Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.68882 1.40483 0. H -3.32594 0.98765 0.77183 H -2.6553 0.81709 -0.91102 C -2.36584 2.7356 -0.00908 H -2.03144 3.23116 -0.91086 H -2.69085 3.4063 0.7745 C -0.07335 0.72082 -0.0305 H 0.34704 0.07086 -0.79706 C -1.09613 0.28325 0.77005 H -1.48039 -0.72594 0.68574 H -1.31629 0.74697 1.72801 C 0.30898 2.09365 -0.0423 H 1.00029 2.4188 -0.82016 C -0.32042 3.0079 0.75388 H -0.77581 2.74403 1.70208 H -0.15702 4.0702 0.63754 Add virtual bond connecting atoms C9 and C1 Dist= 3.96D+00. Add virtual bond connecting atoms H11 and H2 Dist= 4.23D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H6 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3694 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0947 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.2385 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0814 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.2 calculate D2E/DX2 analytically ! ! R9 R(6,15) 2.2285 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0894 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.3706 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.4251 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.366 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.0507 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1442 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 88.8011 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9109 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 89.7206 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 110.0864 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 79.5084 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.5681 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.8032 calculate D2E/DX2 analytically ! ! A10 A(1,4,14) 109.7101 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.3777 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 86.8476 calculate D2E/DX2 analytically ! ! A13 A(6,4,14) 87.2133 calculate D2E/DX2 analytically ! ! A14 A(4,6,15) 81.8951 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 120.5635 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 117.7349 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 120.8365 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 100.471 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 101.5673 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 86.6486 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 121.1145 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 121.9915 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 113.2205 calculate D2E/DX2 analytically ! ! A24 A(2,11,9) 81.445 calculate D2E/DX2 analytically ! ! A25 A(7,12,13) 117.5996 calculate D2E/DX2 analytically ! ! A26 A(7,12,14) 121.0848 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.5576 calculate D2E/DX2 analytically ! ! A28 A(4,14,12) 98.2453 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 83.263 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 102.9924 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 122.7006 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.6894 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3692 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 85.6767 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 112.7312 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -89.3022 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,11) 23.5723 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -158.9106 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 3.0848 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 102.3721 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -2.4444 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 159.5509 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,14) -101.1618 