.97120 D3 -2.63879 -0.00251 0.00000 -0.03747 -0.03721 -2.67600 D4 0.67457 -0.00065 0.00000 -0.04399 -0.04285 0.63172 D5 -1.80273 0.00156 0.00000 0.02703 0.02898 -1.77375 D6 1.88763 -0.00297 0.00000 -0.08594 -0.08441 1.80322 D7 2.91575 -0.00195 0.00000 0.06405 0.06274 2.97849 D8 -0.18553 0.00190 0.00000 0.17772 0.17684 -0.00869 D9 -0.67274 0.00050 0.00000 0.08351 0.08244 -0.59030 D10 2.50917 0.00435 0.00000 0.19718 0.19653 2.70570 D11 1.75814 -0.00079 0.00000 -0.02336 -0.02629 1.73185 D12 -1.80258 0.00050 0.00000 -0.00592 -0.00832 -1.81090 D13 0.05314 -0.00049 0.00000 -0.02464 -0.02430 0.02884 D14 -3.12701 -0.00437 0.00000 -0.13373 -0.13486 3.02132 D15 -2.91438 0.00099 0.00000 -0.03151 -0.03030 -2.94468 D16 0.18865 -0.00289 0.00000 -0.14061 -0.14086 0.04779 D17 0.03762 -0.00276 0.00000 0.04491 0.04532 0.08294 D18 2.66821 -0.00055 0.00000 0.09983 0.10105 2.76926 D19 -2.27936 -0.00037 0.00000 0.08016 0.08013 -2.19923 D20 -2.82039 0.00089 0.00000 0.16435 0.16315 -2.65724 D21 -0.18979 0.00309 0.00000 0.21927 0.21888 0.02908 D22 1.14582 0.00327 0.00000 0.19960 0.19796 1.34377 D23 2.23960 -0.00231 0.00000 0.08853 0.08896 2.32856 D24 -1.41299 -0.00010 0.00000 0.14345 0.14468 -1.26831 D25 -0.07738 0.00008 0.00000 0.12378 0.12376 0.04638 D26 0.35562 -0.00125 0.00000 -0.18271 -0.18704 0.16858 D27 2.26437 0.00033 0.00000 -0.18500 -0.17931 2.08506 D28 -1.95178 -0.00001 0.00000 -0.16134 -0.15944 -2.11122 D29 2.11595 0.00197 0.00000 -0.14435 -0.14681 1.96914 D30 -0.12579 -0.00207 0.00000 -0.19210 -0.18876 -0.31455 D31 -2.09882 0.00215 0.00000 -0.15433 -0.15736 -2.25618 Item Value Threshold Converged? Maximum Force 0.016925 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.368137 0.001800 NO RMS Displacement 0.111847 0.001200 NO Predicted change in Energy=-5.458102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548149 -0.082029 -0.175205 2 6 0 0.616601 2.578380 -0.068127 3 6 0 1.982214 0.866991 -1.081503 4 1 0 2.828129 0.612747 -1.740198 5 6 0 1.513440 2.174033 -1.042743 6 1 0 1.985984 2.904105 -1.717665 7 1 0 0.362449 3.638600 0.058883 8 1 0 2.052624 -1.058515 -0.127788 9 6 0 1.799641 2.160477 1.645205 10 1 0 2.496227 2.965105 1.375698 11 1 0 0.940708 2.472774 2.256099 12 6 0 2.206084 0.840878 1.637170 13 1 0 3.263732 0.611828 1.432459 14 1 0 1.645188 0.097825 2.226875 15 1 0 0.511475 -0.107287 0.194845 16 1 0 -0.140585 1.880661 0.314972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820820 0.000000 3 C 1.382182 2.412609 0.000000 4 H 2.137818 3.398587 1.101858 0.000000 5 C 2.417363 1.384809 1.389105 2.156958 0.000000 6 H 3.389377 2.168475 2.134140 2.441319 1.100827 7 H 3.912003 1.097631 3.406750 4.297914 2.164098 8 H 1.100122 3.910592 2.149907 2.448344 3.402533 9 C 2.899306 2.123613 3.023471 3.861892 2.703176 10 H 3.548123 2.401496 3.271717 3.918234 2.727732 11 H 3.578721 2.349089 3.847448 4.795044 3.361492 12 C 2.137601 2.907474 2.727999 3.441744 3.072294 13 H 2.451376 3.623036 2.833267 3.202422 3.410372 14 H 2.410758 3.532446 3.413293 4.171591 3.875359 15 H 1.101031 2.700558 2.177466 3.103181 2.782083 16 H 2.635195 1.098593 2.735681 3.826826 2.159921 6 7 8 9 10 6 H 0.000000 7 H 2.516242 0.000000 8 H 4.270188 4.995441 0.000000 9 C 3.449145 2.601305 3.683669 0.000000 10 H 3.135755 2.596268 4.318191 1.097858 0.000000 11 H 4.131518 2.553682 4.403326 1.099312 1.853951 12 C 3.944650 3.703678 2.597368 1.380797 2.159836 13 H 4.100056 4.411974 2.586735 2.141761 2.475924 14 H 4.852911 4.345423 2.654726 2.148657 3.109673 15 H 3.860098 3.751315 1.839584 2.984236 3.843598 16 H 3.114698 1.846341 3.693909 2.369028 3.042028 11 12 13 14 15 11 H 0.000000 12 C 2.155768 0.000000 13 H 3.088357 1.101358 0.000000 14 H 2.477404 1.102037 1.874828 0.000000 15 H 3.330123 2.418888 3.102214 2.335920 0.000000 16 H 2.299514 2.887250 3.801065 3.165891 2.095603 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 0.309928 -1.432944 -0.505747 2 6 0 0.466613 1.383464 -0.523494 3 6 0 1.203732 -0.759133 0.305129 4 1 0 1.734688 -1.328757 1.084684 5 6 0 1.295839 0.626801 0.287395 6 1 0 1.943726 1.103170 1.039150 7 1 0 0.430631 2.476447 -0.429225 8 1 0 0.145850 -2.510324 -0.355414 9 6 0 -1.403429 0.771620 0.275455 10 1 0 -1.181525 1.284641 1.220368 11 1 0 -1.882239 1.395742 -0.492463 12 6 0 -1.518715 -0.603516 0.227365 13 1 0 -1.462954 -1.174667 1.167401 14 1 0 -2.071667 -1.071940 -0.602881 15 1 0 0.073964 -1.093148 -1.526104 16 1 0 0.145714 1.001089 -1.502125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3832256 3.8345536 2.4552064 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1495489626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998851 0.003495 -0.004050 -0.047614 Ang= 5.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112552128343 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0053 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 0.000931213 -0.003528232 -0.000044362 2 6 0.001847571 -0.000877797 -0.006222953 3 6 0.001871950 -0.012130728 0.001616087 4 1 0.000440587 0.001846366 -0.000913316 5 6 -0.004789719 0.008551067 0.000710802 6 1 -0.000321557 0.002721742 0.001585898 7 1 0.001599097 0.000627422 -0.000050818 8 1 0.001022803 0.000689355 0.000850296 9 6 -0.003197808 0.001709489 0.000109697 10 1 0.001767084 0.000069999 0.000781578 11 1 -0.000139583 -0.000020098 0.001826236 12 6 -0.000507276 0.000981852 -0.000190495 13 1 -0.002583291 -0.002677455 -0.001609173 14 1 0.002161622 -0.000013839 -0.001287346 15 1 0.001262898 0.002982816 0.001593993 16 1 -0.001365590 -0.000931960 0.001243875 ------------------------------------------------------------------- Cartesian Forces: Max 0.012130728 RMS 0.002840601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010628542 RMS 0.001869882 Search for a saddle point. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33416 -0.00089 0.00912 0.00999 0.01469 Eigenvalues --- 0.01974 0.02079 0.02317 0.02826 0.03016 Eigenvalues --- 0.03558 0.03859 0.04306 0.04574 0.04725 Eigenvalues --- 0.05232 0.06199 0.06991 0.07157 0.07783 Eigenvalues --- 0.09403 0.10244 0.10402 0.10681 0.11580 Eigenvalues --- 0.12259 0.18337 0.28746 0.31203 0.31296 Eigenvalues --- 0.32156 0.32212 0.34191 0.35539 0.36173 Eigenvalues --- 0.37190 0.40015 0.41382 0.44768 0.47419 Eigenvalues --- 0.53420 0.66293 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.45323 -0.42541 -0.30158 -0.26549 0.26047 R8 D6 R4 D12 R1 1 -0.20484 0.18119 0.17762 -0.17700 0.16906 RFO step: Lambda0=1.386584101D-05 Lambda=-2.12792016D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14053589 RMS(Int)= 0.02148278 Iteration 2 RMS(Cart)= 0.02884811 RMS(Int)= 0.00255760 Iteration 3 RMS(Cart)= 0.00060632 RMS(Int)= 0.00250543 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00250543 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00250543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61195 0.00027 0.00000 0.00176 0.00242 2.61436 R2 2.07893 -0.00011 0.00000 -0.00230 -0.00230 2.07663 R3 2.08065 0.00141 0.00000 0.00057 0.00053 2.08117 R4 2.61691 -0.00429 0.00000 -0.02007 -0.01965 2.59726 R5 2.07422 0.00023 0.00000 0.00599 0.00599 2.08021 R6 2.07604 0.00201 0.00000 -0.00454 -0.00529 2.07075 R7 2.08221 0.00046 0.00000 -0.00366 -0.00366 2.07855 R8 2.62503 0.01063 0.00000 0.00483 0.00595 2.63097 R9 2.08026 0.00069 0.00000 0.00216 0.00216 2.08242 R10 2.07465 0.00098 0.00000 0.00156 0.00156 2.07621 R11 2.07740 0.00112 0.00000 0.00276 0.00276 2.08016 R12 2.60933 0.00198 0.00000 0.00089 -0.00014 2.60919 R13 4.47681 0.00134 0.00000 -0.04645 -0.04606 4.43075 R14 2.08127 -0.00162 0.00000 -0.00066 -0.00066 2.08061 R15 2.08255 -0.00178 0.00000 -0.00296 -0.00296 2.07959 R16 4.57104 -0.00338 0.00000 -0.12758 -0.12830 4.44274 A1 2.08713 0.00050 0.00000 0.03442 0.03590 2.12303 A2 2.13154 -0.00152 0.00000 -0.00979 -0.01247 2.11907 A3 1.97895 0.00132 0.00000 -0.00175 -0.00209 1.97686 A4 2.10997 -0.00171 0.00000 -0.01256 -0.01188 2.09809 A5 2.10174 0.00136 0.00000 0.05307 0.04982 2.15157 A6 1.99711 0.00084 0.00000 -0.01175 -0.01212 1.98498 A7 2.06536 0.00212 0.00000 0.01120 0.01216 2.07752 A8 2.11973 -0.00006 0.00000 -0.02272 -0.02557 2.09416 A9 2.08618 -0.00215 0.00000 0.00428 0.00471 2.09089 A10 2.10939 0.00015 0.00000 0.00728 0.00391 2.11330 A11 2.11280 -0.00302 0.00000 -0.00593 -0.00613 2.10667 A12 2.05111 0.00273 0.00000 -0.01313 -0.01342 2.03769 A13 2.00861 0.00055 0.00000 -0.01893 -0.02098 1.98763 A14 2.10857 -0.00124 0.00000 0.01860 0.01770 2.12627 A15 2.05825 0.00101 0.00000 -0.05603 -0.05559 2.00265 A16 2.09985 0.00030 0.00000 -0.02321 -0.02138 2.07847 A17 1.27205 0.00139 0.00000 -0.04134 -0.03639 1.23565 A18 1.69605 -0.00081 0.00000 0.12688 0.11907 1.81513 A19 2.07431 0.00214 0.00000 0.01159 0.01196 2.08627 A20 2.08454 0.00028 0.00000 0.02512 0.02707 2.11161 A21 1.74352 0.00217 0.00000 -0.13286 -0.13929 1.60422 A22 2.03532 -0.00191 0.00000 -0.02021 -0.02245 2.01287 A23 2.07193 -0.00333 0.00000 0.06526 0.06664 2.13857 A24 1.26422 -0.00076 0.00000 0.04962 0.05588 1.32011 A25 1.08353 -0.00043 0.00000 0.04289 0.04462 1.12815 A26 1.11109 0.00163 0.00000 0.03538 0.03633 1.14742 D1 0.00426 0.00044 0.00000 -0.02585 -0.02458 -0.02032 D2 -2.97120 0.00127 0.00000 0.02369 0.02643 -2.94477 D3 -2.67600 -0.00068 0.00000 -0.08394 -0.08311 -2.75911 D4 0.63172 0.00014 0.00000 -0.03440 -0.03210 0.59962 D5 -1.77375 0.00035 0.00000 0.02992 0.03425 -1.73950 D6 1.80322 -0.00057 0.00000 -0.03388 -0.02936 1.77386 D7 2.97849 -0.00136 0.00000 -0.00838 -0.01066 2.96783 D8 -0.00869 -0.00046 0.00000 0.08409 0.08355 0.07485 D9 -0.59030 0.00018 0.00000 0.06750 0.06595 -0.52435 D10 2.70570 0.00108 0.00000 0.15998 0.16016 2.86586 D11 1.73185 -0.00073 0.00000 0.00455 0.00031 1.73216 D12 -1.81090 0.00011 0.00000 0.07434 0.07130 -1.73960 D13 0.02884 0.00026 0.00000 -0.15044 -0.14990 -0.12105 D14 3.02132 -0.00109 0.00000 -0.23921 -0.23998 2.78134 D15 -2.94468 0.00070 0.00000 -0.10093 -0.09916 -3.04384 D16 0.04779 -0.00066 0.00000 -0.18969 -0.18924 -0.14145 D17 0.08294 -0.00115 0.00000 -0.23890 -0.23937 -0.15643 D18 2.76926 -0.00041 0.00000 -0.20444 -0.20235 2.56692 D19 -2.19923 -0.00010 0.00000 -0.21805 -0.21906 -2.41829 D20 -2.65724 -0.00016 0.00000 -0.16630 -0.16857 -2.82580 D21 0.02908 0.00058 0.00000 -0.13183 -0.13154 -0.10246 D22 1.34377 0.00088 0.00000 -0.14545 -0.14825 1.19552 D23 2.32856 -0.00130 0.00000 -0.19173 -0.19012 2.13844 D24 -1.26831 -0.00056 0.00000 -0.15726 -0.15309 -1.42140 D25 0.04638 -0.00026 0.00000 -0.17088 -0.16981 -0.12343 D26 0.16858 -0.00006 0.00000 0.30897 0.30820 0.47679 D27 2.08506 0.00106 0.00000 0.27632 0.27935 2.36441 D28 -2.11122 0.00157 0.00000 0.21741 0.22297 -1.88825 D29 1.96914 0.00187 0.00000 0.20812 0.20314 2.17228 D30 -0.31455 -0.00056 0.00000 0.26287 0.26459 -0.04996 D31 -2.25618 0.00156 0.00000 0.27127 0.26665 -1.98953 Item Value Threshold Converged? Maximum Force 0.010629 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.519944 0.001800 NO RMS Displacement 0.160446 0.001200 NO Predicted change in Energy=-2.099773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500034 -0.071874 -0.142938 2 6 0 0.642385 2.590429 -0.133218 3 6 0 1.936391 0.811127 -1.114467 4 1 0 2.737654 0.497617 -1.799677 5 6 0 1.558518 2.149938 -1.058247 6 1 0 2.184215 2.865750 -1.615433 7 1 0 0.474528 3.668888 0.010006 8 1 0 1.920774 -1.082962 -0.052013 9 6 0 1.699963 2.125521 1.670226 10 1 0 2.279055 3.052868 1.561654 11 1 0 0.782727 2.240262 2.267900 12 6 0 2.293743 0.881982 1.583972 13 1 0 3.341822 0.802555 1.256185 14 1 0 1.920331 0.033485 2.176976 15 1 0 0.505312 0.028524 0.318940 16 1 0 -0.165393 1.962464 0.259111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.797055 0.000000 3 C 1.383462 2.408986 0.000000 4 H 2.144949 3.398102 1.099919 0.000000 5 C 2.403676 1.374412 1.392251 2.161074 0.000000 6 H 3.356484 2.156387 2.129286 2.438912 1.101972 7 H 3.881798 1.100801 3.401217 4.295770 2.150211 8 H 1.098903 3.890330 2.171779 2.493963 3.405198 9 C 2.855886 2.141734 3.088373 3.970781 2.732246 10 H 3.643696 2.401069 3.507769 4.247136 2.863274 11 H 3.416525 2.430573 3.848867 4.837740 3.416616 12 C 2.126507 2.931640 2.722920 3.434220 3.021521 13 H 2.472721 3.523335 2.755957 3.129903 3.217485 14 H 2.360032 3.675337 3.382098 4.086221 3.882905 15 H 1.101310 2.605108 2.171430 3.113187 2.739759 16 H 2.659666 1.095795 2.762207 3.848644 2.177716 6 7 8 9 10 6 H 0.000000 7 H 2.492010 0.000000 8 H 4.255115 4.967449 0.000000 9 C 3.402646 2.576821 3.648182 0.000000 10 H 3.184005 2.458335 4.453917 1.098684 0.000000 11 H 4.175606 2.689618 4.209628 1.100773 1.843396 12 C 3.766102 3.681543 2.583903 1.380726 2.171050 13 H 3.720620 4.241485 2.699246 2.148806 2.507328 14 H 4.740647 4.472389 2.492960 2.163787 3.102254 15 H 3.822350 3.653578 1.837536 2.765965 3.719833 16 H 3.138551 1.839411 3.704526 2.344651 2.976731 11 12 13 14 15 11 H 0.000000 12 C 2.143794 0.000000 13 H 3.104760 1.101009 0.000000 14 H 2.484406 1.100472 1.860097 0.000000 15 H 2.960944 2.350996 3.085990 2.335509 0.000000 16 H 2.238602 2.995004 3.826238 3.427742 2.047816 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 0.392649 -1.370514 -0.548241 2 6 0 0.393420 1.425802 -0.483951 3 6 0 1.292025 -0.685624 0.249265 4 1 0 1.903886 -1.248960 0.969057 5 6 0 1.236116 0.703355 0.326569 6 1 0 1.709378 1.170689 1.205183 7 1 0 0.237587 2.500448 -0.303354 8 1 0 0.288928 -2.463114 -0.492992 9 6 0 -1.491376 0.650461 0.174391 10 1 0 -1.465680 1.335632 1.032871 11 1 0 -1.999311 1.063587 -0.710499 12 6 0 -1.429360 -0.719589 0.334150 13 1 0 -1.203698 -1.140670 1.326112 14 1 0 -1.959291 -1.394854 -0.354493 15 1 0 0.027789 -0.946323 -1.496831 16 1 0 0.099562 1.100216 -1.488146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4217204 3.8181185 2.4645291 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2892877297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 -0.002786 -0.001348 -0.040082 Ang= -4.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113782319839 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0053 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 -0.002353150 -0.003013780 -0.005863980 2 6 -0.000577981 0.009473426 0.000641512 3 6 0.003652622 -0.016872614 0.009099256 4 1 0.000770361 0.001131473 -0.001222399 5 6 0.000679741 0.008088108 0.000118602 6 1 -0.004028234 0.002332072 -0.002875316 7 1 0.000499153 -0.000386782 -0.000758145 8 1 0.001891916 0.000952513 -0.002083181 9 6 0.002854591 -0.003718661 0.009424577 10 1 0.001276436 -0.001284957 -0.003676828 11 1 -0.000827872 0.000132868 -0.000160777 12 6 0.001437272 0.006141851 0.001066124 13 1 -0.001284133 -0.001059486 -0.000145461 14 1 -0.000683694 0.000658295 -0.000645732 15 1 -0.000522390 0.000201870 -0.000490561 16 1 -0.002784638 -0.002776196 -0.002427692 ------------------------------------------------------------------- Cartesian Forces: Max 0.016872614 RMS 0.004144745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014983611 RMS 0.002737695 Search for a saddle point. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33354 0.00294 0.00911 0.01110 0.01637 Eigenvalues --- 0.01979 0.02096 0.02347 0.02819 0.03051 Eigenvalues --- 0.03657 0.03904 0.04346 0.04580 0.04905 Eigenvalues --- 0.05400 0.06256 0.07083 0.07198 0.07882 Eigenvalues --- 0.09540 0.10236 0.10462 0.10770 0.11634 Eigenvalues --- 0.12218 0.18384 0.28754 0.31210 0.31297 Eigenvalues --- 0.32182 0.32204 0.34193 0.35539 0.36080 Eigenvalues --- 0.37333 0.40017 0.41397 0.44837 0.47515 Eigenvalues --- 0.53336 0.66332 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 -0.44916 -0.44418 -0.29690 -0.26243 0.25767 R8 R4 D6 D12 D9 1 -0.19958 0.19045 0.18698 -0.17251 -0.16747 RFO step: Lambda0=3.872457817D-04 Lambda=-3.86552922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06102772 RMS(Int)= 0.00225189 Iteration 2 RMS(Cart)= 0.00246661 RMS(Int)= 0.00054769 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00054769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61436 -0.00452 0.00000 -0.00758 -0.00747 2.60690 R2 2.07663 -0.00032 0.00000 0.00135 0.00135 2.07798 R3 2.08117 0.00151 0.00000 0.00003 0.00049 2.08166 R4 2.59726 0.00199 0.00000 0.02098 0.02068 2.61794 R5 2.08021 -0.00055 0.00000 -0.00383 -0.00383 2.07638 R6 2.07075 0.00320 0.00000 0.00550 0.00515 2.07590 R7 2.07855 0.00100 0.00000 0.00211 0.00211 2.08066 R8 2.63097 0.01498 0.00000 0.01792 0.01774 2.64871 R9 2.08242 0.00068 0.00000 -0.00113 -0.00113 2.08130 R10 2.07621 -0.00005 0.00000 0.00073 0.00073 2.07694 R11 2.08016 0.00062 0.00000 -0.00103 -0.00103 2.07913 R12 2.60919 -0.00267 0.00000 0.00480 0.00501 2.61421 R13 4.43075 0.00388 0.00000 0.05456 0.05501 4.48576 R14 2.08061 -0.00110 0.00000 -0.00237 -0.00237 2.07824 R15 2.07959 -0.00062 0.00000 0.00044 0.00044 2.08003 R16 4.44274 0.00261 0.00000 0.05087 0.05046 4.49320 A1 2.12303 -0.00205 0.00000 -0.03987 -0.03980 2.08323 A2 2.11907 -0.00178 0.00000 0.00773 0.00776 2.12682 A3 1.97686 0.00372 0.00000 0.03112 0.03096 2.00782 A4 2.09809 0.00095 0.00000 -0.00281 -0.00327 2.09482 A5 2.15157 -0.00309 0.00000 -0.02784 -0.02901 2.12256 A6 1.98498 0.00183 0.00000 0.01079 0.01030 1.99528 A7 2.07752 0.00025 0.00000 0.02155 0.02164 2.09916 A8 2.09416 0.00357 0.00000 0.01625 0.01560 2.10976 A9 2.09089 -0.00341 0.00000 -0.02991 -0.03013 2.06076 A10 2.11330 0.00161 0.00000 -0.00007 -0.00138 2.11192 A11 2.10667 -0.00354 0.00000 -0.02739 -0.02768 2.07899 A12 2.03769 0.00225 0.00000 0.03970 0.03979 2.07748 A13 1.98763 0.00137 0.00000 0.02755 0.02745 2.01508 A14 2.12627 -0.00251 0.00000 -0.02320 -0.02397 2.10230 A15 2.00265 -0.00084 0.00000 0.01208 0.01056 2.01321 A16 2.07847 0.00156 0.00000 0.00838 0.00884 2.08731 A17 1.23565 -0.00036 0.00000 0.02541 0.02553 1.26118 A18 1.81513 0.00145 0.00000 -0.04239 -0.04262 1.77251 A19 2.08627 -0.00033 0.00000 0.00978 0.01017 2.09644 A20 2.11161 0.00004 0.00000 -0.01662 -0.01679 2.09482 A21 1.60422 0.00414 0.00000 0.05878 0.05896 1.66318 A22 2.01287 0.00021 0.00000 -0.00035 -0.00070 2.01217 A23 2.13857 -0.00271 0.00000 -0.04899 -0.04963 2.08894 A24 1.32011 -0.00166 0.00000 -0.00578 -0.00486 1.31525 A25 1.12815 0.00554 0.00000 -0.03821 -0.03715 1.09100 A26 1.14742 0.00656 0.00000 -0.03303 -0.03372 1.11370 D1 -0.02032 0.00120 0.00000 0.02805 0.02864 0.00833 D2 -2.94477 -0.00050 0.00000 -0.00918 -0.00924 -2.95401 D3 -2.75911 0.00072 0.00000 0.02418 0.02512 -2.73399 D4 0.59962 -0.00098 0.00000 -0.01305 -0.01276 0.58686 D5 -1.73950 0.00077 0.00000 0.00764 0.00792 -1.73157 D6 1.77386 0.00145 0.00000 0.01889 0.01943 1.79330 D7 2.96783 0.00018 0.00000 -0.00841 -0.00911 2.95872 D8 0.07485 -0.00166 0.00000 -0.07252 -0.07198 0.00287 D9 -0.52435 -0.00053 0.00000 -0.07557 -0.07554 -0.59988 D10 2.86586 -0.00237 0.00000 -0.13968 -0.13840 2.72746 D11 1.73216 -0.00180 0.00000 0.01437 0.01410 1.74626 D12 -1.73960 -0.00256 0.00000 -0.05076 -0.05075 -1.79035 D13 -0.12105 0.00249 0.00000 0.09558 0.09532 -0.02573 D14 2.78134 0.00347 0.00000 0.14832 0.14894 2.93027 D15 -3.04384 0.00031 0.00000 0.05159 0.05193 -2.99191 D16 -0.14145 0.00129 0.00000 0.10432 0.10554 -0.03591 D17 -0.15643 0.00127 0.00000 0.07126 0.07109 -0.08534 D18 2.56692 0.00109 0.00000 0.05151 0.05139 2.61830 D19 -2.41829 0.00169 0.00000 0.08304 0.08220 -2.33609 D20 -2.82580 -0.00015 0.00000 0.03266 0.03284 -2.79297 D21 -0.10246 -0.00032 0.00000 0.01291 0.01313 -0.08933 D22 1.19552 0.00027 0.00000 0.04444 0.04394 1.23946 D23 2.13844 -0.00066 0.00000 0.02411 0.02491 2.16335 D24 -1.42140 -0.00083 0.00000 0.00436 0.00520 -1.41620 D25 -0.12343 -0.00024 0.00000 0.03589 0.03601 -0.08741 D26 0.47679 -0.00162 0.00000 -0.11996 -0.12011 0.35668 D27 2.36441 -0.00004 0.00000 -0.08223 -0.08171 2.28270 D28 -1.88825 0.00120 0.00000 -0.05938 -0.05915 -1.94740 D29 2.17228 0.00001 0.00000 -0.03594 -0.03662 2.13567 D30 -0.04996 -0.00156 0.00000 -0.07141 -0.07043 -0.12039 D31 -1.98953 -0.00091 0.00000 -0.06899 -0.06917 -2.05869 Item Value Threshold Converged? Maximum Force 0.014984 0.000450 NO RMS Force 0.002738 0.000300 NO Maximum Displacement 0.192085 0.001800 NO RMS Displacement 0.060655 0.001200 NO Predicted change in Energy=-2.056393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507324 -0.087808 -0.140964 2 6 0 0.638483 2.598358 -0.104279 3 6 0 1.970154 0.817428 -1.073373 4 1 0 2.799702 0.547307 -1.745063 5 6 0 1.551291 2.154763 -1.047261 6 1 0 2.082568 2.893459 -1.667827 7 1 0 0.450374 3.674296 0.015207 8 1 0 1.980036 -1.078102 -0.070079 9 6 0 1.726062 2.138430 1.669251 10 1 0 2.358740 3.019820 1.493693 11 1 0 0.832090 2.313355 2.286270 12 6 0 2.259011 0.864658 1.584336 13 1 0 3.300760 0.722729 1.261718 14 1 0 1.841441 0.050969 2.196785 15 1 0 0.487985 -0.027108 0.272215 16 1 0 -0.173962 1.954016 0.258348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823424 0.000000 3 C 1.379512 2.425738 0.000000 4 H 2.155631 3.401448 1.101037 0.000000 5 C 2.419181 1.385355 1.401640 2.151598 0.000000 6 H 3.398555 2.148755 2.162387 2.454521 1.101376 7 H 3.910877 1.098774 3.414151 4.289050 2.156347 8 H 1.099619 3.913731 2.144698 2.473738 3.404427 9 C 2.877648 2.130674 3.053950 3.916875 2.722177 10 H 3.613083 2.385463 3.404608 4.098452 2.802988 11 H 3.480372 2.415251 3.849700 4.821002 3.413917 12 C 2.109238 2.912602 2.673777 3.387913 3.015052 13 H 2.416795 3.531523 2.689261 3.053287 3.231524 14 H 2.365579 3.637472 3.361244 4.086904 3.877367 15 H 1.101569 2.656590 2.172711 3.121442 2.762643 16 H 2.674924 1.098518 2.768131 3.851644 2.172881 6 7 8 9 10 6 H 0.000000 7 H 2.471106 0.000000 8 H 4.282127 4.993238 0.000000 9 C 3.439949 2.592706 3.665494 0.000000 10 H 3.176074 2.501224 4.402472 1.099068 0.000000 11 H 4.187493 2.674994 4.286273 1.100226 1.859551 12 C 3.837151 3.691531 2.566950 1.383380 2.159371 13 H 3.844254 4.288384 2.600189 2.156378 2.493560 14 H 4.803449 4.452286 2.536273 2.156176 3.094514 15 H 3.851775 3.710507 1.856871 2.859038 3.778294 16 H 3.112014 1.846152 3.733806 2.373762 3.012739 11 12 13 14 15 11 H 0.000000 12 C 2.151171 0.000000 13 H 3.110326 1.099757 0.000000 14 H 2.478949 1.100704 1.858823 0.000000 15 H 3.106863 2.377698 3.074585 2.354127 0.000000 16 H 2.292102 2.977298 3.820538 3.382451 2.088832 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 0.351348 -1.400232 -0.547663 2 6 0 0.418084 1.421882 -0.493443 3 6 0 1.235012 -0.729870 0.272583 4 1 0 1.815601 -1.279378 1.029709 5 6 0 1.259009 0.671018 0.311702 6 1 0 1.824605 1.173749 1.111947 7 1 0 0.323984 2.504568 -0.331459 8 1 0 0.226966 -2.486705 -0.432473 9 6 0 -1.461011 0.703285 0.208264 10 1 0 -1.347852 1.325203 1.107355 11 1 0 -1.980995 1.181532 -0.635177 12 6 0 -1.438065 -0.676668 0.302831 13 1 0 -1.226074 -1.160224 1.267558 14 1 0 -2.007761 -1.287395 -0.414113 15 1 0 0.046569 -0.997249 -1.526524 16 1 0 0.138685 1.089412 -1.502474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638111 3.8765695 2.4704037 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2717988153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.000530 -0.001242 0.015917 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112095211388 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001076915 -0.002694760 0.000165698 2 6 0.003532752 -0.000886068 -0.003976454 3 6 -0.001874726 0.007258698 -0.002398094 4 1 0.000319134 -0.000700116 0.000268990 5 6 -0.003344608 -0.000847380 0.004379181 6 1 0.000157504 -0.001023197 -0.000850589 7 1 0.000637088 0.000145497 0.000132187 8 1 -0.000880093 -0.000372841 0.000338770 9 6 0.000523099 -0.001271298 0.000324677 10 1 0.000130433 -0.000159992 -0.000486547 11 1 0.000451503 0.000525151 0.000312895 12 6 -0.001139300 0.001006175 0.001393105 13 1 0.000130710 0.000263052 0.000865241 14 1 -0.000127480 0.000074906 -0.000192291 15 1 0.000893576 -0.000027223 -0.000479814 16 1 -0.000486507 -0.001290604 0.000203044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007258698 RMS 0.001740839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004937762 RMS 0.001158376 Search for a saddle point. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32611 0.00206 0.00707 0.01006 0.01527 Eigenvalues --- 0.01975 0.02165 0.02407 0.02849 0.03045 Eigenvalues --- 0.03683 0.03875 0.04321 0.04571 0.04990 Eigenvalues --- 0.05493 0.06280 0.07028 0.07290 0.07933 Eigenvalues --- 0.09467 0.10364 0.10467 0.10683 0.11649 Eigenvalues --- 0.12350 0.18392 0.28666 0.31208 0.31298 Eigenvalues --- 0.32173 0.32216 0.34199 0.35538 0.36028 Eigenvalues --- 0.37283 0.40030 0.41421 0.45164 0.47594 Eigenvalues --- 0.53509 0.66412 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.43664 -0.42935 -0.30853 -0.28107 0.25846 R8 D6 R4 D12 R1 1 -0.20558 0.18223 0.17940 -0.16980 0.16420 RFO step: Lambda0=4.525476388D-05 Lambda=-1.48753639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09165459 RMS(Int)= 0.00412365 Iteration 2 RMS(Cart)= 0.00510091 RMS(Int)= 0.00100847 Iteration 3 RMS(Cart)= 0.00001394 RMS(Int)= 0.00100843 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60690 0.00270 0.00000 0.01377 0.01390 2.62080 R2 2.07798 -0.00002 0.00000 -0.00225 -0.00225 2.07573 R3 2.08166 -0.00042 0.00000 -0.00284 -0.00341 2.07825 R4 2.61794 -0.00494 0.00000 -0.02030 -0.01980 2.59815 R5 2.07638 0.00005 0.00000 0.00133 0.00133 2.07771 R6 2.07590 0.00118 0.00000 0.00853 0.00868 2.08458 R7 2.08066 0.00025 0.00000 0.00193 0.00193 2.08258 R8 2.64871 -0.00346 0.00000 -0.01607 -0.01544 2.63328 R9 2.08130 -0.00013 0.00000 0.00069 0.00069 2.08199 R10 2.07694 0.00002 0.00000 0.00110 0.00110 2.07804 R11 2.07913 -0.00011 0.00000 -0.00075 -0.00075 2.07837 R12 2.61421 -0.00168 0.00000 -0.00058 -0.00120 2.61301 R13 4.48576 0.00043 0.00000 0.04706 0.04661 4.53237 R14 2.07824 -0.00016 0.00000 -0.00001 -0.00001 2.07823 R15 2.08003 -0.00011 0.00000 -0.00107 -0.00107 2.07896 R16 4.49320 0.00084 0.00000 -0.01736 -0.01709 4.47611 A1 2.08323 0.00191 0.00000 0.02838 0.02850 2.11173 A2 2.12682 -0.00231 0.00000 -0.03300 -0.03443 2.09240 A3 2.00782 0.00015 0.00000 -0.01515 -0.01533 1.99249 A4 2.09482 -0.00034 0.00000 -0.00833 -0.00792 2.08691 A5 2.12256 -0.00085 0.00000 -0.00294 -0.00300 2.11956 A6 1.99528 0.00095 0.00000 0.01232 0.01198 2.00727 A7 2.09916 -0.00130 0.00000 -0.02000 -0.01976 2.07940 A8 2.10976 0.00104 0.00000 -0.00166 -0.00223 2.10753 A9 2.06076 0.00028 0.00000 0.02085 0.02105 2.08181 A10 2.11192 0.00122 0.00000 0.00341 0.00294 2.11486 A11 2.07899 0.00066 0.00000 0.02872 0.02865 2.10764 A12 2.07748 -0.00179 0.00000 -0.02520 -0.02555 2.05193 A13 2.01508 -0.00010 0.00000 -0.00093 -0.00164 2.01344 A14 2.10230 -0.00039 0.00000 -0.00621 -0.00572 2.09658 A15 2.01321 0.00031 0.00000 0.04150 0.04253 2.05575 A16 2.08731 0.00048 0.00000 0.01067 0.01127 2.09857 A17 1.26118 -0.00008 0.00000 0.02428 0.02650 1.28768 A18 1.77251 -0.00002 0.00000 -0.06205 -0.06570 1.70681 A19 2.09644 -0.00085 0.00000 -0.00725 -0.00697 2.08947 A20 2.09482 0.00071 0.00000 -0.00120 -0.00058 2.09423 A21 1.66318 0.00017 0.00000 0.06447 0.06136 1.72454 A22 2.01217 0.00006 0.00000 0.00318 0.00259 2.01476 A23 2.08894 0.00017 0.00000 -0.03999 -0.03843 2.05052 A24 1.31525 0.00025 0.00000 -0.01803 -0.01676 1.29849 A25 1.09100 0.00322 0.00000 0.01645 0.01686 1.10787 A26 1.11370 0.00261 0.00000 -0.02172 -0.02093 1.09277 D1 0.00833 -0.00047 0.00000 -0.03803 -0.03804 -0.02971 D2 -2.95401 -0.00065 0.00000 -0.03479 -0.03420 -2.98822 D3 -2.73399 0.00021 0.00000 0.02281 0.02297 -2.71102 D4 0.58686 0.00003 0.00000 0.02605 0.02681 0.61366 D5 -1.73157 -0.00047 0.00000 -0.04172 -0.03951 -1.77108 D6 1.79330 -0.00023 0.00000 0.00713 0.00773 1.80103 D7 2.95872 0.00035 0.00000 -0.03628 -0.03709 2.92163 D8 0.00287 -0.00003 0.00000 -0.07674 -0.07759 -0.07472 D9 -0.59988 -0.00011 0.00000 -0.03050 -0.03134 -0.63122 D10 2.72746 -0.00049 0.00000 -0.07096 -0.07183 2.65562 D11 1.74626 0.00185 0.00000 0.02119 0.01929 1.76555 D12 -1.79035 0.00115 0.00000 0.02230 0.02056 -1.76979 D13 -0.02573 -0.00028 0.00000 0.03097 0.03097 0.00524 D14 2.93027 0.00036 0.00000 0.07702 0.07579 3.00606 D15 -2.99191 -0.00030 0.00000 0.03818 0.03890 -2.95302 D16 -0.03591 0.00034 0.00000 0.08423 0.08371 0.04780 D17 -0.08534 0.00035 0.00000 0.12031 0.12023 0.03490 D18 2.61830 0.00015 0.00000 0.10740 0.10821 2.72652 D19 -2.33609 0.00050 0.00000 0.12351 0.12349 -2.21261 D20 -2.79297 0.00039 0.00000 0.11124 0.11021 -2.68276 D21 -0.08933 0.00019 0.00000 0.09834 0.09819 0.00886 D22 1.23946 0.00054 0.00000 0.11445 0.11346 1.35292 D23 2.16335 0.00047 0.00000 0.11569 0.11543 2.27878 D24 -1.41620 0.00026 0.00000 0.10279 0.10341 -1.31279 D25 -0.08741 0.00061 0.00000 0.11890 0.11869 0.03127 D26 0.35668 -0.00012 0.00000 -0.15102 -0.15167 0.20501 D27 2.28270 -0.00032 0.00000 -0.14954 -0.14832 2.13437 D28 -1.94740 0.00019 0.00000 -0.12102 -0.11903 -2.06643 D29 2.13567 -0.00144 0.00000 -0.11068 -0.11301 2.02266 D30 -0.12039 -0.00057 0.00000 -0.13025 -0.13021 -0.25060 D31 -2.05869 -0.00076 0.00000 -0.12714 -0.12821 -2.18691 Item Value Threshold Converged? Maximum Force 0.004938 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.310467 0.001800 NO RMS Displacement 0.091957 0.001200 NO Predicted change in Energy=-9.272543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.566302 -0.080877 -0.164319 2 6 0 0.618918 2.567936 -0.082463 3 6 0 1.987498 0.858899 -1.093202 4 1 0 2.830212 0.614206 -1.759900 5 6 0 1.511822 2.167899 -1.048375 6 1 0 1.976263 2.902627 -1.725355 7 1 0 0.419525 3.639523 0.061738 8 1 0 2.041265 -1.069510 -0.104675 9 6 0 1.776195 2.157780 1.657525 10 1 0 2.475006 2.968334 1.404741 11 1 0 0.919023 2.452005 2.280668 12 6 0 2.201742 0.842341 1.634929 13 1 0 3.250187 0.612557 1.395310 14 1 0 1.677149 0.084269 2.235290 15 1 0 0.533436 -0.054228 0.212453 16 1 0 -0.172484 1.892813 0.284613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814329 0.000000 3 C 1.386870 2.411516 0.000000 4 H 2.150927 3.394213 1.102056 0.000000 5 C 2.416923 1.374880 1.393469 2.158329 0.000000 6 H 3.392078 2.157197 2.139291 2.442805 1.101741 7 H 3.899689 1.099477 3.394745 4.275784 2.142695 8 H 1.098428 3.905711 2.167681 2.489399 3.413458 9 C 2.893917 2.129572 3.049302 3.895172 2.718803 10 H 3.547588 2.411879 3.305616 3.960182 2.754305 11 H 3.579444 2.384930 3.881060 4.832840 3.393325 12 C 2.119766 2.903868 2.736581 3.460041 3.071354 13 H 2.397658 3.595956 2.801386 3.183038 3.378254 14 H 2.407839 3.558151 3.431506 4.191889 3.892468 15 H 1.099763 2.640081 2.157042 3.100348 2.735832 16 H 2.668402 1.103111 2.762766 3.851111 2.165506 6 7 8 9 10 6 H 0.000000 7 H 2.481966 0.000000 8 H 4.290537 4.983245 0.000000 9 C 3.469684 2.565668 3.686599 0.000000 10 H 3.170262 2.545418 4.332511 1.099652 0.000000 11 H 4.167618 2.565804 4.398904 1.099827 1.858744 12 C 3.948054 3.670893 2.589816 1.382744 2.155808 13 H 4.075028 4.353572 2.557498 2.151540 2.480056 14 H 4.870249 4.352675 2.634240 2.154779 3.105515 15 H 3.818356 3.698580 1.845242 2.919874 3.785119 16 H 3.110758 1.857726 3.718547 2.398426 3.069306 11 12 13 14 15 11 H 0.000000 12 C 2.157166 0.000000 13 H 3.098670 1.099752 0.000000 14 H 2.486562 1.100139 1.859866 0.000000 15 H 3.272216 2.368654 3.037184 2.327903 0.000000 16 H 2.342716 2.926397 3.819343 3.239926 2.072318 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 0.309762 -1.427266 -0.499559 2 6 0 0.457796 1.383112 -0.517142 3 6 0 1.224913 -0.753787 0.295634 4 1 0 1.777648 -1.312193 1.068419 5 6 0 1.294597 0.637845 0.279498 6 1 0 1.945548 1.124418 1.023368 7 1 0 0.386131 2.469255 -0.362196 8 1 0 0.150937 -2.508372 -0.387629 9 6 0 -1.421392 0.760991 0.268159 10 1 0 -1.215110 1.277085 1.217016 11 1 0 -1.927002 1.367247 -0.497630 12 6 0 -1.507609 -0.618615 0.233006 13 1 0 -1.401827 -1.195352 1.163403 14 1 0 -2.076611 -1.113817 -0.567817 15 1 0 0.056931 -1.035909 -1.495750 16 1 0 0.154954 1.033961 -1.518757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079956 3.8224502 2.4463890 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1528743161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.000877 -0.000044 0.019309 Ang= 2.22 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(RAM1) = 0.112147443310 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001048737 0.002221526 -0.003855290 2 6 -0.005456359 0.004711459 0.005616334 3 6 0.002016271 -0.010347152 0.004761903 4 1 -0.000608515 0.000978098 -0.000462004 5 6 0.003952607 -0.000744204 -0.007834789 6 1 0.000513692 0.002024654 0.001752133 7 1 -0.001427441 -0.000098258 -0.000223590 8 1 0.001832473 0.001269040 0.000139478 9 6 -0.001381235 -0.000614294 -0.001274593 10 1 0.000021921 -0.000189994 0.000344313 11 1 0.000030330 -0.000125602 0.000260291 12 6 0.000515215 0.000938614 -0.001102146 13 1 -0.000080654 -0.000521628 -0.000176737 14 1 -0.000013514 -0.000138241 -0.000525662 15 1 -0.001056904 -0.000416946 0.001679206 16 1 0.002190849 0.001052930 0.000901152 ------------------------------------------------------------------- Cartesian Forces: Max 0.010347152 RMS 0.002699469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008308287 RMS 0.001598552 Search for a saddle point. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32109 0.00243 0.00738 0.01098 0.01634 Eigenvalues --- 0.01888 0.02271 0.02437 0.02691 0.03040 Eigenvalues --- 0.03778 0.03857 0.04364 0.04596 0.04897 Eigenvalues --- 0.05620 0.06356 0.07043 0.07179 0.07868 Eigenvalues --- 0.09428 0.10359 0.10466 0.10915 0.11630 Eigenvalues --- 0.12589 0.18451 0.28579 0.31208 0.31297 Eigenvalues --- 0.32169 0.32228 0.34210 0.35507 0.36052 Eigenvalues --- 0.37233 0.40049 0.41480 0.45778 0.48124 Eigenvalues --- 0.54783 0.66608 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.44312 -0.43391 -0.30986 -0.26491 0.25692 R8 D6 R4 R1 D12 1 -0.20175 0.18796 0.17191 0.16957 -0.16775 RFO step: Lambda0=1.519651397D-05 Lambda=-9.63450416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02037359 RMS(Int)= 0.00033147 Iteration 2 RMS(Cart)= 0.00035550 RMS(Int)= 0.00012626 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62080 -0.00449 0.00000 -0.01203 -0.01199 2.60881 R2 2.07573 -0.00034 0.00000 0.00146 0.00146 2.07719 R3 2.07825 0.00148 0.00000 0.00144 0.00138 2.07963 R4 2.59815 0.00831 0.00000 0.01415 0.01416 2.61230 R5 2.07771 0.00013 0.00000 -0.00076 -0.00076 2.07695 R6 2.08458 -0.00120 0.00000 -0.00535 -0.00531 2.07927 R7 2.08258 -0.00040 0.00000 -0.00109 -0.00109 2.08149 R8 2.63328 0.00565 0.00000 0.01028 0.01031 2.64359 R9 2.08199 0.00049 0.00000 -0.00018 -0.00018 2.08181 R10 2.07804 -0.00021 0.00000 -0.00017 -0.00017 2.07787 R11 2.07837 0.00009 0.00000 0.00064 0.00064 2.07901 R12 2.61301 0.00049 0.00000 0.00056 0.00052 2.61353 R13 4.53237 -0.00122 0.00000 -0.02284 -0.02297 4.50940 R14 2.07823 0.00007 0.00000 -0.00052 -0.00052 2.07771 R15 2.07896 -0.00019 0.00000 -0.00006 -0.00006 2.07890 R16 4.47611 -0.00087 0.00000 0.00202 0.00214 4.47825 A1 2.11173 -0.00226 0.00000 -0.01727 -0.01764 2.09409 A2 2.09240 0.00237 0.00000 0.02685 0.02663 2.11903 A3 1.99249 0.00050 0.00000 0.00688 0.00667 1.99916 A4 2.08691 0.00156 0.00000 0.00629 0.00634 2.09324 A5 2.11956 -0.00042 0.00000 -0.00052 -0.00058 2.11898 A6 2.00727 -0.00085 0.00000 -0.00572 -0.00573 2.00154 A7 2.07940 0.00099 0.00000 0.01466 0.01460 2.09400 A8 2.10753 0.00039 0.00000 0.00272 0.00278 2.11030 A9 2.08181 -0.00142 0.00000 -0.01633 -0.01635 2.06546 A10 2.11486 -0.00040 0.00000 -0.00228 -0.00240 2.11246 A11 2.10764 -0.00189 0.00000 -0.01941 -0.01953 2.08811 A12 2.05193 0.00213 0.00000 0.01763 0.01739 2.06933 A13 2.01344 0.00015 0.00000 -0.00223 -0.00227 2.01117 A14 2.09658 -0.00044 0.00000 0.00032 0.00031 2.09689 A15 2.05575 -0.00042 0.00000 -0.00233 -0.00223 2.05351 A16 2.09857 0.00011 0.00000 -0.00366 -0.00370 2.09487 A17 1.28768 -0.00006 0.00000 0.00638 0.00646 1.29415 A18 1.70681 0.00094 0.00000 0.00779 0.00762 1.71443 A19 2.08947 0.00034 0.00000 0.00680 0.00674 2.09621 A20 2.09423 -0.00013 0.00000 -0.00131 -0.00136 2.09287 A21 1.72454 0.00141 0.00000 -0.00168 -0.00164 1.72291 A22 2.01476 -0.00020 0.00000 0.00071 0.00068 2.01544 A23 2.05052 -0.00075 0.00000 0.00306 0.00301 2.05353 A24 1.29849 -0.00105 0.00000 -0.01890 -0.01892 1.27958 A25 1.10787 -0.00161 0.00000 -0.00140 -0.00158 1.10629 A26 1.09277 -0.00098 0.00000 0.00665 0.00675 1.09952 D1 -0.02971 0.00134 0.00000 0.03566 0.03552 0.00581 D2 -2.98822 0.00171 0.00000 0.03082 0.03065 -2.95757 D3 -2.71102 -0.00033 0.00000 -0.00752 -0.00758 -2.71860 D4 0.61366 0.00004 0.00000 -0.01236 -0.01246 0.60120 D5 -1.77108 0.00095 0.00000 0.01689 0.01708 -1.75400 D6 1.80103 0.00013 0.00000 -0.01692 -0.01735 1.78369 D7 2.92163 -0.00041 0.00000 0.02916 0.02929 2.95092 D8 -0.07472 0.00074 0.00000 0.06125 0.06100 -0.01372 D9 -0.63122 0.00021 0.00000 0.02804 0.02808 -0.60314 D10 2.65562 0.00136 0.00000 0.06013 0.05979 2.71541 D11 1.76555 -0.00290 0.00000 -0.02037 -0.02044 1.74512 D12 -1.76979 -0.00177 0.00000 -0.01885 -0.01898 -1.78878 D13 0.00524 0.00069 0.00000 -0.00670 -0.00674 -0.00149 D14 3.00606 -0.00074 0.00000 -0.04073 -0.04106 2.96500 D15 -2.95302 0.00081 0.00000 -0.01476 -0.01471 -2.96773 D16 0.04780 -0.00062 0.00000 -0.04878 -0.04903 -0.00123 D17 0.03490 -0.00013 0.00000 -0.01742 -0.01739 0.01751 D18 2.72652 -0.00015 0.00000 -0.00170 -0.00168 2.72484 D19 -2.21261 -0.00058 0.00000 -0.02450 -0.02445 -2.23706 D20 -2.68276 0.00030 0.00000 -0.00183 -0.00186 -2.68462 D21 0.00886 0.00029 0.00000 0.01389 0.01385 0.02270 D22 1.35292 -0.00014 0.00000 -0.00891 -0.00893 1.34400 D23 2.27878 -0.00016 0.00000 -0.01365 -0.01362 2.26515 D24 -1.31279 -0.00017 0.00000 0.00206 0.00209 -1.31070 D25 0.03127 -0.00060 0.00000 -0.02074 -0.02069 0.01059 D26 0.20501 0.00018 0.00000 0.01471 0.01473 0.21973 D27 2.13437 0.00037 0.00000 0.01533 0.01532 2.14970 D28 -2.06643 0.00025 0.00000 0.00948 0.00957 -2.05685 D29 2.02266 0.00095 0.00000 0.00597 0.00592 2.02858 D30 -0.25060 -0.00016 0.00000 -0.00346 -0.00346 -0.25407 D31 -2.18691 0.00046 0.00000 0.00456 0.00459 -2.18232 Item Value Threshold Converged? Maximum Force 0.008308 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.077724 0.001800 NO RMS Displacement 0.020383 0.001200 NO Predicted change in Energy=-4.853590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547657 -0.086634 -0.163259 2 6 0 0.615279 2.574513 -0.085764 3 6 0 1.983648 0.844670 -1.084361 4 1 0 2.824064 0.604224 -1.754541 5 6 0 1.521931 2.164632 -1.045415 6 1 0 2.015382 2.914334 -1.684226 7 1 0 0.400658 3.644532 0.044473 8 1 0 2.042907 -1.065590 -0.095346 9 6 0 1.771028 2.158709 1.649782 10 1 0 2.461537 2.978449 1.404293 11 1 0 0.917839 2.438683 2.285427 12 6 0 2.210602 0.847759 1.619369 13 1 0 3.256410 0.622530 1.365594 14 1 0 1.692634 0.081500 2.215010 15 1 0 0.520659 -0.065519 0.231598 16 1 0 -0.170175 1.899780 0.286343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820822 0.000000 3 C 1.380523 2.421153 0.000000 4 H 2.153759 3.397880 1.101479 0.000000 5 C 2.418069 1.382372 1.398927 2.152506 0.000000 6 H 3.396750 2.151940 2.155076 2.448575 1.101647 7 H 3.909010 1.099075 3.408717 4.284019 2.152955 8 H 1.099200 3.910059 2.151919 2.480204 3.407108 9 C 2.894577 2.126210 3.040960 3.887766 2.706690 10 H 3.561899 2.406679 3.312822 3.968199 2.747040 11 H 3.573508 2.394272 3.877151 4.829108 3.396254 12 C 2.119044 2.904172 2.713240 3.437865 3.051147 13 H 2.400029 3.590577 2.769756 3.150000 3.346559 14 H 2.388609 3.559405 3.398965 4.160614 3.872848 15 H 1.100493 2.660722 2.168070 3.114318 2.758058 16 H 2.664381 1.100303 2.762433 3.848264 2.169551 6 7 8 9 10 6 H 0.000000 7 H 2.475666 0.000000 8 H 4.285451 4.990169 0.000000 9 C 3.427286 2.581203 3.676342 0.000000 10 H 3.121236 2.557343 4.333407 1.099564 0.000000 11 H 4.145961 2.596811 4.383354 1.100165 1.857619 12 C 3.901613 3.684853 2.574737 1.383018 2.156169 13 H 4.011722 4.362703 2.541000 2.155682 2.486699 14 H 4.830440 4.367566 2.603124 2.154164 3.104961 15 H 3.845010 3.716705 1.850479 2.919222 3.795782 16 H 3.112735 1.851624 3.719790 2.386269 3.056018 11 12 13 14 15 11 H 0.000000 12 C 2.155438 0.000000 13 H 3.100552 1.099474 0.000000 14 H 2.482253 1.100105 1.860004 0.000000 15 H 3.262974 2.369787 3.040344 2.308477 0.000000 16 H 2.338916 2.924347 3.812824 3.239746 2.083902 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 0.338410 -1.420830 -0.512850 2 6 0 0.433380 1.398385 -0.519736 3 6 0 1.228798 -0.739280 0.292471 4 1 0 1.794873 -1.279788 1.067498 5 6 0 1.275317 0.658871 0.289715 6 1 0 1.874214 1.167494 1.061887 7 1 0 0.355295 2.485938 -0.381550 8 1 0 0.190733 -2.501514 -0.376640 9 6 0 -1.430120 0.736050 0.260938 10 1 0 -1.242113 1.270682 1.203203 11 1 0 -1.959451 1.315918 -0.509727 12 6 0 -1.482419 -0.645887 0.245038 13 1 0 -1.352499 -1.213434 1.177698 14 1 0 -2.036124 -1.164799 -0.551437 15 1 0 0.061010 -1.043481 -1.508712 16 1 0 0.133868 1.039135 -1.515677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777629 3.8543222 2.4587859 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2074809896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000207 0.000374 -0.009403 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111693306146 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240588 -0.002209826 -0.000792975 2 6 0.000969479 0.000672000 -0.001739246 3 6 -0.000508680 0.001615619 -0.000323206 4 1 0.000088320 -0.000264963 0.000118390 5 6 -0.001212209 -0.000046918 0.000917647 6 1 0.000159671 -0.000145580 0.000035829 7 1 0.000019775 -0.000085607 0.000021055 8 1 0.000101531 0.000066388 0.000036947 9 6 0.000306403 -0.001176728 0.000693524 10 1 0.000103376 -0.000154200 0.000122521 11 1 -0.000229752 -0.000082828 -0.000387819 12 6 -0.000678401 0.001855179 0.000267116 13 1 -0.000080409 -0.000058468 -0.000058795 14 1 0.000366975 -0.000042087 0.000365912 15 1 -0.000131095 0.000246463 0.000122139 16 1 0.000484429 -0.000188444 0.000600963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209826 RMS 0.000686751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824313 RMS 0.000482902 Search for a saddle point. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 19 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 --- -0.30662 0.00312 0.00828 0.01576 0.01613 Eigenvalues --- 0.01840 0.02246 0.02548 0.02589 0.03061 Eigenvalues --- 0.03799 0.03860 0.04343 0.04542 0.04895 Eigenvalues --- 0.05708 0.06377 0.07041 0.07386 0.07910 Eigenvalues --- 0.09470 0.10370 0.10481 0.10959 0.11667 Eigenvalues --- 0.12609 0.18484 0.28575 0.31208 0.31297 Eigenvalues --- 0.32184 0.32248 0.34214 0.35479 0.36080 Eigenvalues --- 0.37292 0.40114 0.41525 0.46588 0.48922 Eigenvalues --- 0.55133 0.66676 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 -0.44380 -0.43340 -0.28664 -0.28291 0.25094 R8 D6 D4 R1 R4 1 -0.20231 0.18917 0.18333 0.17424 0.17407 RFO step: Lambda0=1.926693283D-05 Lambda=-1.16283368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01675044 RMS(Int)= 0.00014799 Iteration 2 RMS(Cart)= 0.00017755 RMS(Int)= 0.00002444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60881 0.00082 0.00000 0.00544 0.00544 2.61425 R2 2.07719 -0.00001 0.00000 -0.00079 -0.00079 2.07640 R3 2.07963 0.00025 0.00000 0.00048 0.00046 2.08009 R4 2.61230 -0.00121 0.00000 -0.00242 -0.00240 2.60991 R5 2.07695 -0.00008 0.00000 -0.00055 -0.00055 2.07640 R6 2.07927 0.00050 0.00000 0.00088 0.00088 2.08015 R7 2.08149 0.00005 0.00000 0.00034 0.00034 2.08183 R8 2.64359 -0.00001 0.00000 -0.00367 -0.00365 2.63994 R9 2.08181 -0.00005 0.00000 0.00025 0.00025 2.08206 R10 2.07787 -0.00008 0.00000 0.00033 0.00033 2.07821 R11 2.07901 -0.00007 0.00000 0.00004 0.00004 2.07905 R12 2.61353 -0.00132 0.00000 -0.00182 -0.00184 2.61168 R13 4.50940 -0.00019 0.00000 -0.03671 -0.03670 4.47269 R14 2.07771 -0.00005 0.00000 0.00047 0.00047 2.07818 R15 2.07890 0.00005 0.00000 0.00040 0.00040 2.07929 R16 4.47825 0.00077 0.00000 0.00180 0.00179 4.48004 A1 2.09409 0.00041 0.00000 0.00144 0.00146 2.09555 A2 2.11903 -0.00089 0.00000 -0.00231 -0.00235 2.11667 A3 1.99916 0.00051 0.00000 0.00336 0.00336 2.00253 A4 2.09324 0.00023 0.00000 0.00206 0.00205 2.09529 A5 2.11898 -0.00063 0.00000 -0.00541 -0.00541 2.11357 A6 2.00154 0.00035 0.00000 0.00005 0.00004 2.00157 A7 2.09400 -0.00070 0.00000 -0.00924 -0.00923 2.08477 A8 2.11030 0.00081 0.00000 0.00313 0.00313 2.11343 A9 2.06546 -0.00010 0.00000 0.00579 0.00578 2.07124 A10 2.11246 0.00068 0.00000 -0.00013 -0.00013 2.11233 A11 2.08811 -0.00016 0.00000 0.00318 0.00315 2.09126 A12 2.06933 -0.00050 0.00000 -0.00467 -0.00470 2.06463 A13 2.01117 0.00011 0.00000 0.00073 0.00072 2.01190 A14 2.09689 -0.00039 0.00000 -0.00237 -0.00238 2.09451 A15 2.05351 -0.00009 0.00000 0.00177 0.00180 2.05531 A16 2.09487 0.00030 0.00000 -0.00038 -0.00037 2.09450 A17 1.29415 -0.00025 0.00000 -0.00345 -0.00341 1.29073 A18 1.71443 0.00040 0.00000 0.00581 0.00574 1.72016 A19 2.09621 -0.00032 0.00000 0.00189 0.00188 2.09809 A20 2.09287 0.00036 0.00000 0.00235 0.00238 2.09525 A21 1.72291 0.00047 0.00000 -0.00651 -0.00661 1.71630 A22 2.01544 -0.00011 0.00000 -0.00752 -0.00754 2.00790 A23 2.05353 -0.00016 0.00000 -0.00019 -0.00013 2.05339 A24 1.27958 -0.00002 0.00000 0.01617 0.01620 1.29578 A25 1.10629 0.00182 0.00000 0.00257 0.00257 1.10885 A26 1.09952 0.00169 0.00000 0.00506 0.00506 1.10458 D1 0.00581 0.00011 0.00000 0.00393 0.00394 0.00975 D2 -2.95757 0.00006 0.00000 0.00543 0.00545 -2.95213 D3 -2.71860 -0.00011 0.00000 -0.00385 -0.00383 -2.72243 D4 0.60120 -0.00015 0.00000 -0.00234 -0.00232 0.59888 D5 -1.75400 0.00034 0.00000 0.01219 0.01223 -1.74177 D6 1.78369 0.00014 0.00000 0.00515 0.00519 1.78888 D7 2.95092 0.00019 0.00000 0.01543 0.01541 2.96633 D8 -0.01372 0.00017 0.00000 0.02660 0.02661 0.01289 D9 -0.60314 0.00010 0.00000 0.00614 0.00613 -0.59701 D10 2.71541 0.00008 0.00000 0.01731 0.01733 2.73274 D11 1.74512 0.00043 0.00000 0.00578 0.00576 1.75087 D12 -1.78878 0.00034 0.00000 -0.00252 -0.00252 -1.79130 D13 -0.00149 -0.00001 0.00000 -0.00413 -0.00413 -0.00563 D14 2.96500 0.00004 0.00000 -0.01441 -0.01440 2.95060 D15 -2.96773 0.00000 0.00000 -0.00116 -0.00115 -2.96887 D16 -0.00123 0.00006 0.00000 -0.01143 -0.01141 -0.01264 D17 0.01751 -0.00003 0.00000 -0.02808 -0.02808 -0.01058 D18 2.72484 -0.00025 0.00000 -0.03849 -0.03846 2.68638 D19 -2.23706 -0.00001 0.00000 -0.02341 -0.02340 -2.26046 D20 -2.68462 -0.00012 0.00000 -0.02302 -0.02304 -2.70767 D21 0.02270 -0.00034 0.00000 -0.03342 -0.03342 -0.01071 D22 1.34400 -0.00010 0.00000 -0.01835 -0.01836 1.32563 D23 2.26515 -0.00006 0.00000 -0.02227 -0.02230 2.24285 D24 -1.31070 -0.00028 0.00000 -0.03268 -0.03268 -1.34338 D25 0.01059 -0.00004 0.00000 -0.01761 -0.01762 -0.00703 D26 0.21973 0.00012 0.00000 0.01941 0.01943 0.23916 D27 2.14970 0.00015 0.00000 0.01849 0.01850 2.16820 D28 -2.05685 0.00036 0.00000 0.01665 0.01667 -2.04018 D29 2.02858 -0.00041 0.00000 0.02217 0.02213 2.05071 D30 -0.25407 -0.00028 0.00000 0.02520 0.02519 -0.22888 D31 -2.18232 -0.00016 0.00000 0.02648 0.02643 -2.15589 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.060229 0.001800 NO RMS Displacement 0.016769 0.001200 