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) 99.8478 calculate D2E/DX2 analytically ! ! D11 D(9,1,4,6) -98.1568 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,14) 1.1305 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,7) -176.1509 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,10) 58.8039 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,11) -54.222 calculate D2E/DX2 analytically ! ! D16 D(3,1,9,7) 69.7861 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,10) -55.2591 calculate D2E/DX2 analytically ! ! D18 D(3,1,9,11) -168.285 calculate D2E/DX2 analytically ! ! D19 D(4,1,9,7) -53.2521 calculate D2E/DX2 analytically ! ! D20 D(4,1,9,10) -178.2973 calculate D2E/DX2 analytically ! ! D21 D(4,1,9,11) 68.6768 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,9) -51.1917 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,15) 89.0077 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,15) -107.7982 calculate D2E/DX2 analytically ! ! D25 D(14,4,6,15) -22.5308 calculate D2E/DX2 analytically ! ! D26 D(1,4,14,12) 51.0071 calculate D2E/DX2 analytically ! ! D27 D(1,4,14,15) -71.1722 calculate D2E/DX2 analytically ! ! D28 D(1,4,14,16) 176.3298 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,12) -71.4864 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 166.3343 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 53.8363 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,12) 173.8969 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) 51.7177 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,16) -60.7803 calculate D2E/DX2 analytically ! ! D35 D(4,6,15,14) 51.1347 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,1) -108.0092 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,10) 2.4618 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,11) 159.3914 calculate D2E/DX2 analytically ! ! D39 D(12,7,9,1) 61.1025 calculate D2E/DX2 analytically ! ! D40 D(12,7,9,10) 171.5735 calculate D2E/DX2 analytically ! ! D41 D(12,7,9,11) -31.4968 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,13) 0.1333 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,14) 170.2133 calculate D2E/DX2 analytically ! ! D44 D(9,7,12,13) -169.2777 calculate D2E/DX2 analytically ! ! D45 D(9,7,12,14) 0.8023 calculate D2E/DX2 analytically ! ! D46 D(1,9,11,2) 23.4101 calculate D2E/DX2 analytically ! ! D47 D(7,9,11,2) 123.6674 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,2) -77.7437 calculate D2E/DX2 analytically ! ! D49 D(7,12,14,4) -58.7388 calculate D2E/DX2 analytically ! ! D50 D(7,12,14,15) 28.5196 calculate D2E/DX2 analytically ! ! D51 D(7,12,14,16) -169.6202 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,4) 111.0492 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,15) -161.6924 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,16) 0.1677 calculate D2E/DX2 analytically ! ! D55 D(4,14,15,6) -22.4295 calculate D2E/DX2 analytically ! ! D56 D(12,14,15,6) -117.9251 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,6) 78.8487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688822 1.404834 0.000000 2 1 0 -3.325941 0.987648 0.771834 3 1 0 -2.655296 0.817086 -0.911023 4 6 0 -2.365837 2.735604 -0.009079 5 1 0 -2.031442 3.231158 -0.910859 6 1 0 -2.690854 3.406301 0.774495 7 6 0 -0.073347 0.720821 -0.030498 8 1 0 0.347039 0.070859 -0.797061 9 6 0 -1.096127 0.283247 0.770046 10 1 0 -1.480395 -0.725935 0.685742 11 1 0 -1.316293 0.746967 1.728005 12 6 0 0.308977 2.093654 -0.042298 13 1 0 1.000285 2.418798 -0.820164 14 6 0 -0.320416 3.007905 0.753879 15 1 0 -0.775810 2.744032 1.702078 16 1 0 -0.157024 4.070198 0.637536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084294 0.000000 3 H 1.084682 1.819578 0.000000 4 C 1.369434 2.141722 2.139626 0.000000 5 H 2.144125 3.088773 2.493379 1.081943 0.000000 6 H 2.146093 2.500645 3.089704 1.081415 1.818218 7 C 2.703611 3.360699 2.729661 3.052101 3.303175 8 H 3.410461 4.097892 3.095781 3.883488 3.956970 9 C 2.094661 2.338430 2.354142 2.869365 3.520005 10 H 2.543760 2.519885 2.512163 3.639923 4.302484 11 H 2.302743 2.238498 2.960121 2.841422 3.694083 12 C 3.076209 3.885703 3.342338 2.750970 2.743333 13 H 3.912838 4.826891 3.992118 3.476924 3.139988 14 C 2.957620 3.621456 3.608774 2.200000 2.397666 15 H 2.889660 3.233173 3.751518 2.335876 2.939616 16 H 3.731035 4.422916 4.384306 2.660471 2.571956 6 7 8 9 10 6 H 0.000000 7 C 3.835513 0.000000 8 H 4.777421 1.089401 0.000000 9 C 3.506657 1.370555 2.140949 0.000000 10 H 4.306793 2.141468 2.484572 1.083152 0.000000 11 H 3.141760 2.153586 3.098347 1.086828 1.811817 12 C 3.374786 1.425125 2.159355 2.431418 3.417891 13 H 4.140363 2.158561 2.437228 3.388848 4.279120 14 C 2.403772 2.430441 3.387794 2.832975 3.910467 15 H 2.228543 2.754752 3.827837 2.650802 3.683755 16 H 2.622939 3.416372 4.278652 3.903905 4.975593 11 12 13 14 15 11 H 0.000000 12 C 2.754821 0.000000 13 H 3.828148 1.090276 0.000000 14 C 2.655661 1.365975 2.137501 0.000000 15 H 2.069073 2.154670 3.101934 1.084479 0.000000 16 H 3.684683 2.141508 2.488247 1.081064 1.809658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591014 0.317849 -0.250280 2 1 0 2.228134 0.735035 0.521554 3 1 0 1.557489 0.905597 -1.161303 4 6 0 1.268028 -1.012920 -0.259359 5 1 0 0.933633 -1.508474 -1.161139 6 1 0 1.593045 -1.683618 0.524215 7 6 0 -1.024460 1.001865 -0.280778 8 1 0 -1.444845 1.651827 -1.047341 9 6 0 -0.001680 1.439438 0.519766 10 1 0 0.382589 2.448619 0.435462 11 1 0 0.218486 0.975718 1.477725 12 6 0 -1.406785 -0.370968 -0.292578 13 1 0 -2.098094 -0.696111 -1.070444 14 6 0 -0.777393 -1.285219 0.503599 15 1 0 -0.321999 -1.021347 1.451798 16 1 0 -0.940786 -2.347512 0.387256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3931113 3.8283276 2.4394197 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 143.9703457779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112249738371 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0053 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=1.67D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.06D-03 Max=3.36D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.55D-04 Max=6.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.13D-04 Max=1.04D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.76D-05 Max=1.33D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.91D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=5.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.28D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.22D-08 Max=1.76D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.47D-09 Max=2.12D-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 -- -1.05922 -0.95525 -0.92952 -0.80552 -0.75225 Alpha occ. eigenvalues -- -0.65799 -0.62008 -0.58880 -0.53314 -0.51414 Alpha occ. eigenvalues -- -0.50373 -0.46144 -0.45919 -0.43986 -0.42892 Alpha occ. eigenvalues -- -0.33516 -0.32332 Alpha virt. eigenvalues -- 0.01540 0.03470 0.09641 0.18139 0.19468 Alpha virt. eigenvalues -- 0.20990 0.21249 0.21647 0.21914 0.22352 Alpha virt. eigenvalues -- 0.22867 0.23572 0.23722 0.23946 0.24518 Alpha virt. eigenvalues -- 0.24553 0.24925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.279764 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861640 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288716 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854826 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862048 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862062 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.264154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864672 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849654 