NO Predicted change in Energy=-4.926783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539906 -0.091659 -0.164116 2 6 0 0.626162 2.578468 -0.084157 3 6 0 1.977683 0.841667 -1.086642 4 1 0 2.814620 0.589238 -1.757068 5 6 0 1.527721 2.163546 -1.044614 6 1 0 2.036553 2.908774 -1.676782 7 1 0 0.408292 3.648205 0.040436 8 1 0 2.031398 -1.072114 -0.097316 9 6 0 1.757410 2.159198 1.652477 10 1 0 2.441526 2.989423 1.424133 11 1 0 0.896338 2.420630 2.285422 12 6 0 2.214678 0.855635 1.611619 13 1 0 3.259467 0.643901 1.341471 14 1 0 1.724506 0.080494 2.219550 15 1 0 0.515182 -0.061849 0.236730 16 1 0 -0.159382 1.903017 0.287837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823277 0.000000 3 C 1.383402 2.418278 0.000000 4 H 2.150817 3.397796 1.101660 0.000000 5 C 2.421027 1.381104 1.396996 2.154564 0.000000 6 H 3.396677 2.152850 2.150503 2.447873 1.101777 7 H 3.912668 1.098785 3.407338 4.287040 2.152828 8 H 1.098781 3.911727 2.155042 2.475541 3.408894 9 C 2.900633 2.114570 3.047488 3.899675 2.706857 10 H 3.581692 2.395699 3.336465 4.002515 2.758954 11 H 3.567353 2.390149 3.877273 4.834824 3.399099 12 C 2.122714 2.892610 2.708685 3.432048 3.039427 13 H 2.400985 3.565005 2.752783 3.130786 3.316876 14 H 2.396993 3.571176 3.402116 4.154595 3.877190 15 H 1.100738 2.662059 2.169462 3.112324 2.760337 16 H 2.659054 1.100769 2.753672 3.840878 2.165553 6 7 8 9 10 6 H 0.000000 7 H 2.479281 0.000000 8 H 4.282780 4.993482 0.000000 9 C 3.423996 2.576032 3.684864 0.000000 10 H 3.128288 2.546106 4.356501 1.099740 0.000000 11 H 4.151799 2.604821 4.377792 1.100187 1.858212 12 C 3.880811 3.678328 2.582686 1.382042 2.153988 13 H 3.966740 4.341398 2.554010 2.156160 2.485424 14 H 4.824723 4.382867 2.605870 2.154917 3.099787 15 H 3.847168 3.716781 1.852332 2.912133 3.798814 16 H 3.113424 1.851795 3.714736 2.366847 3.039108 11 12 13 14 15 11 H 0.000000 12 C 2.154354 0.000000 13 H 3.103576 1.099725 0.000000 14 H 2.483231 1.100315 1.855951 0.000000 15 H 3.241160 2.370735 3.041321 2.326865 0.000000 16 H 2.317933 2.913000 3.792631 3.256093 2.078063 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 0.427656 -1.401507 -0.516121 2 6 0 0.340127 1.420413 -0.514186 3 6 0 1.275656 -0.660527 0.287400 4 1 0 1.876816 -1.171257 1.056436 5 6 0 1.229677 0.735709 0.290381 6 1 0 1.788602 1.274978 1.071856 7 1 0 0.199699 2.502239 -0.382808 8 1 0 0.350159 -2.488974 -0.379267 9 6 0 -1.475485 0.649764 0.248088 10 1 0 -1.337032 1.210995 1.183652 11 1 0 -2.037483 1.176991 -0.537152 12 6 0 -1.431936 -0.731558 0.257830 13 1 0 -1.249140 -1.272837 1.197509 14 1 0 -1.967397 -1.305139 -0.513519 15 1 0 0.119062 -1.039026 -1.508593 16 1 0 0.062542 1.038268 -1.508472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798180 3.8628927 2.4606759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2500590053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 0.001351 -0.000647 -0.031434 Ang= 3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111689868997 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399417 0.001242368 -0.000866763 2 6 -0.001176065 0.000661176 0.000074013 3 6 -0.000219420 -0.002358129 0.001319958 4 1 0.000009300 0.000326300 -0.000158140 5 6 0.001138132 -0.000039857 -0.000517671 6 1 -0.000512665 0.000129803 -0.000322738 7 1 0.000273829 0.000122965 0.000288139 8 1 0.000088163 0.000126275 -0.000024461 9 6 -0.000008964 0.000833399 -0.000041163 10 1 0.000056268 0.000048146 0.000084975 11 1 0.000016754 0.000011720 0.000152596 12 6 0.000437987 -0.001471636 0.000198342 13 1 0.000071680 0.000372650 0.000129177 14 1 -0.000316150 0.000010583 -0.000311069 15 1 0.000078892 -0.000141142 -0.000057980 16 1 -0.000337159 0.000125380 0.000052784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358129 RMS 0.000604805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479836 RMS 0.000354810 Search for a saddle point. Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 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 --- -0.29406 0.00159 0.01182 0.01519 0.01716 Eigenvalues --- 0.02043 0.02235 0.02589 0.02794 0.03081 Eigenvalues --- 0.03782 0.03867 0.04280 0.04451 0.04823 Eigenvalues --- 0.05692 0.06432 0.06996 0.07442 0.07961 Eigenvalues --- 0.09494 0.10315 0.10482 0.10777 0.11672 Eigenvalues --- 0.12847 0.18528 0.28316 0.31209 0.31297 Eigenvalues --- 0.32186 0.32259 0.34226 0.35395 0.35933 Eigenvalues --- 0.37329 0.40112 0.41539 0.46874 0.49296 Eigenvalues --- 0.55572 0.66644 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 -0.44357 -0.43477 -0.29140 -0.27628 0.25039 R8 D4 D6 R4 R1 1 -0.19984 0.18436 0.17946 0.17437 0.17329 RFO step: Lambda0=7.354301313D-07 Lambda=-5.96940243D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612884 RMS(Int)= 0.00002701 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 -0.00148 0.00000 -0.00346 -0.00346 2.61079 R2 2.07640 -0.00007 0.00000 0.00011 0.00011 2.07650 R3 2.08009 0.00005 0.00000 0.00034 0.00034 2.08043 R4 2.60991 0.00121 0.00000 0.00236 0.00236 2.61227 R5 2.07640 0.00010 0.00000 0.00007 0.00007 2.07647 R6 2.08015 -0.00001 0.00000 0.00006 0.00006 2.08021 R7 2.08183 0.00003 0.00000 0.00002 0.00002 2.08185 R8 2.63994 0.00094 0.00000 0.00136 0.00137 2.64131 R9 2.08206 0.00004 0.00000 -0.00020 -0.00020 2.08185 R10 2.07821 0.00005 0.00000 -0.00005 -0.00005 2.07816 R11 2.07905 0.00008 0.00000 0.00006 0.00006 2.07911 R12 2.61168 0.00102 0.00000 0.00208 0.00208 2.61376 R13 4.47269 0.00042 0.00000 0.00888 0.00888 4.48157 R14 2.07818 -0.00004 0.00000 -0.00001 -0.00001 2.07817 R15 2.07929 -0.00004 0.00000 -0.00033 -0.00033 2.07896 R16 4.48004 -0.00013 0.00000 -0.00558 -0.00559 4.47445 A1 2.09555 -0.00016 0.00000 -0.00103 -0.00103 2.09452 A2 2.11667 -0.00008 0.00000 -0.00200 -0.00200 2.11467 A3 2.00253 0.00014 0.00000 0.00253 0.00253 2.00505 A4 2.09529 0.00023 0.00000 -0.00009 -0.00009 2.09520 A5 2.11357 -0.00034 0.00000 0.00094 0.00093 2.11450 A6 2.00157 0.00018 0.00000 0.00074 0.00074 2.00231 A7 2.08477 0.00021 0.00000 0.00400 0.00400 2.08877 A8 2.11343 0.00039 0.00000 -0.00079 -0.00078 2.11265 A9 2.07124 -0.00059 0.00000 -0.00280 -0.00281 2.06844 A10 2.11233 0.00027 0.00000 0.00036 0.00036 2.11269 A11 2.09126 -0.00037 0.00000 -0.00318 -0.00319 2.08807 A12 2.06463 0.00012 0.00000 0.00418 0.00417 2.06880 A13 2.01190 0.00000 0.00000 -0.00009 -0.00009 2.01180 A14 2.09451 -0.00020 0.00000 0.00000 0.00000 2.09451 A15 2.05531 0.00014 0.00000 -0.00119 -0.00119 2.05412 A16 2.09450 0.00016 0.00000 0.00029 0.00029 2.09480 A17 1.29073 -0.00014 0.00000 -0.00346 -0.00346 1.28727 A18 1.72016 0.00014 0.00000 0.00358 0.00358 1.72374 A19 2.09809 -0.00040 0.00000 -0.00626 -0.00625 2.09184 A20 2.09525 0.00013 0.00000 0.00023 0.00022 2.09547 A21 1.71630 0.00028 0.00000 -0.00340 -0.00341 1.71289 A22 2.00790 0.00026 0.00000 0.00564 0.00564 2.01354 A23 2.05339 0.00008 0.00000 0.01004 0.01004 2.06343 A24 1.29578 -0.00023 0.00000 -0.00414 -0.00414 1.29164 A25 1.10885 0.00034 0.00000 -0.00234 -0.00234 1.10651 A26 1.10458 0.00060 0.00000 0.00113 0.00113 1.10571 D1 0.00975 0.00000 0.00000 0.00103 0.00104 0.01079 D2 -2.95213 -0.00005 0.00000 -0.00136 -0.00136 -2.95349 D3 -2.72243 0.00024 0.00000 0.00189 0.00190 -2.72053 D4 0.59888 0.00019 0.00000 -0.00050 -0.00050 0.59838 D5 -1.74177 -0.00047 0.00000 -0.00592 -0.00592 -1.74769 D6 1.78888 -0.00018 0.00000 -0.00438 -0.00438 1.78450 D7 2.96633 -0.00030 0.00000 -0.01230 -0.01231 2.95402 D8 0.01289 -0.00044 0.00000 -0.02123 -0.02122 -0.00833 D9 -0.59701 -0.00006 0.00000 -0.00774 -0.00775 -0.60476 D10 2.73274 -0.00020 0.00000 -0.01667 -0.01666 2.71608 D11 1.75087 -0.00033 0.00000 0.00049 0.00049 1.75136 D12 -1.79130 -0.00008 0.00000 0.00463 0.00463 -1.78667 D13 -0.00563 0.00018 0.00000 0.00364 0.00364 -0.00199 D14 2.95060 0.00027 0.00000 0.01167 0.01168 2.96229 D15 -2.96887 0.00005 0.00000 0.00059 0.00059 -2.96828 D16 -0.01264 0.00014 0.00000 0.00862 0.00863 -0.00401 D17 -0.01058 0.00003 0.00000 0.00315 0.00315 -0.00742 D18 2.68638 0.00007 0.00000 0.00355 0.00355 2.68993 D19 -2.26046 -0.00004 0.00000 -0.00314 -0.00314 -2.26360 D20 -2.70767 0.00013 0.00000 0.00267 0.00267 -2.70500 D21 -0.01071 0.00017 0.00000 0.00307 0.00307 -0.00764 D22 1.32563 0.00006 0.00000 -0.00362 -0.00362 1.32201 D23 2.24285 0.00021 0.00000 0.00466 0.00467 2.24752 D24 -1.34338 0.00024 0.00000 0.00506 0.00506 -1.33832 D25 -0.00703 0.00013 0.00000 -0.00163 -0.00163 -0.00866 D26 0.23916 0.00029 0.00000 0.00709 0.00709 0.24625 D27 2.16820 0.00022 0.00000 0.00555 0.00555 2.17375 D28 -2.04018 0.00035 0.00000 0.00493 0.00493 -2.03525 D29 2.05071 -0.00017 0.00000 0.00333 0.00331 2.05402 D30 -0.22888 0.00008 0.00000 0.00779 0.00779 -0.22108 D31 -2.15589 -0.00010 0.00000 0.00434 0.00434 -2.15154 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.022398 0.001800 NO RMS Displacement 0.006130 0.001200 NO Predicted change in Energy=-2.954262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541417 -0.088997 -0.161105 2 6 0 0.625880 2.580580 -0.086704 3 6 0 1.979004 0.840054 -1.085288 4 1 0 2.815388 0.589089 -1.756967 5 6 0 1.526802 2.162075 -1.048001 6 1 0 2.025177 2.906981 -1.688635 7 1 0 0.415560 3.651485 0.041123 8 1 0 2.033703 -1.068930 -0.091601 9 6 0 1.757550 2.155846 1.654906 10 1 0 2.441750 2.987058 1.430575 11 1 0 0.894267 2.415355 2.285685 12 6 0 2.216130 0.851644 1.611986 13 1 0 3.263717 0.648177 1.346389 14 1 0 1.722896 0.073959 2.213841 15 1 0 0.515637 -0.056656 0.237326 16 1 0 -0.162818 1.908852 0.285450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823187 0.000000 3 C 1.381570 2.420236 0.000000 4 H 2.151646 3.398493 1.101669 0.000000 5 C 2.419530 1.382352 1.397718 2.153456 0.000000 6 H 3.397537 2.151918 2.153682 2.449842 1.101669 7 H 3.911478 1.098823 3.408416 4.286090 2.153924 8 H 1.098837 3.911638 2.152818 2.476591 3.407498 9 C 2.895502 2.119972 3.047789 3.900593 2.712746 10 H 3.578570 2.400988 3.339660 4.006281 2.767863 11 H 3.560528 2.393232 3.875782 4.834148 3.402603 12 C 2.117520 2.898907 2.707702 3.431893 3.044328 13 H 2.404637 3.570171 2.756875 3.136130 3.322931 14 H 2.387437 3.574787 3.396579 4.150448 3.877924 15 H 1.100917 2.659354 2.166758 3.111760 2.756318 16 H 2.663688 1.100801 2.758379 3.844861 2.167263 6 7 8 9 10 6 H 0.000000 7 H 2.477340 0.000000 8 H 4.284677 4.991825 0.000000 9 C 3.437309 2.577240 3.677734 0.000000 10 H 3.147923 2.545090 4.351386 1.099712 0.000000 11 H 4.161234 2.606767 4.369215 1.100220 1.858160 12 C 3.892938 3.680865 2.573731 1.383142 2.154950 13 H 3.980898 4.339997 2.555231 2.153320 2.480541 14 H 4.831843 4.385034 2.591883 2.155891 3.101033 15 H 3.843330 3.714677 1.854027 2.906381 3.794464 16 H 3.111365 1.852292 3.719417 2.371546 3.042633 11 12 13 14 15 11 H 0.000000 12 C 2.155547 0.000000 13 H 3.101530 1.099718 0.000000 14 H 2.484738 1.100138 1.859120 0.000000 15 H 3.232642 2.367779 3.046105 2.319730 0.000000 16 H 2.318386 2.921777 3.802110 3.262123 2.079866 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 0.380147 -1.410626 -0.516687 2 6 0 0.387483 1.412546 -0.511257 3 6 0 1.252881 -0.702195 0.286553 4 1 0 1.838983 -1.231441 1.054704 5 6 0 1.255955 0.695515 0.290316 6 1 0 1.841169 1.218384 1.063495 7 1 0 0.277327 2.496779 -0.370839 8 1 0 0.265589 -2.495022 -0.381018 9 6 0 -1.456461 0.693155 0.248104 10 1 0 -1.304271 1.249155 1.184624 11 1 0 -1.999222 1.238050 -0.538651 12 6 0 -1.454628 -0.689958 0.256702 13 1 0 -1.293764 -1.231314 1.200331 14 1 0 -2.001649 -1.246607 -0.518679 15 1 0 0.085558 -1.034218 -1.508429 16 1 0 0.098016 1.045610 -1.507916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810897 3.8586181 2.4579787 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2281254931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.000890 0.000001 0.015826 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111664732138 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124959 -0.000356452 0.000486221 2 6 0.000184668 0.000031570 -0.000229867 3 6 -0.000033741 0.000643501 -0.000491809 4 1 0.000035173 0.000099465 -0.000039564 5 6 -0.000147690 -0.000018270 0.000374355 6 1 0.000042968 -0.000105479 -0.000097791 7 1 0.000096871 0.000016531 0.000014720 8 1 -0.000131705 -0.000067869 -0.000015008 9 6 -0.000212612 0.000022418 -0.000189316 10 1 -0.000029968 -0.000049224 -0.000008489 11 1 0.000049034 -0.000040523 0.000003990 12 6 -0.000030753 0.000257125 -0.000097836 13 1 -0.000023837 -0.000200344 0.000118273 14 1 0.000020997 0.000030135 0.000055242 15 1 0.000056347 -0.000384628 -0.000048907 16 1 -0.000000710 0.000122044 0.000165786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643501 RMS 0.000192263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756134 RMS 0.000153196 Search for a saddle point. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 19 20 21 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 --- -0.29383 0.00316 0.01006 0.01729 0.01789 Eigenvalues --- 0.01965 0.02329 0.02605 0.02734 0.03089 Eigenvalues --- 0.03771 0.03878 0.04314 0.04560 0.04846 Eigenvalues --- 0.05648 0.06444 0.07024 0.07454 0.08074 Eigenvalues --- 0.09495 0.10391 0.10471 0.10766 0.11709 Eigenvalues --- 0.13028 0.18581 0.28135 0.31210 0.31298 Eigenvalues --- 0.32192 0.32266 0.34239 0.35262 0.35917 Eigenvalues --- 0.37342 0.40162 0.41557 0.47443 0.49724 Eigenvalues --- 0.55939 0.66401 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 0.44109 0.43439 0.30105 0.27111 -0.25035 R8 D4 D9 D6 R4 1 0.19769 -0.17814 0.17636 -0.17406 -0.17363 RFO step: Lambda0=2.492943293D-07 Lambda=-1.01205402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00366546 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00076 0.00000 0.00094 0.00094 2.61173 R2 2.07650 0.00000 0.00000 0.00005 0.00005 2.07655 R3 2.08043 0.00000 0.00000 -0.00030 -0.00030 2.08013 R4 2.61227 -0.00021 0.00000 -0.00078 -0.00079 2.61148 R5 2.07647 0.00000 0.00000 0.00007 0.00007 2.07655 R6 2.08021 0.00012 0.00000 -0.00008 -0.00008 2.08013 R7 2.08185 0.00003 0.00000 0.00004 0.00004 2.08189 R8 2.64131 -0.00008 0.00000 -0.00023 -0.00023 2.64107 R9 2.08185 0.00000 0.00000 0.00016 0.00016 2.08201 R10 2.07816 -0.00005 0.00000 -0.00016 -0.00016 2.07800 R11 2.07911 -0.00005 0.00000 0.00000 0.00000 2.07911 R12 2.61376 0.00007 0.00000 -0.00065 -0.00065 2.61311 R13 4.48157 -0.00023 0.00000 0.00047 0.00047 4.48205 R14 2.07817 -0.00001 0.00000 -0.00010 -0.00010 2.07806 R15 2.07896 0.00000 0.00000 0.00021 0.00021 2.07917 R16 4.47445 0.00003 0.00000 0.00519 0.00519 4.47964 A1 2.09452 0.00022 0.00000 0.00059 0.00059 2.09511 A2 2.11467 -0.00017 0.00000 0.00056 0.00057 2.11524 A3 2.00505 -0.00008 0.00000 -0.00245 -0.00245 2.00260 A4 2.09520 -0.00004 0.00000 -0.00055 -0.00055 2.09465 A5 2.11450 -0.00001 0.00000 0.00130 0.00130 2.11579 A6 2.00231 0.00004 0.00000 0.00015 0.00015 2.00246 A7 2.08877 0.00000 0.00000 0.00112 0.00111 2.08988 A8 2.11265 0.00022 0.00000 0.00028 0.00028 2.11293 A9 2.06844 -0.00023 0.00000 -0.00151 -0.00152 2.06692 A10 2.11269 0.00032 0.00000 0.00097 0.00097 2.11365 A11 2.08807 0.00000 0.00000 0.00048 0.00048 2.08855 A12 2.06880 -0.00032 0.00000 -0.00119 -0.00119 2.06760 A13 2.01180 0.00004 0.00000 -0.00010 -0.00010 2.01170 A14 2.09451 -0.00011 0.00000 0.00102 0.00102 2.09553 A15 2.05412 -0.00010 0.00000 -0.00011 -0.00010 2.05402 A16 2.09480 0.00004 0.00000 -0.00024 -0.00024 2.09456 A17 1.28727 -0.00010 0.00000 -0.00049 -0.00049 1.28678 A18 1.72374 0.00027 0.00000 -0.00119 -0.00120 1.72254 A19 2.09184 0.00000 0.00000 0.00290 0.00290 2.09474 A20 2.09547 0.00006 0.00000 -0.00083 -0.00083 2.09464 A21 1.71289 0.00023 0.00000 0.00337 0.00336 1.71626 A22 2.01354 -0.00009 0.00000 -0.00162 -0.00163 2.01192 A23 2.06343 -0.00016 0.00000 -0.00435 -0.00435 2.05908 A24 1.29164 -0.00004 0.00000 -0.00141 -0.00141 1.29023 A25 1.10651 0.00007 0.00000 -0.00061 -0.00061 1.10590 A26 1.10571 0.00004 0.00000 -0.00037 -0.00037 1.10534 D1 0.01079 -0.00003 0.00000 -0.00254 -0.00254 0.00825 D2 -2.95349 0.00007 0.00000 -0.00160 -0.00160 -2.95508 D3 -2.72053 0.00007 0.00000 0.00170 0.00170 -2.71883 D4 0.59838 0.00018 0.00000 0.00264 0.00264 0.60102 D5 -1.74769 0.00023 0.00000 -0.00065 -0.00065 -1.74833 D6 1.78450 0.00026 0.00000 0.00275 0.00275 1.78725 D7 2.95402 -0.00012 0.00000 -0.00181 -0.00181 2.95221 D8 -0.00833 -0.00008 0.00000 -0.00333 -0.00333 -0.01165 D9 -0.60476 -0.00011 0.00000 0.00072 0.00072 -0.60404 D10 2.71608 -0.00007 0.00000 -0.00080 -0.00080 2.71529 D11 1.75136 -0.00007 0.00000 -0.00103 -0.00103 1.75034 D12 -1.78667 -0.00008 0.00000 0.00120 0.00120 -1.78547 D13 -0.00199 -0.00005 0.00000 0.00078 0.00078 -0.00121 D14 2.96229 -0.00006 0.00000 0.00244 0.00244 2.96473 D15 -2.96828 0.00003 0.00000 0.00145 0.00145 -2.96684 D16 -0.00401 0.00002 0.00000 0.00311 0.00311 -0.00089 D17 -0.00742 0.00001 0.00000 0.00403 0.00403 -0.00339 D18 2.68993 -0.00006 0.00000 0.00475 0.00476 2.69468 D19 -2.26360 0.00002 0.00000 0.00501 0.00501 -2.25860 D20 -2.70500 0.00007 0.00000 0.00229 0.00229 -2.70270 D21 -0.00764 -0.00001 0.00000 0.00302 0.00302 -0.00463 D22 1.32201 0.00008 0.00000 0.00327 0.00327 1.32528 D23 2.24752 0.00004 0.00000 0.00353 0.00353 2.25105 D24 -1.33832 -0.00004 0.00000 0.00426 0.00426 -1.33406 D25 -0.00866 0.00004 0.00000 0.00451 0.00451 -0.00415 D26 0.24625 0.00007 0.00000 -0.00295 -0.00294 0.24331 D27 2.17375 0.00008 0.00000 -0.00327 -0.00326 2.17049 D28 -2.03525 0.00006 0.00000 -0.00323 -0.00322 -2.03847 D29 2.05402 -0.00020 0.00000 -0.00562 -0.00563 2.04840 D30 -0.22108 -0.00029 0.00000 -0.00938 -0.00937 -0.23046 D31 -2.15154 -0.00019 0.00000 -0.00733 -0.00734 -2.15888 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.011388 0.001800 NO RMS Displacement 0.003664 0.001200 NO Predicted change in Energy=-4.939462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543207 -0.090015 -0.161973 2 6 0 0.624734 2.579985 -0.085886 3 6 0 1.979628 0.841094 -1.085383 4 1 0 2.817065 0.593655 -1.757091 5 6 0 1.525534 2.162307 -1.047058 6 1 0 2.022315 2.907151 -1.689146 7 1 0 0.415153 3.650997 0.042584 8 1 0 2.035709 -1.069974 -0.093990 9 6 0 1.759634 2.157082 1.653844 10 1 0 2.444556 2.986575 1.425797 11 1 0 0.897343 2.420043 2.284550 12 6 0 2.214710 0.851928 1.613743 13 1 0 3.261595 0.642151 1.350524 14 1 0 1.717371 0.076921 2.215875 15 1 0 0.516805 -0.061762 0.234728 16 1 0 -0.163301 1.908433 0.287860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824585 0.000000 3 C 1.382069 2.420428 0.000000 4 H 2.152794 3.397756 1.101689 0.000000 5 C 2.420050 1.381936 1.397596 2.152410 0.000000 6 H 3.397765 2.151909 2.152892 2.447143 1.101753 7 H 3.912738 1.098861 3.408144 4.284314 2.153245 8 H 1.098864 3.913198 2.153646 2.478726 3.408264 9 C 2.897149 2.119789 3.046898 3.898326 2.711034 10 H 3.577547 2.400469 3.335456 3.999450 2.763880 11 H 3.564127 2.391414 3.875677 4.832793 3.400098 12 C 2.119277 2.898783 2.709366 3.433957 3.044983 13 H 2.403450 3.573726 2.759830 3.139623 3.327640 14 H 2.390054 3.571735 3.398683 4.154612 3.877160 15 H 1.100760 2.663319 2.167417 3.112573 2.758078 16 H 2.666142 1.100758 2.759919 3.846173 2.167631 6 7 8 9 10 6 H 0.000000 7 H 2.476926 0.000000 8 H 4.285117 4.993238 0.000000 9 C 3.436159 2.575960 3.680358 0.000000 10 H 3.144433 2.544250 4.351149 1.099629 0.000000 11 H 4.158496 2.602723 4.374192 1.100219 1.858032 12 C 3.894872 3.679909 2.577227 1.382798 2.155196 13 H 3.988187 4.343512 2.553584 2.154741 2.483857 14 H 4.832430 4.380980 2.598496 2.155164 3.101469 15 H 3.844775 3.719117 1.852463 2.912350 3.798319 16 H 3.111737 1.852377 3.721877 2.371796 3.042731 11 12 13 14 15 11 H 0.000000 12 C 2.155092 0.000000 13 H 3.102095 1.099664 0.000000 14 H 2.483422 1.100247 1.858210 0.000000 15 H 3.241286 2.370526 3.045385 2.320675 0.000000 16 H 2.318077 2.920463 3.802978 3.257085 2.084954 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 0.383547 -1.411662 -0.515207 2 6 0 0.384615 1.412922 -0.512691 3 6 0 1.254232 -0.699341 0.287676 4 1 0 1.841001 -1.224551 1.058114 5 6 0 1.254050 0.698254 0.289233 6 1 0 1.839810 1.222590 1.061124 7 1 0 0.271844 2.496847 -0.371676 8 1 0 0.272329 -2.496386 -0.379171 9 6 0 -1.456693 0.691007 0.250153 10 1 0 -1.302014 1.245350 1.187149 11 1 0 -2.000282 1.237863 -0.534667 12 6 0 -1.454925 -0.691781 0.254941 13 1 0 -1.295576 -1.238484 1.195677 14 1 0 -2.000712 -1.245534 -0.523532 15 1 0 0.090310 -1.039517 -1.508782 16 1 0 0.094330 1.045433 -1.508861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788877 3.8583002 2.4571934 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2174801154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000055 -0.000868 Ang= 0.10 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(RAM1) = 0.111659058049 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240971 -0.000066610 -0.000318831 2 6 0.000018259 0.000228783 -0.000176547 3 6 -0.000190980 -0.000072139 0.000117877 4 1 0.000014063 -0.000067922 0.000027415 5 6 -0.000156085 0.000042615 0.000018772 6 1 0.000050026 -0.000030092 0.000006400 7 1 -0.000001756 0.000023627 -0.000021361 8 1 0.000063595 0.000053901 0.000022804 9 6 -0.000132232 0.000025307 -0.000045266 10 1 0.000065016 -0.000052913 0.000033462 11 1 0.000037584 -0.000027925 0.000050856 12 6 -0.000063081 -0.000046809 0.000034269 13 1 -0.000014721 0.000012530 0.000045344 14 1 -0.000011769 0.000024461 -0.000019842 15 1 0.000030039 -0.000100933 0.000088978 16 1 0.000051070 0.000054119 0.000135671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318831 RMS 0.000095149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383274 RMS 0.000112676 Search for a saddle point. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 19 20 21 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 --- -0.29369 0.00022 0.01198 0.01545 0.01787 Eigenvalues --- 0.01955 0.02401 0.02422 0.02737 0.03082 Eigenvalues --- 0.03772 0.03885 0.04341 0.04522 0.04843 Eigenvalues --- 0.05813 0.06451 0.07083 0.07504 0.08172 Eigenvalues --- 0.09492 0.10415 0.10470 0.10756 0.11755 Eigenvalues --- 0.13102 0.18623 0.27736 0.31211 0.31298 Eigenvalues --- 0.32175 0.32270 0.34245 0.34974 0.35896 Eigenvalues --- 0.37355 0.40157 0.41566 0.47581 0.49827 Eigenvalues --- 0.56376 0.65928 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 -0.43515 -0.43467 -0.31428 -0.27327 0.25135 R8 R4 D9 R1 D4 1 -0.19780 0.17384 -0.17335 0.17171 0.16871 RFO step: Lambda0=3.762679659D-07 Lambda=-6.60285036D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08099917 RMS(Int)= 0.00330328 Iteration 2 RMS(Cart)= 0.00405387 RMS(Int)= 0.00082035 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00082032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 -0.00013 0.00000 -0.00868 -0.00852 2.60322 R2 2.07655 -0.00002 0.00000 0.00061 0.00061 2.07716 R3 2.08013 0.00011 0.00000 0.00255 0.00252 2.08265 R4 2.61148 0.00002 0.00000 0.00768 0.00780 2.61929 R5 2.07655 0.00002 0.00000 -0.00055 -0.00055 2.07600 R6 2.08013 0.00007 0.00000 -0.00050 -0.00064 2.07949 R7 2.08189 0.00001 0.00000 0.00193 0.00193 2.08382 R8 2.64107 0.00022 0.00000 0.00265 0.00292 2.64399 R9 2.08201 0.00000 0.00000 -0.00126 -0.00126 2.08076 R10 2.07800 -0.00001 0.00000 0.00122 0.00122 2.07921 R11 2.07911 -0.00001 0.00000 -0.00049 -0.00049 2.07862 R12 2.61311 0.00005 0.00000 0.00062 0.00035 2.61345 R13 4.48205 0.00000 0.00000 -0.00640 -0.00637 4.47568 R14 2.07806 -0.00003 0.00000 -0.00066 -0.00066 2.07740 R15 2.07917 -0.00002 0.00000 -0.00024 -0.00024 2.07893 R16 4.47964 -0.00003 0.00000 -0.00242 -0.00253 4.47711 A1 2.09511 0.00003 0.00000 -0.00718 -0.00672 2.08839 A2 2.11524 -0.00016 0.00000 0.00296 0.00251 2.11774 A3 2.00260 0.00011 0.00000 0.00066 0.00068 2.00328 A4 2.09465 0.00006 0.00000 0.00343 0.00406 2.09870 A5 2.11579 -0.00014 0.00000 -0.01291 -0.01382 2.10198 A6 2.00246 0.00007 0.00000 0.00839 0.00866 2.01113 A7 2.08988 -0.00022 0.00000 -0.04508 -0.04472 2.04516 A8 2.11293 0.00031 0.00000 0.01327 0.01249 2.12542 A9 2.06692 -0.00009 0.00000 0.03291 0.03325 2.10017 A10 2.11365 0.00022 0.00000 -0.00573 -0.00660 2.10706 A11 2.08855 -0.00006 0.00000 0.01792 0.01835 2.10690 A12 2.06760 -0.00016 0.00000 -0.01101 -0.01066 2.05695 A13 2.01170 0.00006 0.00000 0.00955 0.00827 2.01997 A14 2.09553 -0.00017 0.00000 -0.01860 -0.01817 2.07736 A15 2.05402 0.00000 0.00000 0.05993 0.05959 2.11361 A16 2.09456 0.00008 0.00000 0.00455 0.00555 2.10011 A17 1.28678 -0.00003 0.00000 0.04057 0.04142 1.32821 A18 1.72254 0.00016 0.00000 -0.07371 -0.07545 1.64709 A19 2.09474 -0.00014 0.00000 0.00628 0.00660 2.10134 A20 2.09464 0.00011 0.00000 -0.00445 -0.00327 2.09137 A21 1.71626 0.00022 0.00000 0.08411 0.08203 1.79828 A22 2.01192 0.00002 0.00000 0.00014 -0.00111 2.01080 A23 2.05908 -0.00007 0.00000 -0.05486 -0.05474 2.00434 A24 1.29023 -0.00008 0.00000 -0.04850 -0.04727 1.24296 A25 1.10590 0.00029 0.00000 -0.00523 -0.00529 1.10061 A26 1.10534 0.00038 0.00000 0.00341 0.00396 1.10930 D1 0.00825 0.00004 0.00000 0.03569 0.03585 0.04410 D2 -2.95508 0.00007 0.00000 0.02522 0.02596 -2.92912 D3 -2.71883 0.00005 0.00000 0.04560 0.04552 -2.67331 D4 0.60102 0.00008 0.00000 0.03513 0.03563 0.63665 D5 -1.74833 -0.00001 0.00000 -0.02811 -0.02678 -1.77512 D6 1.78725 0.00001 0.00000 -0.01690 -0.01587 1.77138 D7 2.95221 -0.00004 0.00000 0.00148 0.00100 2.95321 D8 -0.01165 0.00002 0.00000 -0.00516 -0.00536 -0.01702 D9 -0.60404 -0.00004 0.00000 0.00041 -0.00004 -0.60407 D10 2.71529 0.00002 0.00000 -0.00623 -0.00640 2.70889 D11 1.75034 -0.00008 0.00000 -0.00779 -0.00878 1.74156 D12 -1.78547 -0.00008 0.00000 -0.00959 -0.01046 -1.79593 D13 -0.00121 0.00003 0.00000 0.04119 0.04124 0.04002 D14 2.96473 -0.00002 0.00000 0.05062 0.05030 3.01503 D15 -2.96684 0.00007 0.00000 0.03861 0.03885 -2.92798 D16 -0.00089 0.00002 0.00000 0.04804 0.04791 0.04702 D17 -0.00339 -0.00001 0.00000 0.08805 0.08795 0.08456 D18 2.69468 -0.00005 0.00000 0.09314 0.09340 2.78808 D19 -2.25860 -0.00001 0.00000 0.08410 0.08341 -2.17519 D20 -2.70270 0.00007 0.00000 0.09726 0.09691 -2.60579 D21 -0.00463 0.00003 0.00000 0.10236 0.10236 0.09773 D22 1.32528 0.00006 0.00000 0.09332 0.09237 1.41765 D23 2.25105 0.00002 0.00000 0.09140 0.09214 2.34319 D24 -1.33406 -0.00002 0.00000 0.09650 0.09759 -1.23647 D25 -0.00415 0.00001 0.00000 0.08746 0.08760 0.08345 D26 0.24331 0.00006 0.00000 -0.14713 -0.14879 0.09452 D27 2.17049 0.00011 0.00000 -0.12495 -0.12280 2.04769 D28 -2.03847 0.00016 0.00000 -0.10130 -0.09942 -2.13789 D29 2.04840 -0.00017 0.00000 -0.10949 -0.11097 1.93742 D30 -0.23046 -0.00012 0.00000 -0.15152 -0.14999 -0.38045 D31 -2.15888 -0.00012 0.00000 -0.13539 -0.13751 -2.29639 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.296092 0.001800 NO RMS Displacement 0.080771 0.001200 NO Predicted change in Energy=-2.922431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584255 -0.084276 -0.179582 2 6 0 0.603728 2.571328 -0.063067 3 6 0 1.989293 0.870326 -1.086421 4 1 0 2.839506 0.615012 -1.740575 5 6 0 1.492912 2.177971 -1.050895 6 1 0 1.948134 2.919558 -1.725592 7 1 0 0.355656 3.633576 0.067111 8 1 0 2.134047 -1.033303 -0.106858 9 6 0 1.803712 2.179588 1.641592 10 1 0 2.557584 2.932931 1.368187 11 1 0 0.988012 2.533320 2.289214 12 6 0 2.156525 0.842416 1.630258 13 1 0 3.195011 0.542812 1.429577 14 1 0 1.560686 0.114447 2.200612 15 1 0 0.545383 -0.123073 0.186271 16 1 0 -0.142387 1.863941 0.329147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833239 0.000000 3 C 1.377562 2.420837 0.000000 4 H 2.121640 3.411731 1.102708 0.000000 5 C 2.425962 1.386066 1.399140 2.175274 0.000000 6 H 3.397878 2.166259 2.146995 2.470971 1.101088 7 H 3.923358 1.098570 3.411005 4.306851 2.159183 8 H 1.099187 3.916269 2.145763 2.425623 3.408011 9 C 2.913746 2.121151 3.031610 3.867793 2.710366 10 H 3.527959 2.448836 3.256131 3.888011 2.748717 11 H 3.647228 2.383767 3.893973 4.831887 3.396693 12 C 2.112291 2.875355 2.721964 3.446837 3.068007 13 H 2.361603 3.613532 2.809139 3.190840 3.423978 14 H 2.388591 3.475094 3.399947 4.173595 3.851625 15 H 1.102093 2.706543 2.165978 3.085531 2.779063 16 H 2.652480 1.100417 2.745025 3.838653 2.162714 6 7 8 9 10 6 H 0.000000 7 H 2.501918 0.000000 8 H 4.275509 4.997269 0.000000 9 C 3.450556 2.586491 3.672719 0.000000 10 H 3.153264 2.651828 4.252782 1.100272 0.000000 11 H 4.146044 2.558941 4.446949 1.099958 1.863206 12 C 3.952173 3.671121 2.556638 1.382980 2.144710 13 H 4.142308 4.412603 2.443443 2.158634 2.474419 14 H 4.840851 4.288145 2.640169 2.153224 3.103319 15 H 3.857530 3.763324 1.854265 3.000600 3.845131 16 H 3.115535 1.856964 3.710293 2.368427 3.084183 11 12 13 14 15 11 H 0.000000 12 C 2.158426 0.000000 13 H 3.093856 1.099313 0.000000 14 H 2.487318 1.100121 1.857151 0.000000 15 H 3.416828 2.369186 3.001623 2.268220 0.000000 16 H 2.359604 2.832208 3.754271 3.076291 2.107526 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 0.395059 -1.424597 -0.480391 2 6 0 0.364820 1.408013 -0.531889 3 6 0 1.254364 -0.683776 0.300927 4 1 0 1.823294 -1.224191 1.075674 5 6 0 1.262540 0.714875 0.264878 6 1 0 1.886721 1.244838 1.001039 7 1 0 0.255470 2.495885 -0.424967 8 1 0 0.272573 -2.499408 -0.285477 9 6 0 -1.447416 0.691368 0.305670 10 1 0 -1.251826 1.145390 1.288628 11 1 0 -2.013590 1.313058 -0.403453 12 6 0 -1.465531 -0.687049 0.194883 13 1 0 -1.366127 -1.318342 1.089353 14 1 0 -1.972183 -1.160747 -0.659038 15 1 0 0.132596 -1.107698 -1.502789 16 1 0 0.050057 0.998212 -1.503436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788150 3.8568241 2.4496428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1821000455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000191 -0.000664 -0.000818 Ang= 0.12 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(RAM1) = 0.112451790277 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 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 -0.004559009 -0.003254170 0.005538372 2 6 0.004257432 -0.001425540 -0.002506659 3 6 0.001090904 0.002885518 -0.003317778 4 1 -0.000073822 0.004496254 -0.001768718 5 6 0.000702353 -0.003559968 0.001323184 6 1 -0.000333351 0.001272264 0.001274952 7 1 0.000296308 -0.000341782 -0.000085102 8 1 -0.000694224 -0.000797687 -0.000195139 9 6 -0.000026954 0.000186810 -0.002033104 10 1 -0.001364102 0.000915389 0.000193465 11 1 -0.000301352 0.000009643 -0.000813797 12 6 -0.000259329 -0.002091465 -0.000079100 13 1 0.000666466 0.000706796 0.000206485 14 1 0.000520806 0.000172876 0.001454639 15 1 0.000750286 0.000292459 0.000145198 16 1 -0.000672411 0.000532603 0.000663103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538372 RMS 0.001878379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007478174 RMS 0.001690220 Search for a saddle point. Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 17 20 21 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 --- -0.28978 0.00160 0.01245 0.01466 0.01869 Eigenvalues --- 0.02142 0.02351 0.02396 0.02586 0.02925 Eigenvalues --- 0.03751 0.03960 0.04378 0.04536 0.04788 Eigenvalues --- 0.06456 0.06773 0.07387 0.07856 0.08845 Eigenvalues --- 0.09490 0.10396 0.10570 0.10793 0.11556 Eigenvalues --- 0.13285 0.18821 0.27197 0.31205 0.31297 Eigenvalues --- 0.32134 0.32270 0.34264 0.34724 0.35983 Eigenvalues --- 0.37279 0.40209 0.41545 0.47639 0.50544 Eigenvalues --- 0.55795 0.65812 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.44795 -0.42184 -0.30599 -0.26953 0.25246 R8 R1 D9 D4 D6 1 -0.20323 0.18256 -0.17719 0.17549 0.16624 RFO step: Lambda0=5.512047049D-05 Lambda=-1.49777973D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04340415 RMS(Int)= 0.00091915 Iteration 2 RMS(Cart)= 0.00115159 RMS(Int)= 0.00027797 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00027797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60322 0.00748 0.00000 0.01011 0.01011 2.61332 R2 2.07716 0.00033 0.00000 -0.00053 -0.00053 2.07664 R3 2.08265 -0.00146 0.00000 -0.00350 -0.00350 2.07915 R4 2.61929 -0.00420 0.00000 -0.01148 -0.01145 2.60784 R5 2.07600 -0.00041 0.00000 0.00039 0.00039 2.07639 R6 2.07949 0.00111 0.00000 0.00298 0.00296 2.08245 R7 2.08382 -0.00005 0.00000 -0.00175 -0.00175 2.08207 R8 2.64399 -0.00436 0.00000 -0.00449 -0.00446 2.63953 R9 2.08076 -0.00006 0.00000 0.00135 0.00135 2.08210 R10 2.07921 -0.00036 0.00000 -0.00102 -0.00102 2.07820 R11 2.07862 -0.00025 0.00000 0.00006 0.00006 2.07868 R12 2.61345 0.00122 0.00000 -0.00145 -0.00149 2.61197 R13 4.47568 -0.00228 0.00000 0.00852 0.00856 4.48424 R14 2.07740 0.00040 0.00000 0.00090 0.00090 2.07830 R15 2.07893 0.00036 0.00000 -0.00005 -0.00005 2.07888 R16 4.47711 0.00094 0.00000 -0.00878 -0.00883 4.46829 A1 2.08839 0.00047 0.00000 0.00425 0.00435 2.09274 A2 2.11774 0.00093 0.00000 0.00310 0.00277 2.12052 A3 2.00328 -0.00105 0.00000 0.00105 0.00105 2.00434 A4 2.09870 -0.00089 0.00000 -0.00262 -0.00245 2.09625 A5 2.10198 0.00110 0.00000 0.00882 0.00849 2.11046 A6 2.01113 -0.00034 0.00000 -0.00905 -0.00892 2.00221 A7 2.04516 0.00562 0.00000 0.05147 0.05164 2.09680 A8 2.12542 -0.00165 0.00000 -0.00978 -0.01013 2.11529 A9 2.10017 -0.00407 0.00000 -0.04204 -0.04186 2.05831 A10 2.10706 0.00079 0.00000 0.00771 0.00739 2.11445 A11 2.10690 -0.00194 0.00000 -0.02536 -0.02520 2.08169 A12 2.05695 0.00118 0.00000 0.01684 0.01699 2.07394 A13 2.01997 -0.00068 0.00000 -0.00789 -0.00836 2.01161 A14 2.07736 0.00128 0.00000 0.01277 0.01293 2.09029 A15 2.11361 -0.00136 0.00000 -0.04048 -0.04083 2.07277 A16 2.10011 -0.00042 0.00000 -0.00239 -0.00208 2.09803 A17 1.32821 -0.00072 0.00000 -0.02107 -0.02096 1.30725 A18 1.64709 0.00114 0.00000 0.04722 0.04700 1.69409 A19 2.10134 -0.00031 0.00000 -0.00800 -0.00793 2.09341 A20 2.09137 -0.00010 0.00000 0.00155 0.00200 2.09338 A21 1.79828 -0.00216 0.00000 -0.05071 -0.05106 1.74722 A22 2.01080 0.00022 0.00000 0.00398 0.00349 2.01429 A23 2.00434 0.00161 0.00000 0.03718 0.03693 2.04127 A24 1.24296 0.00143 0.00000 0.03005 0.03033 1.27329 A25 1.10061 -0.00065 0.00000 0.02085 0.02065 1.12126 A26 1.10930 -0.00323 0.00000 -0.01290 -0.01276 1.09654 D1 0.04410 -0.00079 0.00000 -0.01774 -0.01772 0.02638 D2 -2.92912 0.00024 0.00000 -0.01157 -0.01139 -2.94051 D3 -2.67331 -0.00152 0.00000 -0.04098 -0.04108 -2.71439 D4 0.63665 -0.00049 0.00000 -0.03481 -0.03475 0.60190 D5 -1.77512 0.00177 0.00000 0.02457 0.02491 -1.75021 D6 1.77138 0.00076 0.00000 0.00169 0.00192 1.77330 D7 2.95321 0.00023 0.00000 0.00721 0.00720 2.96041 D8 -0.01702 -0.00010 0.00000 0.01118 0.01114 -0.00587 D9 -0.60407 -0.00022 0.00000 -0.00282 -0.00284 -0.60691 D10 2.70889 -0.00055 0.00000 0.00115 0.00110 2.70999 D11 1.74156 0.00112 0.00000 0.00944 0.00931 1.75087 D12 -1.79593 0.00055 0.00000 0.00108 0.00097 -1.79496 D13 0.04002 -0.00118 0.00000 -0.02785 -0.02781 0.01222 D14 3.01503 -0.00116 0.00000 -0.03574 -0.03577 2.97926 D15 -2.92798 -0.00104 0.00000 -0.03044 -0.03042 -2.95841 D16 0.04702 -0.00102 0.00000 -0.03832 -0.03839 0.00863 D17 0.08456 0.00006 0.00000 -0.03565 -0.03569 0.04886 D18 2.78808 -0.00038 0.00000 -0.04108 -0.04112 2.74696 D19 -2.17519 0.00011 0.00000 -0.03319 -0.03357 -2.20875 D20 -2.60579 -0.00022 0.00000 -0.03989 -0.03987 -2.64567 D21 0.09773 -0.00065 0.00000 -0.04532 -0.04530 0.05243 D22 1.41765 -0.00017 0.00000 -0.03743 -0.03775 1.37990 D23 2.34319 -0.00007 0.00000 -0.04313 -0.04275 2.30044 D24 -1.23647 -0.00051 0.00000 -0.04857 -0.04817 -1.28464 D25 0.08345 -0.00002 0.00000 -0.04068 -0.04062 0.04283 D26 0.09452 0.00082 0.00000 0.07438 0.07362 0.16814 D27 2.04769 -0.00034 0.00000 0.05454 0.05526 2.10295 D28 -2.13789 -0.00101 0.00000 0.04182 0.04248 -2.09541 D29 1.93742 -0.00070 0.00000 0.04823 0.04780 1.98522 D30 -0.38045 0.00034 0.00000 0.07406 0.07474 -0.30571 D31 -2.29639 -0.00012 0.00000 0.06575 0.06488 -2.23150 Item Value Threshold Converged? Maximum Force 0.007478 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.149411 0.001800 NO RMS Displacement 0.043469 0.001200 NO Predicted change in Energy=-7.671191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559823 -0.093924 -0.175446 2 6 0 0.618888 2.569964 -0.074938 3 6 0 1.984716 0.851731 -1.090676 4 1 0 2.823971 0.627654 -1.768439 5 6 0 1.513877 2.165953 -1.044573 6 1 0 1.989073 2.923419 -1.688312 7 1 0 0.390047 3.636920 0.053691 8 1 0 2.076509 -1.061396 -0.107373 9 6 0 1.780503 2.165398 1.640835 10 1 0 2.495564 2.958244 1.377214 11 1 0 0.942299 2.482453 2.278699 12 6 0 2.186777 0.844290 1.632087 13 1 0 3.233639 0.593379 1.407003 14 1 0 1.639751 0.097664 2.226662 15 1 0 0.533911 -0.088865 0.222054 16 1 0 -0.157288 1.883688 0.300489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826970 0.000000 3 C 1.382911 2.418581 0.000000 4 H 2.157863 3.391593 1.101781 0.000000 5 C 2.421681 1.380008 1.396780 2.146321 0.000000 6 H 3.402555 2.146000 2.156172 2.444180 1.101801 7 H 3.916641 1.098776 3.407319 4.277829 2.152422 8 H 1.098909 3.913117 2.152990 2.484095 3.407445 9 C 2.907252 2.111137 3.037857 3.882864 2.698612 10 H 3.549943 2.404458 3.284637 3.928693 2.730656 11 H 3.611355 2.377364 3.885688 4.833249 3.386888 12 C 2.130843 2.889664 2.730260 3.466486 3.060081 13 H 2.403787 3.597215 2.804453 3.201943 3.382424 14 H 2.411062 3.528710 3.419408 4.200488 3.872292 15 H 1.100239 2.676714 2.170902 3.117665 2.765662 16 H 2.661942 1.101984 2.754715 3.840050 2.163714 6 7 8 9 10 6 H 0.000000 7 H 2.469927 0.000000 8 H 4.287863 4.994424 0.000000 9 C 3.420719 2.572503 3.681854 0.000000 10 H 3.107281 2.577890 4.305475 1.099734 0.000000 11 H 4.126423 2.566795 4.420253 1.099991 1.857872 12 C 3.922616 3.676732 2.582541 1.382194 2.151537 13 H 4.069276 4.379567 2.523998 2.153491 2.477545 14 H 4.840862 4.337038 2.642328 2.153724 3.104335 15 H 3.852383 3.732362 1.853091 2.940856 3.803597 16 H 3.105356 1.853188 3.718833 2.372956 3.058043 11 12 13 14 15 11 H 0.000000 12 C 2.156481 0.000000 13 H 3.094946 1.099790 0.000000 14 H 2.485229 1.100094 1.859584 0.000000 15 H 3.317868 2.364516 3.026234 2.296983 0.000000 16 H 2.341137 2.889314 3.793106 3.182667 2.091620 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 0.390610 -1.422943 -0.498474 2 6 0 0.377327 1.403878 -0.524317 3 6 0 1.257488 -0.694433 0.295403 4 1 0 1.849849 -1.199134 1.075344 5 6 0 1.255053 0.702220 0.276742 6 1 0 1.847223 1.244644 1.031113 7 1 0 0.269494 2.490678 -0.403707 8 1 0 0.274146 -2.503262 -0.334315 9 6 0 -1.443551 0.695736 0.275583 10 1 0 -1.253338 1.205129 1.231488 11 1 0 -1.996515 1.286793 -0.469308 12 6 0 -1.471919 -0.685339 0.227762 13 1 0 -1.350414 -1.269230 1.151800 14 1 0 -2.008119 -1.195667 -0.586033 15 1 0 0.096005 -1.073091 -1.499143 16 1 0 0.081632 1.018431 -1.513440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3827093 3.8514052 2.4525687 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1939394797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001199 0.000181 0.001653 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111792536089 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001848492 0.001146717 -0.000752871 2 6 -0.003013781 -0.000036482 0.001181031 3 6 -0.000413294 -0.001469129 0.000785128 4 1 0.000107032 -0.000963424 0.000453194 5 6 0.000576817 0.000840131 -0.001365842 6 1 0.000728918 -0.000499839 -0.000274035 7 1 0.000162611 0.000128464 0.000188742 8 1 -0.000294144 -0.000063077 -0.000172857 9 6 0.000072977 0.000519939 0.000315665 10 1 0.000158011 0.000314433 0.000499744 11 1 -0.000435259 -0.000175046 -0.000118026 12 6 0.000439766 -0.000046826 -0.000133705 13 1 -0.000442202 -0.000334681 -0.000604696 14 1 0.000281637 -0.000079208 -0.000098062 15 1 -0.000178831 0.000128456 -0.000363899 16 1 0.000401250 0.000589573 0.000460488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013781 RMS 0.000745737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002988992 RMS 0.000598969 Search for a saddle point. Step number 26 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 15 17 20 21 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 --- -0.28891 -0.00152 0.01204 0.01411 0.01893 Eigenvalues --- 0.02057 0.02290 0.02495 0.02677 0.03095 Eigenvalues --- 0.03767 0.03953 0.04342 0.04541 0.04879 Eigenvalues --- 0.06428 0.06964 0.07417 0.07968 0.09483 Eigenvalues --- 0.09802 0.10423 0.10679 0.10886 0.11552 Eigenvalues --- 0.13356 0.18948 0.26934 0.31210 0.31297 Eigenvalues --- 0.32125 0.32278 0.34292 0.34590 0.36024 Eigenvalues --- 0.37330 0.40223 0.41587 0.47944 0.50943 Eigenvalues --- 0.56811 0.65918 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.44280 -0.43386 -0.29057 -0.27032 0.25290 R8 D4 D9 R1 D6 1 -0.20240 0.18402 -0.17915 0.17816 0.17303 RFO step: Lambda0=7.836226742D-08 Lambda=-2.10285936D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12871025 RMS(Int)= 0.00950006 Iteration 2 RMS(Cart)= 0.01243282 RMS(Int)= 0.00194625 Iteration 3 RMS(Cart)= 0.00009753 RMS(Int)= 0.00194456 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00194456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00234 0.00000 -0.01793 -0.01759 2.59574 R2 2.07664 -0.00009 0.00000 -0.00218 -0.00218 2.07446 R3 2.07915 0.00013 0.00000 0.00160 0.00100 2.08015 R4 2.60784 0.00299 0.00000 0.02209 0.02302 2.63086 R5 2.07639 0.00011 0.00000 0.00228 0.00228 2.07866 R6 2.08245 -0.00066 0.00000 -0.00861 -0.00890 2.07355 R7 2.08207 0.00000 0.00000 -0.00048 -0.00048 2.08159 R8 2.63953 0.00128 0.00000 0.00914 0.01037 2.64990 R9 2.08210 0.00013 0.00000 0.00022 0.00022 2.08232 R10 2.07820 0.00021 0.00000 0.00281 0.00281 2.08100 R11 2.07868 0.00021 0.00000 0.00210 0.00210 2.08078 R12 2.61197 0.00075 0.00000 0.00387 0.00262 2.61459 R13 4.48424 0.00031 0.00000 0.06747 0.06759 4.55183 R14 2.07830 -0.00022 0.00000 -0.00322 -0.00322 2.07509 R15 2.07888 -0.00014 0.00000 -0.00134 -0.00134 2.07754 R16 4.46829 -0.00024 0.00000 -0.09270 -0.09316 4.37513 A1 2.09274 0.00002 0.00000 0.01437 0.01581 2.10855 A2 2.12052 0.00005 0.00000 -0.00288 -0.00488 2.11564 A3 2.00434 -0.00020 0.00000 -0.00076 -0.00063 2.00370 A4 2.09625 0.00014 0.00000 -0.01184 -0.01112 2.08513 A5 2.11046 -0.00002 0.00000 0.00854 0.00803 2.11850 A6 2.00221 0.00011 0.00000 -0.00765 -0.00810 1.99411 A7 2.09680 -0.00121 0.00000 -0.03327 -0.03267 2.06413 A8 2.11529 0.00025 0.00000 0.00093 -0.00024 2.11505 A9 2.05831 0.00097 0.00000 0.03416 0.03449 2.09280 A10 2.11445 -0.00022 0.00000 -0.00440 -0.00509 2.10935 A11 2.08169 0.00098 0.00000 0.04193 0.04166 2.12336 A12 2.07394 -0.00080 0.00000 -0.04431 -0.04448 2.02946 A13 2.01161 -0.00002 0.00000 -0.00685 -0.00799 2.00361 A14 2.09029 -0.00004 0.00000 0.00498 0.00584 2.09614 A15 2.07277 0.00028 0.00000 -0.06366 -0.06127 2.01151 A16 2.09803 0.00008 0.00000 -0.01164 -0.01107 2.08696 A17 1.30725 -0.00008 0.00000 -0.01074 -0.00728 1.29997 A18 1.69409 -0.00021 0.00000 0.09147 0.08499 1.77908 A19 2.09341 0.00043 0.00000 0.01036 0.01054 2.10395 A20 2.09338 -0.00014 0.00000 0.00956 0.01091 2.10428 A21 1.74722 0.00047 0.00000 -0.09162 -0.09836 1.64886 A22 2.01429 -0.00020 0.00000 -0.00809 -0.00930 2.00499 A23 2.04127 -0.00066 0.00000 0.04268 0.04540 2.08667 A24 1.27329 -0.00021 0.00000 0.03325 0.03714 1.31043 A25 1.12126 -0.00030 0.00000 0.01181 0.01280 1.13406 A26 1.09654 0.00014 0.00000 -0.01692 -0.01549 1.08105 D1 0.02638 -0.00016 0.00000 -0.03270 -0.03186 -0.00548 D2 -2.94051 -0.00024 0.00000 -0.04838 -0.04611 -2.98661 D3 -2.71439 0.00028 0.00000 -0.06397 -0.06334 -2.77773 D4 0.60190 0.00020 0.00000 -0.07965 -0.07759 0.52431 D5 -1.75021 -0.00023 0.00000 0.05878 0.06257 -1.68765 D6 1.77330 0.00014 0.00000 0.02568 0.02922 1.80252 D7 2.96041 -0.00039 0.00000 0.00014 -0.00220 2.95821 D8 -0.00587 -0.00008 0.00000 0.04944 0.04947 0.04360 D9 -0.60691 0.00028 0.00000 -0.03156 -0.03360 -0.64051 D10 2.70999 0.00059 0.00000 0.01773 0.01807 2.72806 D11 1.75087 -0.00070 0.00000 0.02289 0.01992 1.77079 D12 -1.79496 -0.00005 0.00000 -0.00845 -0.01092 -1.80587 D13 0.01222 0.00010 0.00000 -0.05327 -0.05342 -0.04121 D14 2.97926 -0.00004 0.00000 -0.09390 -0.09416 2.88510 D15 -2.95841 0.00023 0.00000 -0.06215 -0.06134 -3.01974 D16 0.00863 0.00009 0.00000 -0.10278 -0.10207 -0.09344 D17 0.04886 -0.00029 0.00000 -0.17593 -0.17618 -0.12731 D18 2.74696 -0.00012 0.00000 -0.14770 -0.14583 2.60114 D19 -2.20875 -0.00012 0.00000 -0.15923 -0.15900 -2.36775 D20 -2.64567 -0.00033 0.00000 -0.13995 -0.14192 -2.78759 D21 0.05243 -0.00017 0.00000 -0.11171 -0.11157 -0.05914 D22 1.37990 -0.00016 0.00000 -0.12325 -0.12475 1.25516 D23 2.30044 -0.00012 0.00000 -0.17969 -0.17993 2.12051 D24 -1.28464 0.00005 0.00000 -0.15146 -0.14959 -1.43423 D25 0.04283 0.00005 0.00000 -0.16299 -0.16276 -0.11993 D26 0.16814 0.00052 0.00000 0.21426 0.21362 0.38175 D27 2.10295 0.00043 0.00000 0.20629 0.20753 2.31048 D28 -2.09541 0.00057 0.00000 0.17240 0.17697 -1.91844 D29 1.98522 0.00075 0.00000 0.19668 0.19232 2.17754 D30 -0.30571 0.00024 0.00000 0.23023 0.23033 -0.07537 D31 -2.23150 0.00048 0.00000 0.23102 0.22840 -2.00310 Item Value Threshold Converged? Maximum Force 0.002989 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.445764 0.001800 NO RMS Displacement 0.133525 0.001200 NO Predicted change in Energy=-1.294708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517015 -0.087663 -0.142113 2 6 0 0.628812 2.596950 -0.100584 3 6 0 1.969987 0.817353 -1.070849 4 1 0 2.784862 0.509395 -1.745021 5 6 0 1.553610 2.156092 -1.043232 6 1 0 2.141811 2.862593 -1.650767 7 1 0 0.447601 3.675577 0.016383 8 1 0 1.952838 -1.093140 -0.077739 9 6 0 1.705716 2.140057 1.674492 10 1 0 2.328950 3.035298 1.523471 11 1 0 0.828210 2.292083 2.322022 12 6 0 2.264981 0.879098 1.567237 13 1 0 3.297898 0.754725 1.215937 14 1 0 1.875639 0.042173 2.164415 15 1 0 0.520655 0.013875 0.314662 16 1 0 -0.206525 1.962107 0.220665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.828034 0.000000 3 C 1.373604 2.430459 0.000000 4 H 2.129138 3.422076 1.101529 0.000000 5 C 2.418221 1.392189 1.402268 2.172579 0.000000 6 H 3.372005 2.182384 2.132800 2.441298 1.101918 7 H 3.915450 1.099980 3.416018 4.311617 2.157516 8 H 1.097756 3.920501 2.153263 2.457684 3.413073 9 C 2.880695 2.125881 3.058804 3.939122 2.722024 10 H 3.631294 2.391688 3.432001 4.155848 2.821722 11 H 3.494225 2.449842 3.871700 4.852556 3.445233 12 C 2.101419 2.899947 2.655247 3.373130 2.991874 13 H 2.392794 3.500149 2.645120 3.015073 3.179657 14 H 2.337849 3.634787 3.328173 4.040874 3.855042 15 H 1.100766 2.618473 2.160041 3.100720 2.738606 16 H 2.702546 1.097276 2.777710 3.862989 2.175578 6 7 8 9 10 6 H 0.000000 7 H 2.512107 0.000000 8 H 4.261214 5.001526 0.000000 9 C 3.430683 2.586504 3.685776 0.000000 10 H 3.184436 2.494142 4.444022 1.101219 0.000000 11 H 4.223042 2.715675 4.299230 1.101101 1.855337 12 C 3.782192 3.678086 2.587103 1.383582 2.157592 13 H 3.741342 4.253764 2.626288 2.159737 2.496888 14 H 4.751971 4.455890 2.514388 2.161022 3.094365 15 H 3.821812 3.674557 1.852190 2.788217 3.722921 16 H 3.134935 1.845425 3.753189 2.408723 3.045928 11 12 13 14 15 11 H 0.000000 12 C 2.151868 0.000000 13 H 3.112275 1.098088 0.000000 14 H 2.486773 1.099387 1.852069 0.000000 15 H 3.051936 2.315217 3.012347 2.293113 0.000000 16 H 