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139883 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.863328 0.000000 0.000000 0.000000 14 C 0.000000 4.283148 0.000000 0.000000 15 H 0.000000 0.000000 0.848627 0.000000 16 H 0.000000 0.000000 0.000000 0.863014 Mulliken charges: 1 1 C -0.279764 2 H 0.138360 3 H 0.144541 4 C -0.288716 5 H 0.145174 6 H 0.137952 7 C -0.159004 8 H 0.137938 9 C -0.264154 10 H 0.135328 11 H 0.150346 12 C -0.139883 13 H 0.136672 14 C -0.283148 15 H 0.151373 16 H 0.136986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003137 4 C -0.005590 7 C -0.021066 9 C 0.021519 12 C -0.003211 14 C 0.005211 APT charges: 1 1 C -0.279764 2 H 0.138360 3 H 0.144541 4 C -0.288716 5 H 0.145174 6 H 0.137952 7 C -0.159004 8 H 0.137938 9 C -0.264154 10 H 0.135328 11 H 0.150346 12 C -0.139883 13 H 0.136672 14 C -0.283148 15 H 0.151373 16 H 0.136986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003137 4 C -0.005590 7 C -0.021066 9 C 0.021519 12 C -0.003211 14 C 0.005211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4529 Y= -0.0450 Z= 0.1479 Tot= 0.4786 N-N= 1.439703457779D+02 E-N=-2.459515527940D+02 KE=-2.102963131611D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.857 2.200 58.506 9.719 -2.848 25.335 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 -0.010505290 0.007445010 -0.005077895 2 1 -0.000011823 -0.000012762 -0.000004666 3 1 -0.000003222 -0.000008227 0.000007366 4 6 -0.008742842 -0.001201296 -0.003214137 5 1 -0.000016485 0.000013980 -0.000033175 6 1 -0.000016345 -0.000007145 -0.000034839 7 6 -0.000005929 -0.000004895 -0.000011210 8 1 0.000000941 -0.000014261 -0.000004312 9 6 0.010514586 -0.007388873 0.005106206 10 1 -0.000008129 -0.000020622 -0.000004684 11 1 -0.000012786 -0.000004902 -0.000012907 12 6 0.000023031 0.000041362 -0.000014769 13 1 -0.000006877 -0.000003241 0.000005516 14 6 0.008751999 0.001148286 0.003346215 15 1 0.000028361 -0.000002115 -0.000038412 16 1 0.000010812 0.000019700 -0.000014298 ------------------------------------------------------------------- Cartesian Forces: Max 0.010514586 RMS 0.003416060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009974320 RMS 0.001381272 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05148 0.00164 0.00640 0.00717 0.00953 Eigenvalues --- 0.01138 0.01257 0.01695 0.01804 0.02025 Eigenvalues --- 0.02160 0.02435 0.02479 0.02603 0.02883 Eigenvalues --- 0.03271 0.03789 0.03924 0.04048 0.04106 Eigenvalues --- 0.04393 0.04970 0.05579 0.05684 0.08414 Eigenvalues --- 0.10719 0.10930 0.12358 0.22342 0.22430 Eigenvalues --- 0.24333 0.24744 0.26440 0.26896 0.26934 Eigenvalues --- 0.27207 0.27381 0.27739 0.39436 0.57296 Eigenvalues --- 0.57940 0.66080 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D8 D41 1 -0.55066 -0.51658 0.16678 -0.16578 -0.16137 D50 D38 D53 D1 R12 1 0.15171 -0.14274 0.13313 0.13123 -0.12561 RFO step: Lambda0=2.870215395D-03 Lambda=-1.18398287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01886182 RMS(Int)= 0.00067543 Iteration 2 RMS(Cart)= 0.00049871 RMS(Int)= 0.00043480 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00043480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 -0.00024 0.00000 -0.00128 -0.00135 2.04767 R2 2.04975 0.00000 0.00000 -0.00082 -0.00082 2.04893 R3 2.58786 -0.00078 0.00000 0.02461 0.02440 2.61226 R4 3.95834 0.00997 0.00000 -0.02535 -0.02544 3.93290 R5 4.23015 0.00314 0.00000 0.07247 0.07250 4.30265 R6 2.04458 0.00003 0.00000 0.00131 0.00131 2.04589 R7 2.04358 -0.00028 0.00000 0.00085 0.00074 2.04432 R8 4.15740 0.00742 0.00000 -0.14170 -0.14186 4.01553 R9 4.21134 0.00223 0.00000 0.07182 0.07183 4.28317 R10 2.05867 0.00001 0.00000 -0.00012 -0.00012 2.05855 R11 2.58997 0.00030 0.00000 0.02093 0.02109 2.61106 R12 2.69310 0.00078 0.00000 -0.02870 -0.02850 2.66460 R13 2.04686 0.00002 0.00000 -0.00084 -0.00084 2.04602 R14 2.05381 -0.00009 0.00000 -0.00101 -0.00102 2.05279 R15 2.06032 -0.00001 0.00000 -0.00078 -0.00078 2.05955 R16 2.58132 0.00049 0.00000 0.02404 0.02409 2.60541 R17 2.04937 0.00003 0.00000 0.00051 0.00083 2.05020 R18 2.04291 0.00002 0.00000 0.00080 0.00080 2.04371 A1 1.99056 0.00004 0.00000 0.00018 -0.00045 1.99011 A2 2.11437 0.00072 0.00000 -0.00801 -0.00819 2.10618 A3 1.54987 -0.00113 0.00000 0.02226 0.02240 1.57227 A4 2.11029 -0.00040 0.00000 -0.00970 -0.01004 2.10025 A5 1.56592 0.00071 0.00000 0.02495 0.02509 1.59101 A6 1.92137 -0.00051 0.00000 -0.00037 -0.00051 1.92086 A7 1.38768 0.00140 0.00000 -0.01467 -0.01490 1.37279 A8 2.12176 -0.00044 0.00000 -0.01328 -0.01452 2.10724 A9 2.12587 0.00056 0.00000 -0.01296 -0.01347 2.11239 A10 1.91480 -0.00028 0.00000 0.00108 0.00089 1.91569 A11 1.99627 0.00005 0.00000 0.00108 -0.00131 1.99495 A12 1.51578 0.00065 0.00000 0.04906 0.04959 1.56537 A13 1.52216 -0.00093 0.00000 0.03690 0.03705 1.55921 A14 1.42934 0.00116 0.00000 -0.03476 -0.03488 1.39446 A15 2.10423 -0.00004 0.00000 -0.00746 -0.00742 2.09681 A16 2.05486 -0.00004 0.00000 0.01272 0.01274 2.06760 A17 2.10899 0.00009 0.00000 -0.00541 -0.00545 2.10354 A18 1.75355 0.00077 0.00000 0.00078 0.00092 1.75447 A19 1.77268 0.00009 0.00000 0.00797 0.00792 1.78061 A20 1.51230 -0.00177 0.00000 0.03105 0.03110 1.54341 A21 2.11385 0.00003 0.00000 -0.00674 -0.00681 2.10703 A22 2.12915 0.00038 0.00000 -0.00791 -0.00826 2.12089 A23 1.97607 -0.00011 0.00000 0.00014 -0.00031 1.97576 A24 1.42148 0.00201 0.00000 -0.02377 -0.02378 1.39771 A25 2.05250 -0.00009 0.00000 0.01338 0.01347 2.06597 A26 2.11333 0.00030 0.00000 -0.00713 -0.00730 2.10603 A27 2.10413 -0.00017 0.00000 -0.00744 -0.00739 2.09674 A28 1.71470 0.00115 0.00000 0.02532 0.02567 1.74037 A29 1.45321 -0.00129 0.00000 0.06395 0.06441 1.51762 A30 1.79756 -0.00028 0.00000 -0.01738 -0.01751 1.78005 A31 2.14153 0.00007 0.00000 -0.01195 -0.01449 2.12704 A32 2.12388 0.00005 0.00000 -0.01079 -0.01107 2.11281 A33 1.97867 -0.00005 0.00000 0.00152 0.00128 1.97995 A34 1.49534 0.00146 0.00000 -0.06421 -0.06365 1.43169 D1 1.96753 -0.00037 0.00000 0.03024 0.03036 1.99789 D2 -1.55862 0.00053 0.00000 -0.01913 -0.01898 -1.57760 D3 0.41141 -0.00064 0.00000 -0.00703 -0.00711 0.40431 D4 -2.77351 -0.00101 0.00000 0.07525 0.07490 -2.69861 D5 0.05384 -0.00032 0.00000 -0.02260 -0.02243 0.03141 D6 1.78673 -0.00144 0.00000 0.01880 0.01864 1.80537 D7 -0.04266 0.00007 0.00000 0.02468 0.02458 -0.01809 D8 2.78469 0.00075 0.00000 -0.07317 -0.07275 2.71194 D9 -1.76561 -0.00036 0.00000 -0.03177 -0.03169 -1.79729 D10 1.74267 0.00042 0.00000 0.05122 0.05094 1.79361 D11 -1.71316 0.00110 0.00000 -0.04663 -0.04639 -1.75955 D12 0.01973 -0.00001 0.00000 -0.00523 -0.00532 0.01441 D13 -3.07441 0.00034 0.00000 0.00659 0.00678 -3.06763 D14 1.02632 -0.00002 0.00000 0.01067 0.01089 1.03721 D15 -0.94635 0.00045 0.00000 0.00421 0.00437 -0.94198 D16 1.21800 0.00030 0.00000 0.00737 0.00732 1.22532 D17 -0.96445 -0.00006 0.00000 0.01145 0.01143 -0.95302 D18 -2.93713 0.00040 0.00000 0.00498 0.00492 -2.93221 D19 -0.92942 0.00055 0.00000 0.00721 0.00737 -0.92206 D20 -3.11187 0.00019 0.00000 0.01129 0.01147 -3.10040 D21 1.19864 0.00065 0.00000 0.00483 0.00496 1.20359 D22 -0.89346 -0.00095 0.00000 0.02237 0.02226 -0.87121 D23 1.55348 -0.00037 0.00000 0.02008 0.02025 1.57373 D24 -1.88143 0.00018 0.00000 -0.07347 -0.07330 -1.95473 D25 -0.39324 0.00047 0.00000 -0.00260 -0.00189 -0.39512 D26 0.89024 -0.00067 0.00000 0.00545 0.00584 0.89608 D27 -1.24219 -0.00056 0.00000 0.01257 0.01203 -1.23016 D28 3.07754 -0.00027 0.00000 -0.00239 -0.00244 3.07509 D29 -1.24767 -0.00041 0.00000 0.00043 0.00119 -1.24648 D30 2.90308 -0.00030 0.00000 0.00755 0.00738 2.91046 D31 0.93962 0.00000 0.00000 -0.00741 -0.00709 0.93253 D32 3.03507 -0.00048 0.00000 0.00627 0.00657 3.04164 D33 