2.365431 3.015711 3.837880 3.435072 2.081642 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 0.534145 -1.341772 -0.549288 2 6 0 0.219214 1.468105 -0.492847 3 6 0 1.319869 -0.562290 0.264244 4 1 0 1.979216 -1.064736 0.989624 5 6 0 1.154478 0.829204 0.316646 6 1 0 1.638183 1.346557 1.160801 7 1 0 -0.016617 2.527648 -0.314781 8 1 0 0.567061 -2.436917 -0.481140 9 6 0 -1.545682 0.505705 0.198742 10 1 0 -1.539171 1.144512 1.095719 11 1 0 -2.156279 0.886211 -0.634811 12 6 0 -1.318808 -0.854292 0.313782 13 1 0 -1.013905 -1.289943 1.274532 14 1 0 -1.787731 -1.560506 -0.386236 15 1 0 0.125399 -0.949912 -1.493246 16 1 0 0.024543 1.129137 -1.518137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599295 3.8977492 2.4780180 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3602941862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998116 -0.005153 -0.000604 -0.061128 Ang= -7.03 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(RAM1) = 0.113329880863 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0053 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 -0.005819718 -0.003909375 0.006773610 2 6 0.010270039 0.000104061 -0.009526382 3 6 -0.000687664 0.006554156 -0.006891917 4 1 0.000642075 0.003126076 -0.001217041 5 6 -0.001351352 -0.003711186 0.007738759 6 1 -0.003997968 0.002638308 0.000525990 7 1 0.000870127 -0.000520859 0.000550046 8 1 0.000781598 -0.000253013 -0.000017639 9 6 0.000747917 0.000757505 0.000085362 10 1 -0.000701681 -0.000953896 -0.001286179 11 1 -0.000261536 -0.000020565 -0.001745796 12 6 0.000147510 -0.000863674 0.001667316 13 1 0.002007583 0.001311873 0.001592788 14 1 -0.000430294 0.000219055 0.002091301 15 1 -0.002479943 -0.002417004 -0.001978853 16 1 0.000263308 -0.002061462 0.001638635 ------------------------------------------------------------------- Cartesian Forces: Max 0.010270039 RMS 0.003357975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012640422 RMS 0.002629474 Search for a saddle point. Step number 27 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 18 19 22 23 24 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 --- -0.28459 0.00277 0.00966 0.01494 0.01818 Eigenvalues --- 0.02134 0.02296 0.02526 0.02624 0.03079 Eigenvalues --- 0.03742 0.03920 0.04416 0.04466 0.04926 Eigenvalues --- 0.06459 0.07042 0.07568 0.08262 0.09497 Eigenvalues --- 0.10239 0.10657 0.10713 0.10821 0.11613 Eigenvalues --- 0.13464 0.19075 0.27068 0.31215 0.31298 Eigenvalues --- 0.32136 0.32274 0.34320 0.34703 0.35924 Eigenvalues --- 0.37412 0.40222 0.41599 0.48074 0.50979 Eigenvalues --- 0.57154 0.66316 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R16 R12 1 -0.44519 -0.42323 -0.28919 -0.27932 0.25421 R8 D4 R4 D6 D9 1 -0.20370 0.18989 0.17616 0.17278 -0.17176 RFO step: Lambda0=3.332156641D-05 Lambda=-2.88183098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05882654 RMS(Int)= 0.00170432 Iteration 2 RMS(Cart)= 0.00199813 RMS(Int)= 0.00041597 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00041597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59574 0.01098 0.00000 0.01885 0.01878 2.61451 R2 2.07446 0.00054 0.00000 0.00121 0.00121 2.07567 R3 2.08015 -0.00068 0.00000 0.00058 0.00037 2.08051 R4 2.63086 -0.01264 0.00000 -0.01964 -0.01930 2.61156 R5 2.07866 -0.00060 0.00000 -0.00201 -0.00201 2.07665 R6 2.07355 0.00284 0.00000 0.00669 0.00672 2.08027 R7 2.08159 0.00035 0.00000 0.00009 0.00009 2.08167 R8 2.64990 -0.00449 0.00000 -0.01010 -0.00984 2.64007 R9 2.08232 -0.00073 0.00000 -0.00013 -0.00013 2.08219 R10 2.08100 -0.00100 0.00000 -0.00311 -0.00311 2.07789 R11 2.08078 -0.00082 0.00000 -0.00195 -0.00195 2.07883 R12 2.61459 -0.00119 0.00000 -0.00104 -0.00131 2.61328 R13 4.55183 -0.00256 0.00000 -0.05602 -0.05590 4.49593 R14 2.07509 0.00123 0.00000 0.00360 0.00360 2.07868 R15 2.07754 0.00112 0.00000 0.00170 0.00170 2.07924 R16 4.37513 0.00499 0.00000 0.08375 0.08355 4.45868 A1 2.10855 0.00019 0.00000 -0.01227 -0.01195 2.09659 A2 2.11564 -0.00167 0.00000 -0.00413 -0.00496 2.11068 A3 2.00370 0.00134 0.00000 0.00632 0.00630 2.01000 A4 2.08513 -0.00052 0.00000 0.00869 0.00856 2.09369 A5 2.11850 -0.00061 0.00000 -0.00687 -0.00669 2.11180 A6 1.99411 0.00068 0.00000 0.00715 0.00694 2.00105 A7 2.06413 0.00376 0.00000 0.02398 0.02414 2.08827 A8 2.11505 -0.00056 0.00000 -0.00307 -0.00335 2.11169 A9 2.09280 -0.00326 0.00000 -0.02203 -0.02196 2.07085 A10 2.10935 0.00156 0.00000 0.00426 0.00417 2.11353 A11 2.12336 -0.00504 0.00000 -0.03900 -0.03948 2.08388 A12 2.02946 0.00377 0.00000 0.04282 0.04258 2.07204 A13 2.00361 0.00028 0.00000 0.00874 0.00860 2.01221 A14 2.09614 0.00018 0.00000 -0.00089 -0.00086 2.09528 A15 2.01151 -0.00080 0.00000 0.02044 0.02075 2.03226 A16 2.08696 -0.00008 0.00000 0.00638 0.00608 2.09305 A17 1.29997 -0.00139 0.00000 -0.02069 -0.01999 1.27998 A18 1.77908 0.00110 0.00000 -0.02742 -0.02836 1.75072 A19 2.10395 -0.00190 0.00000 -0.01438 -0.01456 2.08939 A20 2.10428 0.00062 0.00000 -0.00586 -0.00582 2.09846 A21 1.64886 -0.00191 0.00000 0.03554 0.03429 1.68315 A22 2.00499 0.00084 0.00000 0.00839 0.00812 2.01312 A23 2.08667 0.00240 0.00000 -0.00711 -0.00621 2.08045 A24 1.31043 0.00152 0.00000 -0.00135 -0.00070 1.30973 A25 1.13406 0.00262 0.00000 -0.02092 -0.02080 1.11326 A26 1.08105 0.00249 0.00000 0.01715 0.01725 1.09829 D1 -0.00548 -0.00036 0.00000 0.01386 0.01410 0.00863 D2 -2.98661 0.00036 0.00000 0.02380 0.02430 -2.96232 D3 -2.77773 -0.00016 0.00000 0.04503 0.04520 -2.73253 D4 0.52431 0.00056 0.00000 0.05498 0.05540 0.57971 D5 -1.68765 -0.00079 0.00000 -0.04559 -0.04492 -1.73257 D6 1.80252 -0.00042 0.00000 -0.01260 -0.01177 1.79075 D7 2.95821 0.00116 0.00000 -0.01011 -0.01080 2.94740 D8 0.04360 -0.00088 0.00000 -0.05864 -0.05815 -0.01455 D9 -0.64051 0.00019 0.00000 0.01440 0.01388 -0.62664 D10 2.72806 -0.00185 0.00000 -0.03412 -0.03347 2.69460 D11 1.77079 0.00330 0.00000 -0.00256 -0.00284 1.76794 D12 -1.80587 0.00210 0.00000 0.02140 0.02125 -1.78462 D13 -0.04121 -0.00037 0.00000 0.02943 0.02923 -0.01198 D14 2.88510 0.00048 0.00000 0.06548 0.06607 2.95117 D15 -3.01974 -0.00028 0.00000 0.03533 0.03516 -2.98459 D16 -0.09344 0.00057 0.00000 0.07139 0.07200 -0.02144 D17 -0.12731 0.00098 0.00000 0.07850 0.07838 -0.04893 D18 2.60114 -0.00008 0.00000 0.04705 0.04746 2.64860 D19 -2.36775 0.00052 0.00000 0.06688 0.06687 -2.30089 D20 -2.78759 0.00001 0.00000 0.04287 0.04243 -2.74516 D21 -0.05914 -0.00105 0.00000 0.01142 0.01152 -0.04762 D22 1.25516 -0.00046 0.00000 0.03125 0.03092 1.28607 D23 2.12051 0.00103 0.00000 0.08081 0.08042 2.20093 D24 -1.43423 -0.00003 0.00000 0.04936 0.04951 -1.38472 D25 -0.11993 0.00057 0.00000 0.06919 0.06891 -0.05102 D26 0.38175 -0.00087 0.00000 -0.08139 -0.08138 0.30037 D27 2.31048 -0.00102 0.00000 -0.08239 -0.08258 2.22789 D28 -1.91844 -0.00146 0.00000 -0.07211 -0.07132 -1.98976 D29 2.17754 -0.00357 0.00000 -0.07396 -0.07491 2.10263 D30 -0.07537 -0.00097 0.00000 -0.07979 -0.08014 -0.15551 D31 -2.00310 -0.00253 0.00000 -0.08930 -0.08958 -2.09268 Item Value Threshold Converged? Maximum Force 0.012640 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.178167 0.001800 NO RMS Displacement 0.058822 0.001200 NO Predicted change in Energy=-1.587037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529825 -0.090908 -0.152723 2 6 0 0.638639 2.587335 -0.093163 3 6 0 1.975113 0.830138 -1.084160 4 1 0 2.801046 0.563404 -1.762506 5 6 0 1.538717 2.156839 -1.049403 6 1 0 2.047530 2.898414 -1.685990 7 1 0 0.446731 3.661669 0.035655 8 1 0 2.003349 -1.079690 -0.085226 9 6 0 1.735437 2.146820 1.665022 10 1 0 2.395180 3.003868 1.466856 11 1 0 0.856637 2.364802 2.289795 12 6 0 2.235627 0.859039 1.603272 13 1 0 3.283006 0.694416 1.310219 14 1 0 1.785613 0.060157 2.211469 15 1 0 0.511257 -0.030423 0.260770 16 1 0 -0.171649 1.930692 0.259090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823250 0.000000 3 C 1.383540 2.419913 0.000000 4 H 2.153028 3.399854 1.101574 0.000000 5 C 2.420016 1.381978 1.397063 2.154304 0.000000 6 H 3.399260 2.149149 2.155274 2.454774 1.101847 7 H 3.910296 1.098917 3.406979 4.286658 2.152743 8 H 1.098395 3.912745 2.155484 2.479787 3.408906 9 C 2.890311 2.118545 3.057629 3.923095 2.721563 10 H 3.598544 2.385916 3.377757 4.068092 2.789722 11 H 3.528398 2.403234 3.871661 4.842201 3.414488 12 C 2.117564 2.900908 2.700184 3.425720 3.034247 13 H 2.414659 3.541934 2.731676 3.113051 3.278573 14 H 2.382782 3.607423 3.389683 4.132413 3.884626 15 H 1.100960 2.644645 2.166166 3.112781 2.748880 16 H 2.674223 1.100831 2.761182 3.846198 2.165328 6 7 8 9 10 6 H 0.000000 7 H 2.471675 0.000000 8 H 4.288322 4.991810 0.000000 9 C 3.448417 2.571063 3.680423 0.000000 10 H 3.173708 2.505492 4.386108 1.099573 0.000000 11 H 4.184476 2.632685 4.338226 1.100067 1.858157 12 C 3.874749 3.675909 2.581405 1.382890 2.155077 13 H 3.919347 4.298088 2.594657 2.151821 2.479181 14 H 4.828508 4.415615 2.573222 2.157611 3.097007 15 H 3.837719 3.699511 1.856613 2.865471 3.769712 16 H 3.105572 1.851648 3.729822 2.379145 3.032988 11 12 13 14 15 11 H 0.000000 12 C 2.154124 0.000000 13 H 3.104357 1.099992 0.000000 14 H 2.486066 1.100286 1.859226 0.000000 15 H 3.158059 2.359429 3.051119 2.331826 0.000000 16 H 2.317237 2.958081 3.816790 3.337897 2.076616 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 0.400005 -1.400073 -0.528021 2 6 0 0.364768 1.422806 -0.498840 3 6 0 1.266479 -0.683972 0.278580 4 1 0 1.871663 -1.212337 1.032269 5 6 0 1.243329 0.712773 0.297305 6 1 0 1.814308 1.241350 1.077469 7 1 0 0.230961 2.502099 -0.341229 8 1 0 0.310650 -2.488584 -0.411260 9 6 0 -1.476837 0.665236 0.224217 10 1 0 -1.358684 1.257887 1.142839 11 1 0 -2.022777 1.164272 -0.590068 12 6 0 -1.433517 -0.715819 0.280725 13 1 0 -1.234458 -1.216279 1.239838 14 1 0 -1.980397 -1.318034 -0.460145 15 1 0 0.080646 -1.006284 -1.505290 16 1 0 0.102722 1.070212 -1.508215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835240 3.8581862 2.4581848 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2338150669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998640 0.003271 0.000572 0.052029 Ang= 5.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111794111625 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744856 0.002098825 -0.000051576 2 6 -0.001039999 0.000299537 0.000615423 3 6 -0.000745662 -0.000972619 0.000062380 4 1 0.000107624 0.000210503 0.000096996 5 6 0.000859822 0.000067008 -0.000033432 6 1 0.000290859 -0.000462097 -0.000267413 7 1 -0.000039197 0.000093829 0.000005652 8 1 -0.000063158 0.000044971 0.000088587 9 6 -0.000685677 0.000660065 -0.000879650 10 1 0.000167864 0.000040272 -0.000052294 11 1 0.000081507 0.000091370 0.000165923 12 6 0.000411294 -0.000842083 -0.000386359 13 1 -0.000056015 -0.000308103 0.000469191 14 1 -0.000181935 0.000134260 -0.000215475 15 1 -0.000163750 -0.001147582 -0.000410831 16 1 0.000311564 -0.000008155 0.000792879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098825 RMS 0.000552624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094323 RMS 0.000349699 Search for a saddle point. Step number 28 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 18 19 20 21 22 23 24 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 --- -0.28703 0.00250 0.01367 0.01672 0.01891 Eigenvalues --- 0.02181 0.02318 0.02536 0.02629 0.03085 Eigenvalues --- 0.03768 0.03925 0.04408 0.04478 0.04951 Eigenvalues --- 0.06449 0.07094 0.07594 0.08126 0.09510 Eigenvalues --- 0.10255 0.10532 0.10752 0.11036 0.11637 Eigenvalues --- 0.13461 0.19082 0.26926 0.31214 0.31298 Eigenvalues --- 0.32144 0.32278 0.34331 0.34625 0.35972 Eigenvalues --- 0.37368 0.40229 0.41593 0.48158 0.51341 Eigenvalues --- 0.57582 0.66260 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R16 R12 1 -0.43764 -0.43416 -0.28325 -0.27998 0.25334 R8 D4 D9 R1 R4 1 -0.20392 0.18717 -0.17826 0.17713 0.17095 RFO step: Lambda0=8.090991983D-06 Lambda=-4.44361442D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06120117 RMS(Int)= 0.00191719 Iteration 2 RMS(Cart)= 0.00229664 RMS(Int)= 0.00049999 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00049998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61451 -0.00102 0.00000 -0.01040 -0.01009 2.60442 R2 2.07567 -0.00006 0.00000 0.00163 0.00163 2.07729 R3 2.08051 0.00002 0.00000 -0.00083 -0.00075 2.07976 R4 2.61156 0.00109 0.00000 0.00098 0.00096 2.61252 R5 2.07665 0.00010 0.00000 0.00013 0.00013 2.07679 R6 2.08027 -0.00008 0.00000 -0.00003 -0.00029 2.07998 R7 2.08167 -0.00003 0.00000 0.00050 0.00050 2.08217 R8 2.64007 -0.00018 0.00000 0.00263 0.00291 2.64298 R9 2.08219 -0.00002 0.00000 -0.00071 -0.00071 2.08148 R10 2.07789 0.00014 0.00000 0.00056 0.00056 2.07845 R11 2.07883 0.00005 0.00000 0.00074 0.00074 2.07957 R12 2.61328 0.00094 0.00000 0.00095 0.00067 2.61395 R13 4.49593 -0.00058 0.00000 -0.01813 -0.01812 4.47781 R14 2.07868 -0.00013 0.00000 -0.00178 -0.00178 2.07691 R15 2.07924 -0.00014 0.00000 -0.00061 -0.00061 2.07863 R16 4.45868 -0.00020 0.00000 0.04193 0.04185 4.50052 A1 2.09659 -0.00004 0.00000 -0.00341 -0.00327 2.09332 A2 2.11068 0.00025 0.00000 0.01016 0.01010 2.12077 A3 2.01000 -0.00030 0.00000 -0.01174 -0.01184 1.99816 A4 2.09369 0.00002 0.00000 -0.00082 -0.00042 2.09327 A5 2.11180 0.00030 0.00000 0.01041 0.00952 2.12132 A6 2.00105 -0.00017 0.00000 0.00023 0.00038 2.00143 A7 2.08827 0.00010 0.00000 0.00584 0.00592 2.09420 A8 2.11169 0.00019 0.00000 0.00389 0.00372 2.11541 A9 2.07085 -0.00032 0.00000 -0.00977 -0.00972 2.06113 A10 2.11353 0.00010 0.00000 0.00117 0.00064 2.11417 A11 2.08388 0.00055 0.00000 0.01712 0.01737 2.10125 A12 2.07204 -0.00067 0.00000 -0.01644 -0.01626 2.05578 A13 2.01221 0.00002 0.00000 0.00188 0.00160 2.01382 A14 2.09528 -0.00011 0.00000 -0.00051 -0.00041 2.09487 A15 2.03226 0.00026 0.00000 0.03689 0.03758 2.06983 A16 2.09305 0.00005 0.00000 0.00053 0.00088 2.09392 A17 1.27998 -0.00017 0.00000 0.00820 0.00872 1.28870 A18 1.75072 0.00002 0.00000 -0.04470 -0.04604 1.70468 A19 2.08939 0.00009 0.00000 0.01081 0.01111 2.10050 A20 2.09846 -0.00003 0.00000 -0.00756 -0.00693 2.09153 A21 1.68315 0.00033 0.00000 0.05898 0.05745 1.74060 A22 2.01312 -0.00009 0.00000 -0.00031 -0.00108 2.01204 A23 2.08045 -0.00025 0.00000 -0.04173 -0.04175 2.03870 A24 1.30973 -0.00009 0.00000 -0.03661 -0.03563 1.27410 A25 1.11326 -0.00103 0.00000 -0.01484 -0.01467 1.09859 A26 1.09829 -0.00053 0.00000 0.01135 0.01141 1.10970 D1 0.00863 -0.00003 0.00000 0.02065 0.02079 0.02942 D2 -2.96232 0.00027 0.00000 0.02188 0.02227 -2.94004 D3 -2.73253 0.00031 0.00000 0.03778 0.03784 -2.69469 D4 0.57971 0.00061 0.00000 0.03901 0.03933 0.61904 D5 -1.73257 -0.00018 0.00000 -0.02721 -0.02649 -1.75906 D6 1.79075 0.00010 0.00000 -0.01239 -0.01183 1.77892 D7 2.94740 -0.00026 0.00000 0.01010 0.00978 2.95719 D8 -0.01455 -0.00007 0.00000 -0.00024 -0.00044 -0.01499 D9 -0.62664 0.00011 0.00000 0.03645 0.03622 -0.59042 D10 2.69460 0.00029 0.00000 0.02611 0.02599 2.72059 D11 1.76794 -0.00074 0.00000 -0.02868 -0.02950 1.73844 D12 -1.78462 -0.00036 0.00000 -0.00406 -0.00470 -1.78932 D13 -0.01198 0.00009 0.00000 0.01768 0.01771 0.00573 D14 2.95117 0.00003 0.00000 0.03132 0.03102 2.98219 D15 -2.98459 0.00035 0.00000 0.01743 0.01770 -2.96689 D16 -0.02144 0.00028 0.00000 0.03106 0.03101 0.00956 D17 -0.04893 0.00011 0.00000 0.06788 0.06808 0.01915 D18 2.64860 0.00001 0.00000 0.07535 0.07583 2.72443 D19 -2.30089 0.00010 0.00000 0.06691 0.06684 -2.23405 D20 -2.74516 0.00020 0.00000 0.06256 0.06238 -2.68278 D21 -0.04762 0.00011 0.00000 0.07003 0.07012 0.02250 D22 1.28607 0.00020 0.00000 0.06159 0.06113 1.34721 D23 2.20093 0.00039 0.00000 0.07757 0.07781 2.27874 D24 -1.38472 0.00029 0.00000 0.08504 0.08556 -1.29916 D25 -0.05102 0.00038 0.00000 0.07660 0.07657 0.02555 D26 0.30037 0.00003 0.00000 -0.08719 -0.08720 0.21317 D27 2.22789 -0.00005 0.00000 -0.08658 -0.08600 2.14189 D28 -1.98976 -0.00001 0.00000 -0.07484 -0.07345 -2.06321 D29 2.10263 -0.00021 0.00000 -0.08960 -0.09059 2.01204 D30 -0.15551 -0.00045 0.00000 -0.12648 -0.12543 -0.28095 D31 -2.09268 -0.00031 0.00000 -0.11096 -0.11222 -2.20490 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.214920 0.001800 NO RMS Displacement 0.060953 0.001200 NO Predicted change in Energy=-2.479966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552938 -0.089234 -0.167953 2 6 0 0.615839 2.576947 -0.080367 3 6 0 1.983235 0.847266 -1.082962 4 1 0 2.821598 0.612649 -1.758351 5 6 0 1.518431 2.165784 -1.043459 6 1 0 2.009298 2.903129 -1.698143 7 1 0 0.395764 3.646464 0.044033 8 1 0 2.064604 -1.059325 -0.093895 9 6 0 1.774567 2.164685 1.649613 10 1 0 2.476303 2.976152 1.407130 11 1 0 0.921320 2.452222 2.282310 12 6 0 2.200889 0.849099 1.620463 13 1 0 3.244485 0.608874 1.373244 14 1 0 1.671882 0.089118 2.214181 15 1 0 0.521300 -0.087205 0.215399 16 1 0 -0.160394 1.899948 0.307735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827428 0.000000 3 C 1.378199 2.422141 0.000000 4 H 2.152093 3.396979 1.101838 0.000000 5 C 2.419258 1.382488 1.398603 2.149777 0.000000 6 H 3.391752 2.159936 2.146089 2.430998 1.101471 7 H 3.916558 1.098988 3.409647 4.282206 2.153006 8 H 1.099256 3.914279 2.149411 2.477690 3.406069 9 C 2.903931 2.122603 3.040740 3.888355 2.705225 10 H 3.567924 2.415231 3.312979 3.965557 2.753108 11 H 3.586326 2.385607 3.876675 4.829288 3.391066 12 C 2.121024 2.896665 2.712174 3.443482 3.048916 13 H 2.392483 3.591111 2.771378 3.160021 3.353161 14 H 2.391761 3.545346 3.397483 4.168566 3.866305 15 H 1.100563 2.682186 2.167079 3.110764 2.766758 16 H 2.668077 1.100676 2.763571 3.849432 2.171370 6 7 8 9 10 6 H 0.000000 7 H 2.488216 0.000000 8 H 4.275244 4.994848 0.000000 9 C 3.436258 2.583534 3.676708 0.000000 10 H 3.141042 2.576042 4.325234 1.099869 0.000000 11 H 4.151027 2.590812 4.391403 1.100461 1.859682 12 C 3.907543 3.683593 2.568985 1.383245 2.155393 13 H 4.027742 4.371380 2.515454 2.158144 2.489027 14 H 4.831024 4.358065 2.607752 2.153430 3.103771 15 H 3.849400 3.739707 1.849991 2.949348 3.824450 16 H 3.120494 1.851801 3.724141 2.369556 3.052713 11 12 13 14 15 11 H 0.000000 12 C 2.155306 0.000000 13 H 3.101843 1.099053 0.000000 14 H 2.480373 1.099964 1.857526 0.000000 15 H 3.298611 2.381573 3.039880 2.313020 0.000000 16 H 2.318202 2.898827 3.794125 3.204822 2.102858 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 0.391207 -1.414489 -0.507096 2 6 0 0.379575 1.412882 -0.520717 3 6 0 1.252920 -0.694945 0.292364 4 1 0 1.843378 -1.208809 1.067832 5 6 0 1.251096 0.703637 0.284700 6 1 0 1.849065 1.222123 1.050757 7 1 0 0.270633 2.498409 -0.388293 8 1 0 0.273114 -2.496305 -0.351877 9 6 0 -1.454037 0.689918 0.267086 10 1 0 -1.287619 1.220286 1.216152 11 1 0 -2.000885 1.257511 -0.500904 12 6 0 -1.458719 -0.693025 0.238561 13 1 0 -1.314623 -1.268049 1.164034 14 1 0 -1.992096 -1.222019 -0.564929 15 1 0 0.112020 -1.064769 -1.512575 16 1 0 0.074766 1.037757 -1.509586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735322 3.8588397 2.4561709 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990182068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000406 0.000624 0.007480 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111742902660 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489835 -0.003690198 0.001129484 2 6 0.001716640 0.000620312 -0.001992145 3 6 0.000135174 0.002512126 -0.002196070 4 1 0.000392410 -0.000339936 0.000432998 5 6 -0.001745841 -0.000722030 0.000224108 6 1 -0.000458050 0.001153405 0.000826017 7 1 0.000125230 -0.000058362 0.000084979 8 1 -0.000141544 -0.000282562 -0.000242161 9 6 0.000737261 -0.001512832 0.000648694 10 1 -0.000367452 -0.000176727 -0.000007572 11 1 0.000169359 0.000046205 -0.000157646 12 6 -0.000942177 0.001590213 0.000610158 13 1 0.000317619 0.000377299 -0.000044672 14 1 0.000097746 -0.000153741 0.000334142 15 1 0.000178139 0.000837817 0.000654149 16 1 0.000275319 -0.000200990 -0.000304463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690198 RMS 0.001011326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336541 RMS 0.000726128 Search for a saddle point. Step number 29 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 14 15 17 19 20 21 22 23 24 25 26 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 --- -0.28284 0.00358 0.00957 0.01745 0.01963 Eigenvalues --- 0.02099 0.02274 0.02524 0.02674 0.03177 Eigenvalues --- 0.03754 0.03936 0.04437 0.04615 0.04976 Eigenvalues --- 0.06556 0.07145 0.07878 0.08648 0.09540 Eigenvalues --- 0.10321 0.10591 0.10784 0.11005 0.11655 Eigenvalues --- 0.13518 0.19128 0.26374 0.31212 0.31298 Eigenvalues --- 0.32131 0.32292 0.34330 0.34458 0.36123 Eigenvalues --- 0.37319 0.40279 0.41604 0.48709 0.51862 Eigenvalues --- 0.58025 0.66285 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.45073 -0.42692 -0.28977 -0.26019 0.25290 R8 D9 D4 R1 D6 1 -0.20273 -0.18915 0.18494 0.18369 0.16726 RFO step: Lambda0=2.232016486D-05 Lambda=-2.00133739D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01817547 RMS(Int)= 0.00016891 Iteration 2 RMS(Cart)= 0.00020457 RMS(Int)= 0.00004656 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60442 0.00334 0.00000 0.00795 0.00798 2.61239 R2 2.07729 0.00017 0.00000 -0.00069 -0.00069 2.07660 R3 2.07976 0.00004 0.00000 0.00000 0.00000 2.07976 R4 2.61252 -0.00214 0.00000 -0.00107 -0.00107 2.61146 R5 2.07679 -0.00007 0.00000 -0.00027 -0.00027 2.07652 R6 2.07998 0.00039 0.00000 -0.00006 -0.00008 2.07990 R7 2.08217 0.00011 0.00000 0.00000 0.00000 2.08217 R8 2.64298 0.00066 0.00000 -0.00201 -0.00199 2.64099 R9 2.08148 0.00008 0.00000 0.00069 0.00069 2.08217 R10 2.07845 -0.00036 0.00000 -0.00044 -0.00044 2.07801 R11 2.07957 -0.00021 0.00000 -0.00034 -0.00034 2.07923 R12 2.61395 -0.00162 0.00000 -0.00091 -0.00093 2.61302 R13 4.47781 0.00028 0.00000 -0.00705 -0.00705 4.47076 R14 2.07691 0.00023 0.00000 0.00102 0.00102 2.07792 R15 2.07863 0.00024 0.00000 0.00051 0.00051 2.07915 R16 4.50052 0.00062 0.00000 -0.02084 -0.02084 4.47968 A1 2.09332 0.00041 0.00000 0.00108 0.00109 2.09441 A2 2.12077 -0.00080 0.00000 -0.00327 -0.00328 2.11749 A3 1.99816 0.00042 0.00000 0.00390 0.00389 2.00206 A4 2.09327 0.00006 0.00000 0.00104 0.00107 2.09435 A5 2.12132 -0.00054 0.00000 -0.00510 -0.00517 2.11615 A6 2.00143 0.00034 0.00000 0.00188 0.00189 2.00332 A7 2.09420 -0.00065 0.00000 -0.00783 -0.00782 2.08637 A8 2.11541 0.00016 0.00000 -0.00068 -0.00070 2.11472 A9 2.06113 0.00047 0.00000 0.00786 0.00786 2.06898 A10 2.11417 0.00043 0.00000 0.00043 0.00038 2.11455 A11 2.10125 -0.00168 0.00000 -0.01522 -0.01521 2.08604 A12 2.05578 0.00124 0.00000 0.01324 0.01323 2.06901 A13 2.01382 -0.00008 0.00000 -0.00273 -0.00275 2.01107 A14 2.09487 0.00000 0.00000 0.00010 0.00010 2.09497 A15 2.06983 -0.00055 0.00000 -0.00943 -0.00938 2.06046 A16 2.09392 0.00007 0.00000 0.00004 0.00006 2.09398 A17 1.28870 0.00002 0.00000 0.00001 0.00005 1.28875 A18 1.70468 0.00054 0.00000 0.01392 0.01381 1.71849 A19 2.10050 -0.00056 0.00000 -0.00554 -0.00551 2.09499 A20 2.09153 0.00035 0.00000 0.00247 0.00252 2.09405 A21 1.74060 -0.00001 0.00000 -0.01666 -0.01677 1.72383 A22 2.01204 0.00014 0.00000 0.00063 0.00054 2.01257 A23 2.03870 0.00040 0.00000 0.01653 0.01653 2.05523 A24 1.27410 0.00000 0.00000 0.01013 0.01021 1.28431 A25 1.09859 0.00211 0.00000 0.00909 0.00910 1.10769 A26 1.10970 0.00177 0.00000 -0.00166 -0.00166 1.10804 D1 0.02942 -0.00041 0.00000 -0.01165 -0.01163 0.01779 D2 -2.94004 -0.00029 0.00000 -0.00797 -0.00795 -2.94799 D3 -2.69469 -0.00061 0.00000 -0.01737 -0.01736 -2.71205 D4 0.61904 -0.00049 0.00000 -0.01369 -0.01368 0.60536 D5 -1.75906 0.00032 0.00000 0.01045 0.01051 -1.74855 D6 1.77892 0.00011 0.00000 0.00554 0.00558 1.78449 D7 2.95719 0.00019 0.00000 -0.00169 -0.00168 2.95551 D8 -0.01499 0.00019 0.00000 0.00792 0.00787 -0.00712 D9 -0.59042 -0.00014 0.00000 -0.00755 -0.00753 -0.59796 D10 2.72059 -0.00014 0.00000 0.00206 0.00201 2.72260 D11 1.73844 0.00096 0.00000 0.00913 0.00906 1.74750 D12 -1.78932 0.00060 0.00000 0.00347 0.00341 -1.78591 D13 0.00573 -0.00019 0.00000 -0.00718 -0.00715 -0.00141 D14 2.98219 -0.00046 0.00000 -0.01919 -0.01927 2.96292 D15 -2.96689 0.00004 0.00000 -0.00208 -0.00201 -2.96890 D16 0.00956 -0.00024 0.00000 -0.01409 -0.01413 -0.00457 D17 0.01915 0.00003 0.00000 -0.01845 -0.01843 0.00072 D18 2.72443 -0.00012 0.00000 -0.02468 -0.02464 2.69979 D19 -2.23405 -0.00011 0.00000 -0.02205 -0.02206 -2.25610 D20 -2.68278 0.00008 0.00000 -0.01109 -0.01111 -2.69389 D21 0.02250 -0.00007 0.00000 -0.01733 -0.01732 0.00518 D22 1.34721 -0.00006 0.00000 -0.01469 -0.01474 1.33247 D23 2.27874 -0.00025 0.00000 -0.01891 -0.01889 2.25986 D24 -1.29916 -0.00039 0.00000 -0.02514 -0.02510 -1.32426 D25 0.02555 -0.00039 0.00000 -0.02251 -0.02251 0.00303 D26 0.21317 -0.00004 0.00000 0.02327 0.02328 0.23644 D27 2.14189 -0.00007 0.00000 0.02115 0.02118 2.16307 D28 -2.06321 -0.00013 0.00000 0.01762 0.01775 -2.04546 D29 2.01204 -0.00047 0.00000 0.02531 0.02521 2.03725 D30 -0.28095 0.00001 0.00000 0.03515 0.03526 -0.24568 D31 -2.20490 -0.00010 0.00000 0.03243 0.03231 -2.17259 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.060364 0.001800 NO RMS Displacement 0.018207 0.001200 NO Predicted change in Energy=-9.008278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546490 -0.092114 -0.164397 2 6 0 0.624102 2.579918 -0.084644 3 6 0 1.979367 0.842103 -1.086862 4 1 0 2.814909 0.593445 -1.760719 5 6 0 1.524062 2.162801 -1.046829 6 1 0 2.019402 2.910142 -1.687271 7 1 0 0.412081 3.650665 0.041904 8 1 0 2.045913 -1.068528 -0.095455 9 6 0 1.761404 2.159763 1.651357 10 1 0 2.451526 2.984610 1.422094 11 1 0 0.902140 2.429249 2.283548 12 6 0 2.209648 0.852169 1.615571 13 1 0 3.256713 0.636145 1.358499 14 1 0 1.703826 0.080960 2.215488 15 1 0 0.520230 -0.071245 0.232584 16 1 0 -0.159755 1.906488 0.294108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827882 0.000000 3 C 1.382420 2.420989 0.000000 4 H 2.151075 3.399256 1.101837 0.000000 5 C 2.421535 1.381925 1.397551 2.153788 0.000000 6 H 3.399460 2.150424 2.153806 2.450574 1.101837 7 H 3.916355 1.098848 3.408595 4.285980 2.153040 8 H 1.098891 3.915715 2.153561 2.475200 3.408655 9 C 2.900707 2.117472 3.046569 3.899422 2.708607 10 H 3.578027 2.402813 3.332887 3.997502 2.762452 11 H 3.572800 2.389213 3.878030 4.835800 3.398411 12 C 2.121258 2.896515 2.712245 3.439857 3.045679 13 H 2.403006 3.576528 2.766554 3.150641 3.334420 14 H 2.391352 3.563875 3.400114 4.160213 3.874157 15 H 1.100562 2.672094 2.168921 3.111370 2.763248 16 H 2.667566 1.100633 2.759681 3.846430 2.167729 6 7 8 9 10 6 H 0.000000 7 H 2.474247 0.000000 8 H 4.285370 4.995904 0.000000 9 C 3.431628 2.575617 3.681597 0.000000 10 H 3.140132 2.551056 4.346884 1.099638 0.000000 11 H 4.152943 2.599420 4.382045 1.100283 1.857720 12 C 3.896179 3.679572 2.577498 1.382752 2.154819 13 H 3.997338 4.348871 2.546748 2.154791 2.483477 14 H 4.830672 4.374456 2.603613 2.154758 3.101567 15 H 3.849938 3.728360 1.851996 2.920757 3.805665 16 H 3.111577 1.852770 3.723902 2.365825 3.041955 11 12 13 14 15 11 H 0.000000 12 C 2.154751 0.000000 13 H 3.100799 1.099590 0.000000 14 H 2.482297 1.100237 1.858527 0.000000 15 H 3.256498 2.370544 3.042437 2.314298 0.000000 16 H 2.314903 2.910657 3.797230 3.239936 2.092269 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 0.402419 -1.410612 -0.511621 2 6 0 0.365456 1.417026 -0.514474 3 6 0 1.263989 -0.682961 0.287945 4 1 0 1.859858 -1.200934 1.056509 5 6 0 1.245052 0.714461 0.287043 6 1 0 1.823130 1.249365 1.057594 7 1 0 0.241583 2.500101 -0.376375 8 1 0 0.302935 -2.495418 -0.367189 9 6 0 -1.463054 0.674835 0.253244 10 1 0 -1.313979 1.225601 1.193264 11 1 0 -2.015555 1.219609 -0.526876 12 6 0 -1.447896 -0.707833 0.251380 13 1 0 -1.287441 -1.257732 1.189977 14 1 0 -1.984245 -1.262483 -0.532975 15 1 0 0.104010 -1.049830 -1.507626 16 1 0 0.073910 1.042223 -1.507407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757366 3.8593415 2.4551858 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2041527174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000487 -0.000347 -0.005287 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(RAM1) = 0.111659671676 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386971 0.000472984 -0.000319498 2 6 0.000148804 -0.000022809 0.000035396 3 6 -0.000329746 -0.000511511 0.000361543 4 1 0.000070733 0.000277477 0.000069283 5 6 -0.000097917 -0.000043738 -0.000021255 6 1 0.000075811 -0.000243034 -0.000173811 7 1 0.000001737 0.000008740 0.000043004 8 1 -0.000016057 -0.000003864 -0.000106063 9 6 0.000027348 0.000135144 0.000279142 10 1 0.000038851 -0.000019958 -0.000045681 11 1 -0.000036964 -0.000013413 -0.000004484 12 6 -0.000051816 -0.000181474 -0.000053981 13 1 -0.000024851 -0.000014994 -0.000023805 14 1 0.000079409 0.000014408 0.000034151 15 1 -0.000039207 0.000121281 0.000037925 16 1 -0.000233107 0.000024761 -0.000111868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511511 RMS 0.000173387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648015 RMS 0.000125694 Search for a saddle point. Step number 30 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 19 20 21 22 23 24 25 26 27 28 29 30 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 0 Eigenvalues --- -0.28196 0.00188 0.01431 0.01795 0.01894 Eigenvalues --- 0.01979 0.02267 0.02517 0.02745 0.03194 Eigenvalues --- 0.03751 0.03939 0.04456 0.04686 0.04967 Eigenvalues --- 0.06594 0.07251 0.07896 0.08938 0.09539 Eigenvalues --- 0.10316 0.10577 0.10860 0.11190 0.11621 Eigenvalues --- 0.13503 0.19135 0.25292 0.31213 0.31298 Eigenvalues --- 0.32103 0.32295 0.34088 0.34392 0.36118 Eigenvalues --- 0.37349 0.40291 0.41612 0.49003 0.52074 Eigenvalues --- 0.58176 0.65841 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.44633 -0.42893 -0.29136 -0.25856 0.25175 R8 D9 D4 R1 R4 1 -0.20377 -0.18967 0.18474 0.18302 0.16949 RFO step: Lambda0=1.453263845D-07 Lambda=-1.50422980D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00953546 RMS(Int)= 0.00004792 Iteration 2 RMS(Cart)= 0.00005777 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61239 -0.00065 0.00000 -0.00220 -0.00219 2.61020 R2 2.07660 -0.00001 0.00000 -0.00005 -0.00005 2.07655 R3 2.07976 0.00014 0.00000 0.00078 0.00078 2.08054 R4 2.61146 0.00007 0.00000 -0.00040 -0.00040 2.61106 R5 2.07652 0.00001 0.00000 0.00018 0.00018 2.07670 R6 2.07990 0.00007 0.00000 0.00054 0.00054 2.08043 R7 2.08217 -0.00005 0.00000 -0.00002 -0.00002 2.08215 R8 2.64099 -0.00025 0.00000 -0.00019 -0.00018 2.64081 R9 2.08217 -0.00003 0.00000 0.00002 0.00002 2.08219 R10 2.07801 0.00002 0.00000 0.00002 0.00002 2.07804 R11 2.07923 0.00002 0.00000 -0.00009 -0.00009 2.07914 R12 2.61302 0.00011 0.00000 0.00050 0.00049 2.61351 R13 4.47076 0.00019 0.00000 0.00340 0.00340 4.47416 R14 2.07792 -0.00002 0.00000 0.00009 0.00009 2.07802 R15 2.07915 -0.00003 0.00000 -0.00007 -0.00007 2.07907 R16 4.47968 -0.00008 0.00000 -0.00501 -0.00501 4.47467 A1 2.09441 -0.00005 0.00000 0.00013 0.00014 2.09455 A2 2.11749 -0.00011 0.00000 -0.00177 -0.00177 2.11572 A3 2.00206 0.00011 0.00000 0.00193 0.00193 2.00399 A4 2.09435 0.00008 0.00000 0.00010 0.00011 2.09445 A5 2.11615 -0.00011 0.00000 0.00075 0.00074 2.11689 A6 2.00332 0.00002 0.00000 -0.00201 -0.00201 2.00131 A7 2.08637 0.00016 0.00000 0.00470 0.00470 2.09108 A8 2.11472 0.00016 0.00000 -0.00041 -0.00041 2.11430 A9 2.06898 -0.00032 0.00000 -0.00453 -0.00453 2.06446 A10 2.11455 0.00009 0.00000 0.00012 0.00011 2.11466 A11 2.08604 0.00025 0.00000 0.00424 0.00424 2.09028 A12 2.06901 -0.00034 0.00000 -0.00437 -0.00437 2.06464 A13 2.01107 0.00003 0.00000 0.00044 0.00042 2.01149 A14 2.09497 -0.00010 0.00000 0.00009 0.00009 2.09506 A15 2.06046 0.00001 0.00000 -0.00624 -0.00622 2.05424 A16 2.09398 0.00008 0.00000 -0.00030 -0.00029 2.09369 A17 1.28875 0.00000 0.00000 -0.00383 -0.00381 1.28494 A18 1.71849 0.00001 0.00000 0.00841 0.00837 1.72686 A19 2.09499 -0.00001 0.00000 -0.00052 -0.00052 2.09447 A20 2.09405 0.00004 0.00000 0.00073 0.00074 2.09479 A21 1.72383 -0.00002 0.00000 -0.00893 -0.00896 1.71487 A22 2.01257 -0.00003 0.00000 -0.00092 -0.00093 2.01164 A23 2.05523 -0.00002 0.00000 0.00612 0.00612 2.06135 A24 1.28431 0.00006 0.00000 0.00604 0.00606 1.29038 A25 1.10769 0.00011 0.00000 0.00004 0.00004 1.10773 A26 1.10804 0.00014 0.00000 0.00045 0.00046 1.10850 D1 0.01779 -0.00014 0.00000 -0.00549 -0.00549 0.01230 D2 -2.94799 -0.00009 0.00000 -0.00345 -0.00344 -2.95143 D3 -2.71205 -0.00004 0.00000 -0.00676 -0.00676 -2.71881 D4 0.60536 0.00002 0.00000 -0.00472 -0.00471 0.60064 D5 -1.74855 -0.00018 0.00000 0.00038 0.00039 -1.74816 D6 1.78449 -0.00005 0.00000 -0.00049 -0.00047 1.78402 D7 2.95551 -0.00005 0.00000 -0.00402 -0.00403 2.95148 D8 -0.00712 0.00000 0.00000 -0.00347 -0.00348 -0.01060 D9 -0.59796 -0.00010 0.00000 -0.00777 -0.00778 -0.60573 D10 2.72260 -0.00005 0.00000 -0.00722 -0.00723 2.71537 D11 1.74750 0.00002 0.00000 0.00424 0.00422 1.75172 D12 -1.78591 -0.00001 0.00000 0.00110 0.00108 -1.78482 D13 -0.00141 0.00005 0.00000 0.00037 0.00036 -0.00105 D14 2.96292 0.00007 0.00000 0.00068 0.00067 2.96360 D15 -2.96890 0.00006 0.00000 0.00148 0.00148 -2.96742 D16 -0.00457 0.00007 0.00000 0.00180 0.00179 -0.00277 D17 0.00072 0.00001 0.00000 -0.01005 -0.01005 -0.00933 D18 2.69979 0.00000 0.00000 -0.01211 -0.01210 2.68770 D19 -2.25610 0.00006 0.00000 -0.01008 -0.01008 -2.26619 D20 -2.69389 -0.00003 0.00000 -0.01073 -0.01074 -2.70463 D21 0.00518 -0.00004 0.00000 -0.01278 -0.01278 -0.00760 D22 1.33247 0.00003 0.00000 -0.01076 -0.01077 1.32170 D23 2.25986 -0.00003 0.00000 -0.01099 -0.01099 2.24887 D24 -1.32426 -0.00004 0.00000 -0.01305 -0.01303 -1.33729 D25 0.00303 0.00002 0.00000 -0.01102 -0.01102 -0.00799 D26 0.23644 0.00004 0.00000 0.01754 0.01753 0.25397 D27 2.16307 0.00007 0.00000 0.01697 0.01699 2.18006 D28 -2.04546 0.00015 0.00000 0.01452 0.01455 -2.03091 D29 2.03725 -0.00005 0.00000 0.01374 0.01372 2.05097 D30 -0.24568 0.00000 0.00000 0.01779 0.01781 -0.22787 D31 -2.17259 0.00000 0.00000 0.01683 0.01680 -2.15580 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.033033 0.001800 NO RMS Displacement 0.009537 0.001200 NO Predicted change in Energy=-7.472821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543545 -0.090498 -0.161604 2 6 0 0.627168 2.582529 -0.087273 3 6 0 1.977826 0.839406 -1.086025 4 1 0 2.813410 0.592368 -1.760412 5 6 0 1.525297 2.161044 -1.048961 6 1 0 2.024375 2.902260 -1.693621 7 1 0 0.420281 3.654374 0.039287 8 1 0 2.038544 -1.069105 -0.092297 9 6 0 1.755791 2.156013 1.655392 10 1 0 2.439741 2.988041 1.433649 11 1 0 0.891666 2.414031 2.285654 12 6 0 2.215159 0.852200 1.613292 13 1 0 3.262654 0.646484 1.349392 14 1 0 1.721306 0.074849 2.215183 15 1 0 0.518082 -0.061946 0.238087 16 1 0 -0.162786 1.914522 0.289235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.826720 0.000000 3 C 1.381259 2.420798 0.000000 4 H 2.152916 3.397026 1.101828 0.000000 5 C 2.420160 1.381713 1.397456 2.150847 0.000000 6 H 3.396303 2.152851 2.150979 2.441852 1.101847 7 H 3.914862 1.098941 3.408273 4.282740 2.152993 8 H 1.098863 3.914899 2.152578 2.478612 3.407710 9 C 2.897125 2.119572 3.049282 3.902724 2.714162 10 H 3.581257 2.400639 3.343465 4.010100 2.771910 11 H 3.561838 2.393561 3.876521 4.835515 3.403697 12 C 2.118963 2.899600 2.709761 3.436174 3.045747 13 H 2.404494 3.571843 2.760300 3.142551 3.326319 14 H 2.389154 3.575878 3.398283 4.155222 3.878823 15 H 1.100974 2.666647 2.167156 3.112982 2.759105 16 H 2.671128 1.100918 2.762144 3.847972 2.168218 6 7 8 9 10 6 H 0.000000 7 H 2.478258 0.000000 8 H 4.282077 4.994731 0.000000 9 C 3.441643 2.576910 3.679096 0.000000 10 H 3.155900 2.542924 4.353149 1.099649 0.000000 11 H 4.166056 2.608989 4.370608 1.100235 1.857939 12 C 3.895487 3.681204 2.575197 1.383011 2.155117 13 H 3.985196 4.340836 2.553460 2.154750 2.483379 14 H 4.833720 4.386364 2.594944 2.155412 3.100586 15 H 3.845378 3.722919 1.853463 2.908611 3.797969 16 H 3.113040 1.851898 3.727392 2.367624 3.038960 11 12 13 14 15 11 H 0.000000 12 C 2.154767 0.000000 13 H 3.101998 1.099640 0.000000 14 H 2.482950 1.100199 1.857987 0.000000 15 H 3.234588 2.367894 3.044593 2.318484 0.000000 16 H 2.312373 2.921691 3.803353 3.262434 2.091082 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 0.384507 -1.411568 -0.515091 2 6 0 0.382996 1.415146 -0.509410 3 6 0 1.255998 -0.698461 0.284820 4 1 0 1.846967 -1.221913 1.053440 5 6 0 1.254885 0.698992 0.288126 6 1 0 1.842837 1.219925 1.060788 7 1 0 0.270392 2.498763 -0.365308 8 1 0 0.273399 -2.495955 -0.376319 9 6 0 -1.458955 0.689256 0.247483 10 1 0 -1.310555 1.246688 1.183686 11 1 0 -2.003291 1.231247 -0.540209 12 6 0 -1.453615 -0.693713 0.256914 13 1 0 -1.292154 -1.236573 1.199486 14 1 0 -1.999283 -1.251606 -0.518611 15 1 0 0.086894 -1.039783 -1.507736 16 1 0 0.089893 1.051296 -1.506267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797307 3.8566064 2.4543856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2051218924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000594 -0.000139 0.005496 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660096118 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014250 -0.000482293 0.000405988 2 6 -0.000259332 0.000253602 0.000031004 3 6 0.000105856 0.000354583 -0.000525229 4 1 0.000039786 -0.000233488 0.000124778 5 6 0.000035290 0.000113422 0.000023264 6 1 -0.000138302 0.000158866 0.000091275 7 1 0.000062086 0.000006818 0.000004278 8 1 -0.000093434 -0.000058141 -0.000021028 9 6 0.000174415 -0.000118341 0.000096294 10 1 -0.000006244 -0.000044672 -0.000109571 11 1 -0.000001367 0.000009834 -0.000021714 12 6 -0.000038305 0.000207440 0.000058496 13 1 0.000002448 0.000010439 0.000027693 14 1 -0.000071007 0.000004553 -0.000029266 15 1 0.000102451 -0.000165705 -0.000077173 16 1 0.000099909 -0.000016917 -0.000079087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525229 RMS 0.000163421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599602 RMS 0.000124041 Search for a saddle point. Step number 31 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0 0 Eigenvalues --- -0.28282 0.00288 0.01263 0.01825 0.01884 Eigenvalues --- 0.01920 0.02257 0.02527 0.02850 0.03203 Eigenvalues --- 0.03745 0.03952 0.04426 0.04749 0.04925 Eigenvalues --- 0.06634 0.07311 0.07962 0.09288 0.09544 Eigenvalues --- 0.10364 0.10576 0.10969 0.11136 0.11706 Eigenvalues --- 0.13475 0.19152 0.23851 0.31214 0.31299 Eigenvalues --- 0.32071 0.32297 0.33787 0.34387 0.36184 Eigenvalues --- 0.37354 0.40311 0.41611 0.49251 0.52165 Eigenvalues --- 0.58264 0.65373 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.44658 -0.43126 -0.29510 0.25192 -0.25156 R8 D9 R1 D4 R4 1 -0.20291 -0.18839 0.18394 0.18093 0.17126 RFO step: Lambda0=7.800982083D-13 Lambda=-1.02209609D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667921 RMS(Int)= 0.00002330 Iteration 2 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61020 0.00060 0.00000 0.00102 0.00102 2.61122 R2 2.07655 0.00001 0.00000 0.00006 0.00006 2.07661 R3 2.08054 -0.00011 0.00000 -0.00036 -0.00036 2.08018 R4 2.61106 0.00003 0.00000 0.00028 0.00028 2.61134 R5 2.07670 0.00000 0.00000 -0.00007 -0.00007 2.07663 R6 2.08043 -0.00008 0.00000 -0.00033 -0.00033 2.08010 R7 2.08215 0.00001 0.00000 0.00000 0.00000 2.08215 R8 2.64081 0.00045 0.00000 0.00016 0.00016 2.64097 R9 2.08219 -0.00001 0.00000 -0.00002 -0.00002 2.08217 R10 2.07804 -0.00002 0.00000 -0.00003 -0.00003 2.07801 R11 2.07914 -0.00001 0.00000 -0.00001 -0.00001 2.07913 R12 2.61351 -0.00010 0.00000 -0.00047 -0.00047 2.61304 R13 4.47416 0.00003 0.00000 0.00117 0.00117 4.47533 R14 2.07802 -0.00001 0.00000 -0.00003 -0.00003 2.07798 R15 2.07907 0.00001 0.00000 0.00004 0.00004 2.07912 R16 4.47467 0.00008 0.00000 0.00270 0.00270 4.47737 A1 2.09455 0.00013 0.00000 -0.00007 -0.00007 2.09448 A2 2.11572 -0.00007 0.00000 0.00076 0.00076 2.11648 A3 2.00399 -0.00007 0.00000 -0.00144 -0.00144 2.00255 A4 2.09445 -0.00001 0.00000 -0.00007 -0.00007 2.09439 A5 2.11689 -0.00002 0.00000 -0.00039 -0.00040 2.11649 A6 2.00131 0.00005 0.00000 0.00112 0.00112 2.00243 A7 2.09108 -0.00030 0.00000 -0.00255 -0.00255 2.08852 A8 2.11430 0.00005 0.00000 0.00046 0.00046 2.11476 A9 2.06446 0.00024 0.00000 0.00207 0.00207 2.06653 A10 2.11466 0.00009 0.00000 0.00010 0.00009 2.11475 A11 2.09028 -0.00028 0.00000 -0.00178 -0.00178 2.08850 A12 2.06464 0.00019 0.00000 0.00189 0.00189 2.06653 A13 2.01149 0.00003 0.00000 0.00013 0.00013 2.01162 A14 2.09506 -0.00003 0.00000 -0.00016 -0.00016 2.09490 A15 2.05424 -0.00008 0.00000 0.00283 0.00283 2.05707 A16 2.09369 0.00000 0.00000 0.00044 0.00044 2.09414 A17 1.28494 -0.00006 0.00000 0.00233 0.00233 1.28727 A18 1.72686 0.00013 0.00000 -0.00522 -0.00523 1.72163 A19 2.09447 -0.00008 0.00000 0.00051 0.00052 2.09499 A20 2.09479 0.00003 0.00000 -0.00053 -0.00052 2.09427 A21 1.71487 0.00019 0.00000 0.00627 0.00625 1.72112 A22 2.01164 0.00004 0.00000 0.00029 0.00028 2.01192 A23 2.06135 -0.00007 0.00000 -0.00430 -0.00429 2.05706 A24 1.29038 -0.00009 0.00000 -0.00374 -0.00373 1.28665 A25 1.10773 0.00008 0.00000 -0.00036 -0.00035 1.10737 A26 1.10850 0.00007 0.00000 -0.00089 -0.00088 1.10762 D1 0.01230 -0.00002 0.00000 0.00041 0.00041 0.01271 D2 -2.95143 0.00002 0.00000 0.00034 0.00035 -2.95108 D3 -2.71881 0.00002 0.00000 0.00287 0.00287 -2.71594 D4 0.60064 0.00006 0.00000 0.00280 0.00280 0.60345 D5 -1.74816 0.00017 0.00000 -0.00111 -0.00110 -1.74925 D6 1.78402 0.00017 0.00000 0.00096 0.00097 1.78499 D7 2.95148 -0.00006 0.00000 -0.00008 -0.00008 2.95140 D8 -0.01060 -0.00007 0.00000 -0.00159 -0.00159 -0.01220 D9 -0.60573 -0.00001 0.00000 0.00203 0.00203 -0.60371 D10 2.71537 -0.00002 0.00000 0.00052 0.00051 2.71588 D11 1.75172 -0.00009 0.00000 -0.00200 -0.00201 1.74971 D12 -1.78482 -0.00006 0.00000 -0.00024 -0.00025 -1.78507 D13 -0.00105 -0.00004 0.00000 0.00147 0.00147 0.00042 D14 2.96360 -0.00008 0.00000 0.00260 0.00260 2.96619 D15 -2.96742 0.00006 0.00000 0.00186 0.00186 -2.96556 D16 -0.00277 0.00002 0.00000 0.00299 0.00299 0.00022 D17 -0.00933 0.00004 0.00000 0.00871 0.00871 -0.00061 D18 2.68770 0.00002 0.00000 0.00948 0.00948 2.69718 D19 -2.26619 0.00003 0.00000 0.00867 0.00867 -2.25752 D20 -2.70463 0.00002 0.00000 0.00762 0.00762 -2.69701 D21 -0.00760 0.00000 0.00000 0.00839 0.00839 0.00079 D22 1.32170 0.00001 0.00000 0.00757 0.00757 1.32927 D23 2.24887 0.00003 0.00000 0.00782 0.00782 2.25670 D24 -1.33729 0.00001 0.00000 0.00859 0.00859 -1.32870 D25 -0.00799 0.00001 0.00000 0.00777 0.00778 -0.00021 D26 0.25397 -0.00008 0.00000 -0.01216 -0.01216 0.24181 D27 2.18006 -0.00006 0.00000 -0.01130 -0.01129 2.16877 D28 -2.03091 -0.00009 0.00000 -0.00950 -0.00949 -2.04040 D29 2.05097 -0.00005 0.00000 -0.00964 -0.00965 2.04132 D30 -0.22787 -0.00006 0.00000 -0.01271 -0.01270 -0.24057 D31 -2.15580 -0.00007 0.00000 -0.01177 -0.01179 -2.16758 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.023213 0.001800 NO RMS Displacement 0.006678 0.001200 NO Predicted change in Energy=-5.121012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546244 -0.091218 -0.163150 2 6 0 0.624811 2.581131 -0.085567 3 6 0 1.979127 0.841538 -1.086161 4 1 0 2.816062 0.595058 -1.759075 5 6 0 1.523573 2.162195 -1.047989 6 1 0 2.018685 2.906237 -1.692432 7 1 0 0.415702 3.652420 0.041735 8 1 0 2.043920 -1.068562 -0.094734 9 6 0 1.759965 2.158044 1.653168 10 1 0 2.448175 2.984798 1.425048 11 1 0 0.899209 2.424373 2.284574 12 6 0 2.211236 0.851540 1.615246 13 1 0 3.258459 0.638265 1.356392 14 1 0 1.709022 0.078542 2.215865 15 1 0 0.519921 -0.068099 0.234157 16 1 0 -0.162053 1.910312 0.291899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827809 0.000000 3 C 1.381800 2.421062 0.000000 4 H 2.151834 3.398043 1.101828 0.000000 5 C 2.421016 1.381860 1.397541 2.152228 0.000000 6 H 3.398034 2.151882 2.152234 2.445771 1.101836 7 H 3.915983 1.098905 3.408446 4.283935 2.153055 8 H 1.098893 3.915893 2.153046 2.476664 3.408408 9 C 2.898942 2.119145 3.047153 3.898931 2.711484 10 H 3.577391 2.401991 3.334627 3.998104 2.765407 11 H 3.569062 2.391116 3.877298 4.834440 3.400668 12 C 2.119835 2.898446 2.711378 3.437679 3.046886 13 H 2.402672 3.576321 2.764792 3.147017 3.333652 14 H 2.390613 3.568621 3.399778 4.158422 3.876692 15 H 1.100784 2.670514 2.167940 3.112076 2.761418 16 H 2.670480 1.100743 2.761517 3.847798 2.167967 6 7 8 9 10 6 H 0.000000 7 H 2.476627 0.000000 8 H 4.283959 4.995737 0.000000 9 C 3.437989 2.576222 3.680595 0.000000 10 H 3.147907 2.547591 4.347745 1.099634 0.000000 11 H 4.159568 2.602346 4.378592 1.100230 1.857998 12 C 3.898665 3.680327 2.576591 1.382763 2.154786 13 H 3.997007 4.346806 2.548358 2.154829 2.483443 14 H 4.833895 4.378598 2.601322 2.154890 3.101300 15 H 3.847690 3.726949 1.852477 2.916678 3.802179 16 H 3.112083 1.852383 3.726861 2.368243 3.041683 11 12 13 14 15 11 H 0.000000 12 C 2.154813 0.000000 13 H 3.101252 1.099621 0.000000 14 H 2.482627 1.100222 1.858154 0.000000 15 H 3.249690 2.369323 3.042688 2.315736 0.000000 16 H 2.315445 2.916289 3.801467 3.249299 2.093450 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 0.386762 -1.413232 -0.512602 2 6 0 0.380909 1.414571 -0.512348 3 6 0 1.256418 -0.696402 0.286913 4 1 0 1.845946 -1.219356 1.056979 5 6 0 1.253712 0.701136 0.286877 6 1 0 1.841383 1.226410 1.056794 7 1 0 0.267146 2.498350 -0.370662 8 1 0 0.276861 -2.497378 -0.370781 9 6 0 -1.457517 0.688685 0.251887 10 1 0 -1.303635 1.239713 1.190972 11 1 0 -2.003546 1.237111 -0.530154 12 6 0 -1.454740 -0.694075 0.252500 13 1 0 -1.298082 -1.243724 1.191921 14 1 0 -1.997900 -1.245510 -0.529412 15 1 0 0.091610 -1.046581 -1.507679 16 1 0 0.086955 1.046864 -1.507343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772004 3.8576587 2.4543098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003733440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 0.000079 -0.000357 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654873889 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073176 -0.000070118 -0.000031518 2 6 0.000012526 0.000100759 -0.000072408 3 6 -0.000095403 -0.000037752 -0.000035771 4 1 0.000024965 0.000009287 0.000040495 5 6 -0.000097541 -0.000000023 -0.000003332 6 1 0.000021047 0.000001986 0.000046355 7 1 0.000000902 -0.000001243 -0.000015935 8 1 -0.000009746 -0.000004320 -0.000023444 9 6 0.000046473 0.000060662 0.000107872 10 1 0.000020109 -0.000014145 -0.000021328 11 1 -0.000024626 -0.000001852 -0.000018237 12 6 -0.000002820 -0.000061196 0.000041145 13 1 -0.000006019 0.000016744 -0.000015452 14 1 0.000008037 0.000001981 0.000016004 15 1 0.000033975 0.000019651 0.000000401 16 1 -0.000005054 -0.000020422 -0.000014846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107872 RMS 0.000041337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125838 RMS 0.000036839 Search for a saddle point. Step number 32 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0 0 0 Eigenvalues --- -0.27948 0.00321 0.01283 0.01799 0.01867 Eigenvalues --- 0.02030 0.02249 0.02488 0.02859 0.03222 Eigenvalues --- 0.03740 0.03984 0.04391 0.04819 0.04956 Eigenvalues --- 0.06649 0.07303 0.07925 0.09410 0.09554 Eigenvalues --- 0.10397 0.10545 0.10967 0.11124 0.11698 Eigenvalues --- 0.13449 0.19166 0.23122 0.31213 0.31298 Eigenvalues --- 0.32062 0.32297 0.33690 0.34396 0.36190 Eigenvalues --- 0.37354 0.40312 0.41616 0.49473 0.52330 Eigenvalues --- 0.58484 0.65474 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 0.44522 0.43385 0.29266 -0.25387 0.24992 R8 R1 D4 D9 R4 1 0.20315 -0.18566 -0.18418 0.18418 -0.17150 RFO step: Lambda0=8.972361665D-08 Lambda=-3.26134205D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044088 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00001 0.00000 -0.00002 -0.00002 2.61121 R2 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07658 R3 2.08018 -0.00001 0.00000 -0.00007 -0.00007 2.08011 R4 2.61134 -0.00005 0.00000 -0.00006 -0.00006 2.61128 R5 2.07663 0.00000 0.00000 0.00000 0.00000 2.07663 R6 2.08010 0.00001 0.00000 0.00001 0.00001 2.08011 R7 2.08215 -0.00001 0.00000 0.00002 0.00002 2.08218 R8 2.64097 0.00006 0.00000 -0.00006 -0.00006 2.64091 R9 2.08217 -0.00002 0.00000 -0.00001 -0.00001 2.08216 R10 2.07801 0.00001 0.00000 0.00002 0.00002 2.07802 R11 2.07913 0.00001 0.00000 0.00000 0.00000 2.07914 R12 2.61304 0.00006 0.00000 0.00023 0.00023 2.61328 R13 4.47533 0.00007 0.00000 0.00025 0.00025 4.47558 R14 2.07798 -0.00001 0.00000 0.00000 0.00000 2.07799 R15 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R16 4.47737 0.00003 0.00000 -0.00052 -0.00052 4.47685 A1 2.09448 0.00002 0.00000 0.00003 0.00003 2.09451 A2 2.11648 -0.00007 0.00000 -0.00026 -0.00025 2.11622 A3 2.00255 0.00004 0.00000 0.00010 0.00010 2.00264 A4 2.09439 0.00001 0.00000 -0.00012 -0.00012 2.09427 A5 2.11649 -0.00006 0.00000 -0.00001 -0.00001 2.11648 A6 2.00243 0.00004 0.00000 0.00005 0.00005 2.00248 A7 2.08852 -0.00005 0.00000 -0.00016 -0.00016 2.08836 A8 2.11476 0.00008 0.00000 0.00012 0.00012 2.11488 A9 2.06653 -0.00003 0.00000 -0.00006 -0.00006 2.06647 A10 2.11475 0.00008 0.00000 0.00017 0.00017 2.11492 A11 2.08850 -0.00005 0.00000 -0.00022 -0.00022 2.08828 A12 2.06653 -0.00003 0.00000 -0.00003 -0.00003 2.06650 A13 2.01162 0.00002 0.00000 0.00019 0.00019 2.01181 A14 2.09490 -0.00004 0.00000 -0.00022 -0.00022 2.09469 A15 2.05707 -0.00001 0.00000 0.00034 0.00034 2.05741 A16 2.09414 0.00003 0.00000 0.00002 0.00002 2.09415 A17 1.28727 -0.00002 0.00000 -0.00008 -0.00008 1.28719 A18 1.72163 0.00004 0.00000 -0.00017 -0.00017 1.72146 A19 2.09499 -0.00005 0.00000 -0.00018 -0.00018 2.09481 A20 2.09427 0.00003 0.00000 -0.00005 -0.00005 2.09422 A21 1.72112 0.00004 0.00000 0.00030 0.00030 1.72142 A22 2.01192 0.00001 0.00000 0.00005 0.00005 2.01197 A23 2.05706 -0.00002 0.00000 -0.00003 -0.00003 2.05703 A24 1.28665 0.00000 0.00000 0.00017 0.00017 1.28682 A25 1.10737 0.00013 0.00000 0.00008 0.00008 1.10746 A26 1.10762 0.00012 0.00000 -0.00016 -0.00016 1.10746 D1 0.01271 -0.00004 0.00000 -0.00088 -0.00088 0.01183 D2 -2.95108 -0.00001 0.00000 -0.00019 -0.00019 -2.95127 D3 -2.71594 -0.00003 0.00000 -0.00054 -0.00054 -2.71649 D4 0.60345 0.00000 0.00000 0.00014 0.00014 0.60359 D5 -1.74925 0.00000 0.00000 -0.00006 -0.00006 -1.74932 D6 1.78499 0.00001 0.00000 0.00026 0.00026 1.78525 D7 2.95140 0.00000 0.00000 0.00018 0.00018 2.95158 D8 -0.01220 0.00002 0.00000 0.00067 0.00067 -0.01152 D9 -0.60371 0.00000 0.00000 -0.00003 -0.00003 -0.60374 D10 2.71588 0.00002 0.00000 0.00046 0.00046 2.71634 D11 1.74971 0.00000 0.00000 -0.00017 -0.00017 1.74953 D12 -1.78507 -0.00001 0.00000 -0.00041 -0.00041 -1.78548 D13 0.00042 -0.00001 0.00000 -0.00008 -0.00008 0.00034 D14 2.96619 -0.00003 0.00000 -0.00059 -0.00059 2.96561 D15 -2.96556 0.00002 0.00000 0.00061 0.00061 -2.96495 D16 0.00022 0.00000 0.00000 0.00010 0.00010 0.00032 D17 -0.00061 0.00000 0.00000 0.00047 0.00047 -0.00015 D18 2.69718 0.00000 0.00000 0.00001 0.00001 2.69719 D19 -2.25752 0.00002 0.00000 0.00037 0.00037 -2.25715 D20 -2.69701 -0.00001 0.00000 0.00045 0.00045 -2.69656 D21 0.00079 -0.00002 0.00000 -0.00001 -0.00001 0.00078 D22 1.32927 0.00000 0.00000 0.00035 0.00035 1.32962 D23 2.25670 -0.00001 0.00000 0.00064 0.00064 2.25733 D24 -1.32870 -0.00001 0.00000 0.00018 0.00018 -1.32852 D25 -0.00021 0.00001 0.00000 0.00054 0.00054 0.00032 D26 0.24181 0.00000 0.00000 -0.00069 -0.00069 0.24112 D27 2.16877 0.00001 0.00000 -0.00055 -0.00055 2.16822 D28 -2.04040 0.00003 0.00000 -0.00049 -0.00049 -2.04088 D29 2.04132 -0.00005 0.00000 -0.00049 -0.00049 2.04083 D30 -0.24057 -0.00001 0.00000 -0.00048 -0.00048 -0.24105 D31 -2.16758 -0.00002 0.00000 -0.00062 -0.00062 -2.16820 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.182131D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3975 -DE/DX = 0.0001 ! ! R9 R(5,6) 1.1018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3828 -DE/DX = 0.0001 ! ! R13 R(9,16) 2.3682 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.0996 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,15) 2.3693 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.0049 -DE/DX = 0.0 ! ! A2 A(3,1,15) 121.2653 -DE/DX = -0.0001 ! ! A3 A(8,1,15) 114.7375 -DE/DX = 0.0 ! ! A4 A(5,2,7) 119.9997 -DE/DX = 0.0 ! ! A5 A(5,2,16) 121.266 -DE/DX = -0.0001 ! ! A6 A(7,2,16) 114.7309 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6635 -DE/DX = 0.0 ! ! A8 A(1,3,5) 121.1668 -DE/DX = 0.0001 ! ! A9 A(4,3,5) 118.4034 -DE/DX = 0.0 ! ! A10 A(2,5,3) 121.1662 -DE/DX = 0.0001 ! ! A11 A(2,5,6) 119.6624 -DE/DX = 0.0 ! ! A12 A(3,5,6) 118.4033 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.2576 -DE/DX = 0.0 ! ! A14 A(10,9,12) 120.0292 -DE/DX = 0.0 ! ! A15 A(10,9,16) 117.8614 -DE/DX = 0.0 ! ! A16 A(11,9,12) 119.9852 -DE/DX = 0.0 ! ! A17 A(11,9,16) 73.7552 -DE/DX = 0.0 ! ! A18 A(12,9,16) 98.6421 -DE/DX = 0.0 ! ! A19 A(9,12,13) 120.0342 -DE/DX = 0.0 ! ! A20 A(9,12,14) 119.993 -DE/DX = 0.0 ! ! A21 A(9,12,15) 98.613 -DE/DX = 0.0 ! ! A22 A(13,12,14) 115.2744 -DE/DX = 0.0 ! ! A23 A(13,12,15) 117.8608 -DE/DX = 0.0 ! ! A24 A(14,12,15) 73.7197 -DE/DX = 0.0 ! ! A25 A(1,15,12) 63.4479 -DE/DX = 0.0001 ! ! A26 A(2,16,9) 63.4618 -DE/DX = 0.0001 ! ! D1 D(8,1,3,4) 0.7282 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -169.0847 -DE/DX = 0.0 ! ! D3 D(15,1,3,4) -155.612 -DE/DX = 0.0 ! ! D4 D(15,1,3,5) 34.575 -DE/DX = 0.0 ! ! D5 D(3,1,15,12) -100.2249 -DE/DX = 0.0 ! ! D6 D(8,1,15,12) 102.2721 -DE/DX = 0.0 ! ! D7 D(7,2,5,3) 169.1027 -DE/DX = 0.0 ! ! D8 D(7,2,5,6) -0.6987 -DE/DX = 0.0 ! ! D9 D(16,2,5,3) -34.5898 -DE/DX = 0.0 ! ! D10 D(16,2,5,6) 155.6087 -DE/DX = 0.0 ! ! D11 D(5,2,16,9) 100.2508 -DE/DX = 0.0 ! ! D12 D(7,2,16,9) -102.2772 -DE/DX = 0.0 ! ! D13 D(1,3,5,2) 0.024 -DE/DX = 0.0 ! ! D14 D(1,3,5,6) 169.9504 -DE/DX = 0.0 ! ! D15 D(4,3,5,2) -169.9138 -DE/DX = 0.0 ! ! D16 D(4,3,5,6) 0.0125 -DE/DX = 0.0 ! ! D17 D(10,9,12,13) -0.0351 -DE/DX = 0.0 ! ! D18 D(10,9,12,14) 154.5371 -DE/DX = 0.0 ! ! D19 D(10,9,12,15) -129.3464 -DE/DX = 0.0 ! ! D20 D(11,9,12,13) -154.5272 -DE/DX = 0.0 ! ! D21 D(11,9,12,14) 0.045 -DE/DX = 0.0 ! ! D22 D(11,9,12,15) 76.1615 -DE/DX = 0.0 ! ! D23 D(16,9,12,13) 129.2991 -DE/DX = 0.0 ! ! D24 D(16,9,12,14) -76.1287 -DE/DX = 0.0 ! ! D25 D(16,9,12,15) -0.0121 -DE/DX = 0.0 ! ! D26 D(10,9,16,2) 13.8547 -DE/DX = 0.0 ! ! D27 D(11,9,16,2) 124.2614 -DE/DX = 0.0 ! ! D28 D(12,9,16,2) -116.906 -DE/DX = 0.0 ! ! D29 D(9,12,15,1) 116.9591 -DE/DX = 0.0 ! ! D30 D(13,12,15,1) -13.7835 -DE/DX = 0.0 ! ! D31 D(14,12,15,1) -124.1933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546244 -0.091218 -0.163150 2 6 0 0.624811 2.581131 -0.085567 3 6 0 1.979127 0.841538 -1.086161 4 1 0 2.816062 0.595058 -1.759075 5 6 0 1.523573 2.162195 -1.047989 6 1 0 2.018685 2.906237 -1.692432 7 1 0 0.415702 3.652420 0.041735 8 1 0 2.043920 -1.068562 -0.094734 9 6 0 1.759965 2.158044 1.653168 10 1 0 2.448175 2.984798 1.425048 11 1 0 0.899209 2.424373 2.284574 12 6 0 2.211236 0.851540 1.615246 13 1 0 3.258459 0.638265 1.356392 14 1 0 1.709022 0.078542 2.215865 15 1 0 0.519921 -0.068099 0.234157 16 1 0 -0.162053 1.910312 0.291899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827809 0.000000 3 C 1.381800 2.421062 0.000000 4 H 2.151834 3.398043 1.101828 0.000000 5 C 2.421016 1.381860 1.397541 2.152228 0.000000 6 H 3.398034 2.151882 2.152234 2.445771 1.101836 7 H 3.915983 1.098905 3.408446 4.283935 2.153055 8 H 1.098893 3.915893 2.153046 2.476664 3.408408 9 C 2.898942 2.119145 3.047153 3.898931 2.711484 10 H 3.577391 2.401991 3.334627 3.998104 2.765407 11 H 3.569062 2.391116 3.877298 4.834440 3.400668 12 C 2.119835 2.898446 2.711378 3.437679 3.046886 13 H 2.402672 3.576321 2.764792 3.147017 3.333652 14 H 2.390613 3.568621 3.399778 4.158422 3.876692 15 H 1.100784 2.670514 2.167940 3.112076 2.761418 16 H 2.670480 1.100743 2.761517 3.847798 2.167967 6 7 8 9 10 6 H 0.000000 7 H 2.476627 0.000000 8 H 4.283959 4.995737 0.000000 9 C 3.437989 2.576222 3.680595 0.000000 10 H 3.147907 2.547591 4.347745 1.099634 0.000000 11 H 4.159568 2.602346 4.378592 1.100230 1.857998 12 C 3.898665 3.680327 2.576591 1.382763 2.154786 13 H 3.997007 4.346806 2.548358 2.154829 2.483443 14 H 4.833895 4.378598 2.601322 2.154890 3.101300 15 H 3.847690 3.726949 1.852477 2.916678 3.802179 16 H 3.112083 1.852383 3.726861 2.368243 3.041683 11 12 13 14 15 11 H 0.000000 12 C 2.154813 0.000000 13 H 3.101252 1.099621 0.000000 14 H 2.482627 1.100222 1.858154 0.000000 15 H 3.249690 2.369323 3.042688 2.315736 0.000000 16 H 2.315445 2.916289 3.801467 3.249299 2.093450 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 0.386762 -1.413232 -0.512602 2 6 0 0.380909 1.414571 -0.512348 3 6 0 1.256418 -0.696402 0.286913 4 1 0 1.845946 -1.219356 1.056979 5 6 0 1.253712 0.701136 0.286877 6 1 0 1.841383 1.226410 1.056794 7 1 0 0.267146 2.498350 -0.370662 8 1 0 0.276861 -2.497378 -0.370781 9 6 0 -1.457517 0.688685 0.251887 10 1 0 -1.303635 1.239713 1.190972 11 1 0 -2.003546 1.237111 -0.530154 12 6 0 -1.454740 -0.694075 0.252500 13 1 0 -1.298082 -1.243724 1.191921 14 1 0 -1.997900 -1.245510 -0.529412 15 1 0 0.091610 -1.046581 -1.507679 16 1 0 0.086955 1.046864 -1.507343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772004 3.8576587 2.4543098 ********************************************************************** 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 -- -1.36477 -1.17085 -1.10547 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68411 -0.61837 -0.58400 -0.53130 -0.51044 Alpha occ. eigenvalues -- -0.49726 -0.46892 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32391 Alpha virt. eigenvalues -- 0.02314 0.03380 0.10686 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20547 0.20739 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169257 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165051 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165183 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878488 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212137 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895423 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212160 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 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.891958 0.000000 0.000000 0.000000 14 H 0.000000 0.895386 0.000000 0.000000 15 H 0.000000 0.000000 0.890028 0.000000 16 H 0.000000 0.000000 0.000000 0.890050 Mulliken charges: 1 1 C -0.169257 2 C -0.169129 3 C -0.165051 4 H 0.121510 5 C -0.165183 6 H 0.121512 7 H 0.102355 8 H 0.102372 9 C -0.212137 10 H 0.108013 11 H 0.104577 12 C -0.212160 13 H 0.108042 14 H 0.104614 15 H 0.109972 16 H 0.109950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043086 2 C 0.043176 3 C -0.043541 5 C -0.043671 9 C 0.000453 12 C 0.000497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5447 Y= -0.0013 Z= -0.1276 Tot= 0.5595 N-N= 1.422003733440D+02 E-N=-2.403683631343D+02 KE=-2.140088863641D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C6H10|JX1011|03-Dec-2013|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,1.5462435803,-0.0912176267,-0.1631500723|C,0.6248111976,2 .5811310139,-0.085566779|C,1.9791270931,0.8415382065,-1.0861606094|H,2 .8160618978,0.5950582898,-1.7590747216|C,1.5235729945,2.1621946607,-1. 0479886264|H,2.0186854077,2.9062365024,-1.6924324929|H,0.4157021736,3. 6524197621,0.0417352654|H,2.0439200036,-1.0685622414,-0.0947343891|C,1 .7599650711,2.1580436577,1.6531678795|H,2.448175282,2.9847979074,1.425 0484597|H,0.8992090466,2.4243725253,2.2845741958|C,2.2112364108,0.8515 404546,1.6152457474|H,3.2584590799,0.6382647527,1.3563918917|H,1.70902 23201,0.0785420995,2.2158650487|H,0.5199207691,-0.0680993841,0.2341574 993|H,-0.1620526579,1.9103115895,0.2918994231||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.1116549|RMSD=7.061e-009|RMSF=4.134e-005|Dipole=-0.026 0657,-0.015392,0.2180186|PG=C01 [X(C6H10)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:17:49 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5462435803,-0.0912176267,-0.1631500723 C,0,0.6248111976,2.5811310139,-0.085566779 C,0,1.9791270931,0.8415382065,-1.0861606094 H,0,2.8160618978,0.5950582898,-1.7590747216 C,0,1.5235729945,2.1621946607,-1.0479886264 H,0,2.0186854077,2.9062365024,-1.6924324929 H,0,0.4157021736,3.6524197621,0.0417352654 H,0,2.0439200036,-1.0685622414,-0.0947343891 C,0,1.7599650711,2.1580436577,1.6531678795 H,0,2.448175282,2.9847979074,1.4250484597 H,0,0.8992090466,2.4243725253,2.2845741958 C,0,2.2112364108,0.8515404546,1.6152457474 H,0,3.2584590799,0.6382647527,1.3563918917 H,0,1.7090223201,0.0785420995,2.2158650487 H,0,0.5199207691,-0.0680993841,0.2341574993 H,0,-0.1620526579,1.9103115895,0.2918994231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3819 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3828 calculate D2E/DX2 analytically ! ! R13 R(9,16) 2.3682 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,15) 2.3693 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.0049 calculate D2E/DX2 analytically ! ! A2 A(3,1,15) 121.2653 calculate D2E/DX2 analytically ! ! A3 A(8,1,15) 114.7375 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 119.9997 calculate D2E/DX2 analytically ! ! A5 A(5,2,16) 121.266 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 114.7309 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.6635 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 121.1668 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 118.4034 calculate D2E/DX2 analytically ! ! A10 A(2,5,3) 121.1662 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 119.6624 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 118.4033 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 115.2576 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 120.0292 calculate D2E/DX2 analytically ! ! A15 A(10,9,16) 117.8614 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 119.9852 calculate D2E/DX2 analytically ! ! A17 A(11,9,16) 73.7552 calculate D2E/DX2 analytically ! ! A18 A(12,9,16) 98.6421 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 120.0342 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 119.993 calculate D2E/DX2 analytically ! ! A21 A(9,12,15) 98.613 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 115.2744 calculate D2E/DX2 analytically ! ! A23 A(13,12,15) 117.8608 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 73.7197 calculate D2E/DX2 analytically ! ! A25 A(1,15,12) 63.4479 calculate D2E/DX2 analytically ! ! A26 A(2,16,9) 63.4618 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) 0.7282 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -169.0847 calculate D2E/DX2 analytically ! ! D3 D(15,1,3,4) -155.612 calculate D2E/DX2 analytically ! ! D4 D(15,1,3,5) 34.575 calculate D2E/DX2 analytically ! ! D5 D(3,1,15,12) -100.2249 calculate D2E/DX2 analytically ! ! D6 D(8,1,15,12) 102.2721 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,3) 169.1027 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,6) -0.6987 calculate D2E/DX2 analytically ! ! D9 D(16,2,5,3) -34.5898 calculate D2E/DX2 analytically ! ! D10 D(16,2,5,6) 155.6087 calculate D2E/DX2 analytically ! ! D11 D(5,2,16,9) 100.2508 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,9) -102.2772 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,2) 0.024 calculate D2E/DX2 analytically ! ! D14 D(1,3,5,6) 169.9504 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,2) -169.9138 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,6) 0.0125 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) -0.0351 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) 154.5371 calculate D2E/DX2 analytically ! ! D19 D(10,9,12,15) -129.3464 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,13) -154.5272 calculate D2E/DX2 analytically ! ! D21 D(11,9,12,14) 0.045 calculate D2E/DX2 analytically ! ! D22 D(11,9,12,15) 76.1615 calculate D2E/DX2 analytically ! ! D23 D(16,9,12,13) 129.2991 calculate D2E/DX2 analytically ! ! D24 D(16,9,12,14) -76.1287 calculate D2E/DX2 analytically ! ! D25 D(16,9,12,15) -0.0121 calculate D2E/DX2 analytically ! ! D26 D(10,9,16,2) 13.8547 calculate D2E/DX2 analytically ! ! D27 D(11,9,16,2) 124.2614 calculate D2E/DX2 analytically ! ! D28 D(12,9,16,2) -116.906 calculate D2E/DX2 analytically ! ! D29 D(9,12,15,1) 116.9591 calculate D2E/DX2 analytically ! ! D30 D(13,12,15,1) -13.7835 calculate D2E/DX2 analytically ! ! D31 D(14,12,15,1) -124.1933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546244 -0.091218 -0.163150 2 6 0 0.624811 2.581131 -0.085567 3 6 0 1.979127 0.841538 -1.086161 4 1 0 2.816062 0.595058 -1.759075 5 6 0 1.523573 2.162195 -1.047989 6 1 0 2.018685 2.906237 -1.692432 7 1 0 0.415702 3.652420 0.041735 8 1 0 2.043920 -1.068562 -0.094734 9 6 0 1.759965 2.158044 1.653168 10 1 0 2.448175 2.984798 1.425048 11 1 0 0.899209 2.424373 2.284574 12 6 0 2.211236 0.851540 1.615246 13 1 0 3.258459 0.638265 1.356392 14 1 0 1.709022 0.078542 2.215865 15 1 0 0.519921 -0.068099 0.234157 16 1 0 -0.162053 1.910312 0.291899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.827809 0.000000 3 C 1.381800 2.421062 0.000000 4 H 2.151834 3.398043 1.101828 0.000000 5 C 2.421016 1.381860 1.397541 2.152228 0.000000 6 H 3.398034 2.151882 2.152234 2.445771 1.101836 7 H 3.915983 1.098905 3.408446 4.283935 2.153055 8 H 1.098893 3.915893 2.153046 2.476664 3.408408 9 C 2.898942 2.119145 3.047153 3.898931 2.711484 10 H 3.577391 2.401991 3.334627 3.998104 2.765407 11 H 3.569062 2.391116 3.877298 4.834440 3.400668 12 C 2.119835 2.898446 2.711378 3.437679 3.046886 13 H 2.402672 3.576321 2.764792 3.147017 3.333652 14 H 2.390613 3.568621 3.399778 4.158422 3.876692 15 H 1.100784 2.670514 2.167940 3.112076 2.761418 16 H 2.670480 1.100743 2.761517 3.847798 2.167967 6 7 8 9 10 6 H 0.000000 7 H 2.476627 0.000000 8 H 4.283959 4.995737 0.000000 9 C 3.437989 2.576222 3.680595 0.000000 10 H 3.147907 2.547591 4.347745 1.099634 0.000000 11 H 4.159568 2.602346 4.378592 1.100230 1.857998 12 C 3.898665 3.680327 2.576591 1.382763 2.154786 13 H 3.997007 4.346806 2.548358 2.154829 2.483443 14 H 4.833895 4.378598 2.601322 2.154890 3.101300 15 H 3.847690 3.726949 1.852477 2.916678 3.802179 16 H 3.112083 1.852383 3.726861 2.368243 3.041683 11 12 13 14 15 11 H 0.000000 12 C 2.154813 0.000000 13 H 3.101252 1.099621 0.000000 14 H 2.482627 1.100222 1.858154 0.000000 15 H 3.249690 2.369323 3.042688 2.315736 0.000000 16 H 2.315445 2.916289 3.801467 3.249299 2.093450 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 0.386762 -1.413232 -0.512602 2 6 0 0.380909 1.414571 -0.512348 3 6 0 1.256418 -0.696402 0.286913 4 1 0 1.845946 -1.219356 1.056979 5 6 0 1.253712 0.701136 0.286877 6 1 0 1.841383 1.226410 1.056794 7 1 0 0.267146 2.498350 -0.370662 8 1 0 0.276861 -2.497378 -0.370781 9 6 0 -1.457517 0.688685 0.251887 10 1 0 -1.303635 1.239713 1.190972 11 1 0 -2.003546 1.237111 -0.530154 12 6 0 -1.454740 -0.694075 0.252500 13 1 0 -1.298082 -1.243724 1.191921 14 1 0 -1.997900 -1.245510 -0.529412 15 1 0 0.091610 -1.046581 -1.507679 16 1 0 0.086955 1.046864 -1.507343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772004 3.8576587 2.4543098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003733440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\tssssss.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654873889 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.25D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.26D-07 Max=1.86D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.55D-08 Max=4.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.93D-09 Max=6.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36477 -1.17085 -1.10547 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68411 -0.61837 -0.58400 -0.53130 -0.51044 Alpha occ. eigenvalues -- -0.49726 -0.46892 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32391 Alpha virt. eigenvalues -- 0.02314 0.03380 0.10686 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20547 0.20739 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169257 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165051 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165183 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878488 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897645 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897628 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212137 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895423 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212160 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 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.891958 0.000000 0.000000 0.000000 14 H 0.000000 0.895386 0.000000 0.000000 15 H 0.000000 0.000000 0.890028 0.000000 16 H 0.000000 0.000000 0.000000 0.890050 Mulliken charges: 1 1 C -0.169257 2 C -0.169129 3 C -0.165051 4 H 0.121510 5 C -0.165183 6 H 0.121512 7 H 0.102355 8 H 0.102372 9 C -0.212137 10 H 0.108013 11 H 0.104577 12 C -0.212160 13 H 0.108042 14 H 0.104614 15 H 0.109972 16 H 0.109950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043086 2 C 0.043176 3 C -0.043541 5 C -0.043671 9 C 0.000453 12 C 0.000497 APT charges: 1 1 C -0.033098 2 C -0.032858 3 C -0.168801 4 H 0.101580 5 C -0.169103 6 H 0.101608 7 H 0.067368 8 H 0.067353 9 C -0.129147 10 H 0.052490 11 H 0.064596 12 C -0.129059 13 H 0.052498 14 H 0.064638 15 H 0.044976 16 H 0.044920 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079231 2 C 0.079430 3 C -0.067222 5 C -0.067495 9 C -0.012061 12 C -0.011922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5447 Y= -0.0013 Z= -0.1276 Tot= 0.5595 N-N= 1.422003733440D+02 E-N=-2.403683631368D+02 KE=-2.140088863597D+01 Exact polarizability: 66.745 -0.017 74.359 8.407 0.020 41.026 Approx polarizability: 55.323 -0.014 63.264 7.318 0.016 28.368 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.4023 -6.5362 -2.8222 -0.9140 -0.0032 0.0111 Low frequencies --- 0.1545 147.0066 246.8124 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3294225 1.4061025 1.2390967 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.4023 147.0066 246.8124 Red. masses -- 6.2277 1.9527 4.8549 Frc consts -- 3.3493 0.0249 0.1742 IR Inten -- 5.6239 0.2691 0.3415 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 2 6 0.31 0.09 -0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 5 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 6 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 8 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 9 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 10 1 0.22 0.06 -0.09 -0.22 0.23 -0.29 -0.19 0.27 -0.02 11 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 12 6 -0.29 0.13 0.12 0.06 -0.02 0.17 0.03 0.23 0.03 13 1 0.22 -0.06 -0.09 0.21 0.23 0.29 0.20 0.27 0.02 14 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 15 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 16 1 -0.27 -0.08 0.16 0.10 0.12 0.02 -0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.4426 390.0940 422.0084 Red. masses -- 2.8249 2.8269 2.0647 Frc consts -- 0.1235 0.2535 0.2166 IR Inten -- 0.4653 0.0434 2.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.15 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 3 6 0.17 0.00 -0.09 0.10 0.00 0.06 -0.11 -0.03 0.12 4 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 5 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 6 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.01 -0.35 7 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 8 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 9 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 10 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 11 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 15 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 16 1 -0.12 0.12 0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0725 629.7304 685.2217 Red. masses -- 3.5554 2.0823 1.0989 Frc consts -- 0.5365 0.4865 0.3040 IR Inten -- 0.8479 0.5498 1.2906 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 -0.01 2 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 -0.01 3 6 -0.07 0.02 0.09 0.11 -0.11 0.12 -0.01 0.00 -0.02 4 1 -0.25 0.06 0.25 0.24 -0.03 0.06 -0.03 0.00 0.00 5 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 -0.01 0.00 -0.02 6 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 -0.05 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 -0.05 9 6 0.26 -0.03 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 0.06 11 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 0.38 -0.11 -0.29 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 0.02 0.00 0.05 13 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 14 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 15 1 0.02 0.18 0.02 0.08 0.48 0.19 0.01 0.03 -0.01 16 1 -0.02 0.18 -0.02 -0.09 0.48 -0.19 0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4249 816.6488 876.1074 Red. masses -- 1.1434 1.2523 1.0230 Frc consts -- 0.3584 0.4921 0.4626 IR Inten -- 20.2796 0.3657 0.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 2 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 -0.05 0.00 0.04 -0.07 -0.02 0.03 -0.01 0.00 0.00 6 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 10 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 11 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 13 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 -0.09 0.42 0.26 14 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 15 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 16 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.03 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.3467 923.2958 938.4800 Red. masses -- 1.2146 1.1521 1.0716 Frc consts -- 0.6009 0.5787 0.5561 IR Inten -- 2.2434 29.2291 0.9493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 2 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 4 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 5 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 6 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 7 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 8 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 11 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 12 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.03 0.14 14 1 0.28 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 15 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.05 0.00 -0.02 16 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.03 16 17 18 A A A Frequencies -- 984.3755 992.5429 1046.4129 Red. masses -- 1.4586 1.2842 1.0832 Frc consts -- 0.8327 0.7454 0.6988 IR Inten -- 4.6094 2.4717 1.3619 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 2 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 5 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 6 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 7 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 8 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 10 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 11 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 13 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 15 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.09 -0.15 16 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4750 1100.5955 1101.1010 Red. masses -- 1.5749 1.2123 1.3535 Frc consts -- 1.0993 0.8652 0.9669 IR Inten -- 0.1030 34.0299 1.3925 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.07 -0.03 -0.05 -0.04 0.06 0.01 2 6 -0.04 0.09 0.05 0.05 0.01 -0.04 0.06 0.06 -0.03 3 6 0.02 -0.06 0.08 0.00 0.00 0.02 0.02 -0.04 0.02 4 1 0.01 -0.21 -0.02 0.01 -0.02 0.00 0.00 -0.15 -0.04 5 6 -0.01 -0.06 -0.08 0.00 0.02 0.03 -0.02 -0.03 -0.01 6 1 -0.01 -0.21 0.02 0.01 0.07 -0.01 0.00 -0.13 0.04 7 1 -0.21 0.11 -0.36 -0.19 -0.04 0.12 -0.43 -0.01 0.01 8 1 0.21 0.11 0.36 -0.33 0.04 0.12 0.32 0.01 0.04 9 6 -0.04 -0.01 0.01 0.03 0.00 -0.02 0.09 0.02 -0.03 10 1 0.19 0.01 -0.04 -0.29 -0.10 0.10 -0.37 -0.06 0.10 11 1 0.12 0.04 -0.06 -0.25 -0.07 0.13 -0.33 -0.12 0.16 12 6 0.04 -0.01 -0.01 0.06 -0.01 -0.03 -0.07 0.01 0.02 13 1 -0.20 0.01 0.04 -0.40 0.11 0.12 0.22 -0.02 -0.05 14 1 -0.12 0.04 0.06 -0.36 0.11 0.18 0.21 -0.08 -0.10 15 1 -0.37 -0.22 -0.02 -0.37 0.08 0.13 0.17 -0.17 -0.12 16 1 0.37 -0.22 0.02 -0.29 -0.02 0.08 -0.31 -0.19 0.16 22 23 24 A A A Frequencies -- 1170.5915 1208.2585 1267.9670 Red. masses -- 1.4782 1.1961 1.1694 Frc consts -- 1.1934 1.0288 1.1077 IR Inten -- 0.0819 0.2410 0.4107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 3 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 5 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 6 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.27 0.56 -0.22 7 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 11 1 -0.12 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 15 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 16 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.8366 1371.0160 1393.1463 Red. masses -- 1.1955 1.2504 1.1026 Frc consts -- 1.2910 1.3848 1.2609 IR Inten -- 0.0219 0.4098 0.7315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 2 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 3 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 4 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 5 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 6 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 7 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.02 0.40 8 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 9 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 10 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.09 11 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 13 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.09 14 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6678 1484.3017 1540.8824 Red. masses -- 1.1156 1.8379 3.8019 Frc consts -- 1.2804 2.3857 5.3185 IR Inten -- 0.2950 0.9777 3.6796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 2 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 3 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 4 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.05 5 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 6 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.05 7 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 8 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 10 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 11 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 12 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 13 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 14 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 15 1 0.08 0.18 0.04 0.02 0.42 0.07 -0.19 0.03 0.08 16 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 -0.19 -0.03 0.08 31 32 33 A A A Frequencies -- 1689.7844 1720.4103 3144.6245 Red. masses -- 6.6523 8.8649 1.0978 Frc consts -- 11.1914 15.4592 6.3961 IR Inten -- 3.8916 0.0614 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 3 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 -0.07 -0.01 0.01 -0.05 0.04 -0.06 5 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 6 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 7 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 8 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 9 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 10 1 -0.01 -0.01 0.01 -0.03 0.03 -0.19 0.06 0.24 0.38 11 1 -0.05 -0.03 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.19 -0.06 0.24 -0.38 14 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.24 -0.26 -0.34 15 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 16 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 34 35 36 A A A Frequencies -- 3149.1528 3150.6408 3174.1565 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3912 6.3838 6.5805 IR Inten -- 3.0204 0.7663 7.6875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 0.01 -0.03 0.04 0.00 0.00 0.00 2 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 0.15 -0.13 0.19 0.18 -0.16 0.23 0.03 -0.03 0.04 5 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 6 1 0.13 0.12 0.17 -0.19 -0.17 -0.25 0.04 0.03 0.05 7 1 0.04 -0.29 -0.02 -0.04 0.29 0.02 0.01 -0.05 -0.01 8 1 0.04 0.32 -0.02 0.03 0.26 -0.02 0.01 0.05 -0.01 9 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 10 1 0.01 0.02 0.03 0.02 0.08 0.12 -0.05 -0.22 -0.33 11 1 0.03 -0.03 0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 13 1 0.00 -0.01 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 14 1 0.02 0.02 0.03 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 15 1 -0.17 0.19 -0.54 -0.13 0.15 -0.43 0.00 0.00 -0.02 16 1 -0.15 -0.17 -0.50 0.14 0.16 0.48 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6259 3183.5063 3187.3053 Red. masses -- 1.0850 1.0858 1.0508 Frc consts -- 6.4427 6.4836 6.2893 IR Inten -- 12.4343 42.2285 18.2780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 6 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 7 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 8 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 10 1 0.00 0.01 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 11 1 0.00 0.00 0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 13 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 14 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 15 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 16 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.9049 3197.8270 3198.5870 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3297 6.3558 6.3316 IR Inten -- 2.5195 4.4452 40.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 2 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 7 1 -0.05 0.46 0.07 -0.07 0.60 0.09 0.04 -0.37 -0.05 8 1 0.05 0.47 -0.07 -0.06 -0.61 0.09 -0.04 -0.35 0.05 9 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 10 1 -0.05 -0.16 -0.28 0.01 0.02 0.05 -0.06 -0.20 -0.35 11 1 0.14 -0.14 0.21 -0.04 0.04 -0.05 0.19 -0.18 0.28 12 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 13 1 0.05 -0.16 0.28 0.01 -0.03 0.06 0.06 -0.20 0.35 14 1 -0.14 -0.14 -0.21 -0.05 -0.04 -0.06 -0.19 -0.18 -0.27 15 1 0.08 -0.11 0.26 -0.08 0.13 -0.29 -0.06 0.08 -0.20 16 1 -0.08 -0.11 -0.26 -0.08 -0.13 -0.29 0.06 0.09 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.30491 467.83330 735.33554 X 0.99964 -0.00085 0.02693 Y 0.00085 1.00000 0.00006 Z -0.02693 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21007 0.18514 0.11779 Rotational constants (GHZ): 4.37720 3.85766 2.45431 1 imaginary frequencies ignored. Zero-point vibrational energy 371831.6 (Joules/Mol) 88.86988 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.51 355.11 391.98 561.26 607.18 (Kelvin) 728.12 906.04 985.88 1049.48 1174.97 1260.52 1318.42 1328.41 1350.26 1416.30 1428.05 1505.55 1566.07 1583.51 1584.24 1684.22 1738.41 1824.32 1947.87 1972.58 2004.42 2008.05 2135.58 2216.98 2431.22 2475.28 4524.41 4530.92 4533.06 4566.90 4567.57 4580.35 4585.82 4598.19 4600.95 4602.05 Zero-point correction= 0.141623 (Hartree/Particle) Thermal correction to Energy= 0.147800 Thermal correction to Enthalpy= 0.148744 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253278 Sum of electronic and thermal Energies= 0.259455 Sum of electronic and thermal Enthalpies= 0.260399 Sum of electronic and thermal Free Energies= 0.224018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.923 10.989 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.491 1.000 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207417D-51 -51.683155 -119.004861 Total V=0 0.287637D+14 13.458845 30.990135 Vib (Bot) 0.526386D-64 -64.278696 -148.007167 Vib (Bot) 1 0.138050D+01 0.140036 0.322446 Vib (Bot) 2 0.791958D+00 -0.101298 -0.233248 Vib (Bot) 3 0.708480D+00 -0.149673 -0.344634 Vib (Bot) 4 0.460194D+00 -0.337059 -0.776106 Vib (Bot) 5 0.415441D+00 -0.381491 -0.878415 Vib (Bot) 6 0.323008D+00 -0.490787 -1.130080 Vib (V=0) 0.729967D+01 0.863303 1.987829 Vib (V=0) 1 0.196826D+01 0.294082 0.677149 Vib (V=0) 2 0.143659D+01 0.157332 0.362271 Vib (V=0) 3 0.136715D+01 0.135815 0.312726 Vib (V=0) 4 0.117954D+01 0.071714 0.165127 Vib (V=0) 5 0.115007D+01 0.060724 0.139823 Vib (V=0) 6 0.109526D+01 0.039517 0.090991 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129744 11.811672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073176 -0.000070118 -0.000031520 2 6 0.000012525 0.000100759 -0.000072410 3 6 -0.000095403 -0.000037754 -0.000035771 4 1 0.000024965 0.000009287 0.000040495 5 6 -0.000097542 -0.000000021 -0.000003332 6 1 0.000021047 0.000001986 0.000046355 7 1 0.000000902 -0.000001243 -0.000015935 8 1 -0.000009746 -0.000004320 -0.000023444 9 6 0.000046474 0.000060662 0.000107873 10 1 0.000020109 -0.000014145 -0.000021328 11 1 -0.000024626 -0.000001852 -0.000018238 12 6 -0.000002820 -0.000061194 0.000041147 13 1 -0.000006019 0.000016743 -0.000015453 14 1 0.000008038 0.000001981 0.000016004 15 1 0.000033975 0.000019651 0.000000400 16 1 -0.000005054 -0.000020422 -0.000014845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107873 RMS 0.000041337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125839 RMS 0.000036839 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 --- -0.23910 0.00370 0.01297 0.01628 0.01785 Eigenvalues --- 0.01833 0.01956 0.02227 0.02435 0.03008 Eigenvalues --- 0.03306 0.03746 0.04232 0.04437 0.05758 Eigenvalues --- 0.06852 0.07200 0.07859 0.08965 0.09796 Eigenvalues --- 0.10137 0.10520 0.11157 0.11646 0.13165 Eigenvalues --- 0.14378 0.15578 0.18898 0.32145 0.34453 Eigenvalues --- 0.34903 0.35113 0.35544 0.36446 0.36647 Eigenvalues --- 0.37018 0.37407 0.37531 0.53178 0.62942 Eigenvalues --- 0.63877 0.76825 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R12 1 -0.41572 -0.41508 -0.27999 -0.27980 0.23741 D9 D4 R8 R4 R1 1 -0.21047 0.21031 -0.19918 0.17841 0.17826 Angle between quadratic step and forces= 69.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051466 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00001 0.00000 0.00012 0.00012 2.61134 R2 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R3 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R4 2.61134 -0.00005 0.00000 0.00000 0.00000 2.61134 R5 2.07663 0.00000 0.00000 -0.00004 -0.00004 2.07659 R6 2.08010 0.00001 0.00000 0.00004 0.00004 2.08015 R7 2.08215 -0.00001 0.00000 0.00003 0.00003 2.08218 R8 2.64097 0.00006 0.00000 -0.00012 -0.00012 2.64085 R9 2.08217 -0.00002 0.00000 0.00001 0.00001 2.08218 R10 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R11 2.07913 0.00001 0.00000 -0.00002 -0.00002 2.07911 R12 2.61304 0.00006 0.00000 0.00028 0.00028 2.61333 R13 4.47533 0.00007 0.00000 0.00095 0.00095 4.47628 R14 2.07798 -0.00001 0.00000 0.00003 0.00003 2.07801 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 4.47737 0.00003 0.00000 -0.00109 -0.00109 4.47628 A1 2.09448 0.00002 0.00000 -0.00010 -0.00010 2.09438 A2 2.11648 -0.00007 0.00000 -0.00033 -0.00033 2.11615 A3 2.00255 0.00004 0.00000 0.00010 0.00010 2.00265 A4 2.09439 0.00001 0.00000 -0.00001 -0.00001 2.09438 A5 2.11649 -0.00006 0.00000 -0.00034 -0.00034 2.11615 A6 2.00243 0.00004 0.00000 0.00021 0.00021 2.00265 A7 2.08852 -0.00005 0.00000 -0.00032 -0.00032 2.08820 A8 2.11476 0.00008 0.00000 0.00031 0.00031 2.11507 A9 2.06653 -0.00003 0.00000 -0.00018 -0.00018 2.06635 A10 2.11475 0.00008 0.00000 0.00032 0.00032 2.11507 A11 2.08850 -0.00005 0.00000 -0.00030 -0.00030 2.08820 A12 2.06653 -0.00003 0.00000 -0.00018 -0.00018 2.06635 A13 2.01162 0.00002 0.00000 0.00037 0.00037 2.01199 A14 2.09490 -0.00004 0.00000 -0.00035 -0.00035 2.09455 A15 2.05707 -0.00001 0.00000 0.00004 0.00004 2.05711 A16 2.09414 0.00003 0.00000 0.00010 0.00010 2.09424 A17 1.28727 -0.00002 0.00000 -0.00016 -0.00016 1.28712 A18 1.72163 0.00004 0.00000 -0.00002 -0.00002 1.72161 A19 2.09499 -0.00005 0.00000 -0.00044 -0.00044 2.09455 A20 2.09427 0.00003 0.00000 -0.00003 -0.00003 2.09424 A21 1.72112 0.00004 0.00000 0.00048 0.00048 1.72161 A22 2.01192 0.00001 0.00000 0.00008 0.00008 2.01199 A23 2.05706 -0.00002 0.00000 0.00005 0.00005 2.05711 A24 1.28665 0.00000 0.00000 0.00046 0.00046 1.28711 A25 1.10737 0.00013 0.00000 -0.00005 -0.00005 1.10732 A26 1.10762 0.00012 0.00000 -0.00030 -0.00030 1.10732 D1 0.01271 -0.00004 0.00000 -0.00148 -0.00148 0.01123 D2 -2.95108 -0.00001 0.00000 -0.00017 -0.00017 -2.95126 D3 -2.71594 -0.00003 0.00000 -0.00057 -0.00057 -2.71651 D4 0.60345 0.00000 0.00000 0.00074 0.00074 0.60419 D5 -1.74925 0.00000 0.00000 -0.00037 -0.00037 -1.74962 D6 1.78499 0.00001 0.00000 0.00053 0.00053 1.78552 D7 2.95140 0.00000 0.00000 -0.00014 -0.00014 2.95126 D8 -0.01220 0.00002 0.00000 0.00097 0.00097 -0.01123 D9 -0.60371 0.00000 0.00000 -0.00048 -0.00048 -0.60419 D10 2.71588 0.00002 0.00000 0.00063 0.00063 2.71651 D11 1.74971 0.00000 0.00000 -0.00008 -0.00008 1.74963 D12 -1.78507 -0.00001 0.00000 -0.00044 -0.00044 -1.78552 D13 0.00042 -0.00001 0.00000 -0.00042 -0.00042 0.00000 D14 2.96619 -0.00003 0.00000 -0.00153 -0.00153 2.96467 D15 -2.96556 0.00002 0.00000 0.00089 0.00089 -2.96467 D16 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D17 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D18 2.69718 0.00000 0.00000 -0.00039 -0.00039 2.69679 D19 -2.25752 0.00002 0.00000 0.00042 0.00042 -2.25710 D20 -2.69701 -0.00001 0.00000 0.00021 0.00021 -2.69679 D21 0.00079 -0.00002 0.00000 -0.00078 -0.00078 0.00000 D22 1.32927 0.00000 0.00000 0.00002 0.00002 1.32929 D23 2.25670 -0.00001 0.00000 0.00041 0.00041 2.25710 D24 -1.32870 -0.00001 0.00000 -0.00059 -0.00059 -1.32929 D25 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D26 0.24181 0.00000 0.00000 -0.00084 -0.00084 0.24097 D27 2.16877 0.00001 0.00000 -0.00050 -0.00050 2.16827 D28 -2.04040 0.00003 0.00000 -0.00039 -0.00039 -2.04078 D29 2.04132 -0.00005 0.00000 -0.00054 -0.00054 2.04078 D30 -0.24057 -0.00001 0.00000 -0.00040 -0.00040 -0.24097 D31 -2.16758 -0.00002 0.00000 -0.00069 -0.00069 -2.16827 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-2.289600D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1007 -DE/DX = 0.0 ! ! R7 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3975 -DE/DX = 0.0001 ! ! R9 R(5,6) 1.1018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3828 -DE/DX = 0.0001 ! ! R13 R(9,16) 2.3682 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.0996 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,15) 2.3693 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.0049 -DE/DX = 0.0 ! ! A2 A(3,1,15) 121.2653 -DE/DX = -0.0001 ! ! A3 A(8,1,15) 114.7375 -DE/DX = 0.0 ! ! A4 A(5,2,7) 119.9997 -DE/DX = 0.0 ! ! A5 A(5,2,16) 121.266 -DE/DX = -0.0001 ! ! A6 A(7,2,16) 114.7309 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.6635 -DE/DX = 0.0 ! ! A8 A(1,3,5) 121.1668 -DE/DX = 0.0001 ! ! A9 A(4,3,5) 118.4034 -DE/DX = 0.0 ! ! A10 A(2,5,3) 121.1662 -DE/DX = 0.0001 ! ! A11 A(2,5,6) 119.6624 -DE/DX = 0.0 ! ! A12 A(3,5,6) 118.4033 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.2576 -DE/DX = 0.0 ! ! A14 A(10,9,12) 120.0292 -DE/DX = 0.0 ! ! A15 A(10,9,16) 117.8614 -DE/DX = 0.0 ! ! A16 A(11,9,12) 119.9852 -DE/DX = 0.0 ! ! A17 A(11,9,16) 73.7552 -DE/DX = 0.0 ! ! A18 A(12,9,16) 98.6421 -DE/DX = 0.0 ! ! A19 A(9,12,13) 120.0342 -DE/DX = 0.0 ! ! A20 A(9,12,14) 119.993 -DE/DX = 0.0 ! ! A21 A(9,12,15) 98.613 -DE/DX = 0.0 ! ! A22 A(13,12,14) 115.2744 -DE/DX = 0.0 ! ! A23 A(13,12,15) 117.8608 -DE/DX = 0.0 ! ! A24 A(14,12,15) 73.7197 -DE/DX = 0.0 ! ! A25 A(1,15,12) 63.4479 -DE/DX = 0.0001 ! ! A26 A(2,16,9) 63.4618 -DE/DX = 0.0001 ! ! D1 D(8,1,3,4) 0.7282 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -169.0847 -DE/DX = 0.0 ! ! D3 D(15,1,3,4) -155.612 -DE/DX = 0.0 ! ! D4 D(15,1,3,5) 34.575 -DE/DX = 0.0 ! ! D5 D(3,1,15,12) -100.2249 -DE/DX = 0.0 ! ! D6 D(8,1,15,12) 102.2721 -DE/DX = 0.0 ! ! D7 D(7,2,5,3) 169.1027 -DE/DX = 0.0 ! ! D8 D(7,2,5,6) -0.6987 -DE/DX = 0.0 ! ! D9 D(16,2,5,3) -34.5898 -DE/DX = 0.0 ! ! D10 D(16,2,5,6) 155.6087 -DE/DX = 0.0 ! ! D11 D(5,2,16,9) 100.2508 -DE/DX = 0.0 ! ! D12 D(7,2,16,9) -102.2772 -DE/DX = 0.0 ! ! D13 D(1,3,5,2) 0.024 -DE/DX = 0.0 ! ! D14 D(1,3,5,6) 169.9504 -DE/DX = 0.0 ! ! D15 D(4,3,5,2) -169.9138 -DE/DX = 0.0 ! ! D16 D(4,3,5,6) 0.0125 -DE/DX = 0.0 ! ! D17 D(10,9,12,13) -0.0351 -DE/DX = 0.0 ! ! D18 D(10,9,12,14) 154.5371 -DE/DX = 0.0 ! ! D19 D(10,9,12,15) -129.3464 -DE/DX = 0.0 ! ! D20 D(11,9,12,13) -154.5272 -DE/DX = 0.0 ! ! D21 D(11,9,12,14) 0.045 -DE/DX = 0.0 ! ! D22 D(11,9,12,15) 76.1615 -DE/DX = 0.0 ! ! D23 D(16,9,12,13) 129.2991 -DE/DX = 0.0 ! ! D24 D(16,9,12,14) -76.1287 -DE/DX = 0.0 ! ! D25 D(16,9,12,15) -0.0121 -DE/DX = 0.0 ! ! D26 D(10,9,16,2) 13.8547 -DE/DX = 0.0 ! ! D27 D(11,9,16,2) 124.2614 -DE/DX = 0.0 ! ! D28 D(12,9,16,2) -116.906 -DE/DX = 0.0 ! ! D29 D(9,12,15,1) 116.9591 -DE/DX = 0.0 ! ! D30 D(13,12,15,1) -13.7835 -DE/DX = 0.0 ! ! D31 D(14,12,15,1) -124.1933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C6H10|JX1011|03-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,1.5462435803,-0.0912176267,-0.1631500723|C,0.62 48111976,2.5811310139,-0.085566779|C,1.9791270931,0.8415382065,-1.0861 606094|H,2.8160618978,0.5950582898,-1.7590747216|C,1.5235729945,2.1621 946607,-1.0479886264|H,2.0186854077,2.9062365024,-1.6924324929|H,0.415 7021736,3.6524197621,0.0417352654|H,2.0439200036,-1.0685622414,-0.0947 343891|C,1.7599650711,2.1580436577,1.6531678795|H,2.448175282,2.984797 9074,1.4250484597|H,0.8992090466,2.4243725253,2.2845741958|C,2.2112364 108,0.8515404546,1.6152457474|H,3.2584590799,0.6382647527,1.3563918917 |H,1.7090223201,0.0785420995,2.2158650487|H,0.5199207691,-0.0680993841 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:17:54 2013.