0.90264 -0.00037 0.00000 0.01339 0.01276 0.91540 D34 -1.06082 -0.00008 0.00000 -0.00157 -0.00171 -1.06253 D35 0.89247 0.00061 0.00000 -0.02657 -0.02729 0.86518 D36 -1.88512 -0.00077 0.00000 -0.02119 -0.02124 -1.90635 D37 0.04297 -0.00009 0.00000 -0.01359 -0.01364 0.02932 D38 2.78191 0.00079 0.00000 -0.05721 -0.05720 2.72470 D39 1.06644 -0.00066 0.00000 -0.02079 -0.02072 1.04572 D40 2.99452 0.00002 0.00000 -0.01318 -0.01312 2.98140 D41 -0.54972 0.00090 0.00000 -0.05681 -0.05668 -0.60640 D42 0.00233 -0.00015 0.00000 0.00162 0.00158 0.00391 D43 2.97078 0.00008 0.00000 -0.00680 -0.00684 2.96394 D44 -2.95445 -0.00026 0.00000 0.00331 0.00317 -2.95129 D45 0.01400 -0.00003 0.00000 -0.00511 -0.00526 0.00874 D46 0.40858 -0.00065 0.00000 -0.00725 -0.00717 0.40141 D47 2.15840 -0.00083 0.00000 0.01264 0.01264 2.17104 D48 -1.35688 0.00001 0.00000 -0.02915 -0.02914 -1.38602 D49 -1.02519 0.00005 0.00000 -0.00609 -0.00625 -1.03143 D50 0.49776 -0.00075 0.00000 0.08498 0.08457 0.58233 D51 -2.96043 -0.00045 0.00000 0.00152 0.00157 -2.95886 D52 1.93817 0.00030 0.00000 -0.01271 -0.01276 1.92541 D53 -2.82206 -0.00050 0.00000 0.07836 0.07805 -2.74401 D54 0.00293 -0.00019 0.00000 -0.00511 -0.00494 -0.00202 D55 -0.39147 0.00046 0.00000 -0.00024 -0.00056 -0.39203 D56 -2.05818 -0.00009 0.00000 -0.07156 -0.07133 -2.12951 D57 1.37617 -0.00038 0.00000 0.00744 0.00769 1.38386 Item Value Threshold Converged? Maximum Force 0.009974 0.000450 NO RMS Force 0.001381 0.000300 NO Maximum Displacement 0.086185 0.001800 NO RMS Displacement 0.018853 0.001200 NO Predicted change in Energy= 8.865113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672172 1.409404 0.006933 2 1 0 -3.330517 1.010193 0.769403 3 1 0 -2.665141 0.837133 -0.913962 4 6 0 -2.333690 2.749647 -0.001334 5 1 0 -2.041779 3.240952 -0.920850 6 1 0 -2.694055 3.420595 0.766960 7 6 0 -0.061842 0.719681 -0.030521 8 1 0 0.365072 0.058851 -0.783986 9 6 0 -1.098954 0.280603 0.769942 10 1 0 -1.479957 -0.728630 0.677537 11 1 0 -1.292243 0.723641 1.742764 12 6 0 0.303828 2.081398 -0.045996 13 1 0 0.997580 2.422639 -0.814155 14 6 0 -0.359095 2.996559 0.743872 15 1 0 -0.755703 2.731295 1.718234 16 1 0 -0.202631 4.059213 0.617792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083582 0.000000 3 H 1.084246 1.818349 0.000000 4 C 1.382349 2.147882 2.144868 0.000000 5 H 2.147730 3.081248 2.483339 1.082637 0.000000 6 H 2.150118 2.493015 3.082306 1.081809 1.818362 7 C 2.700174 3.377648 2.751623 3.046786 3.327108 8 H 3.416781 4.120127 3.131263 3.890532 3.992171 9 C 2.081199 2.347802 2.366052 2.866290 3.537141 10 H 2.538164 2.540967 2.527675 3.645289 4.316024 11 H 2.321117 2.276862 2.992645 2.869005 3.740789 12 C 3.051385 3.875670 3.334118 2.721223 2.758951 13 H 3.894600 4.820278 3.992407 3.444557 3.149400 14 C 2.900425 3.574304 3.567826 2.124929 2.379591 15 H 2.889429 3.239156 3.763277 2.333944 2.979683 16 H 3.673318 4.370718 4.334977 2.576761 2.533661 6 7 8 9 10 6 H 0.000000 7 C 3.854797 0.000000 8 H 4.802605 1.089340 0.000000 9 C 3.521918 1.381713 2.146447 0.000000 10 H 4.324129 2.147091 2.481996 1.082706 0.000000 11 H 3.192308 2.158342 3.094043 1.086290 1.810811 12 C 3.382551 1.410045 2.153851 2.424131 3.406119 13 H 4.138117 2.153259 2.447135 3.390153 4.277129 14 C 2.373263 2.423267 3.389528 2.815047 3.890728 15 H 2.266554 2.754302 3.828733 2.650088 3.684925 16 H 2.576292 3.404792 4.276700 3.886443 4.955660 11 12 13 14 15 11 H 0.000000 12 C 2.755106 0.000000 13 H 3.829846 1.089865 0.000000 14 C 2.652302 1.378724 2.144155 0.000000 15 H 2.078256 2.158119 3.095523 1.084917 0.000000 16 H 3.684950 2.146827 2.483818 1.081485 1.811140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507672 0.549512 -0.255084 2 1 0 2.100911 1.049946 0.501078 3 1 0 1.407639 1.108192 -1.178914 4 6 0 1.379396 -0.826872 -0.254149 5 1 0 1.161532 -1.362903 -1.169195 6 1 0 1.842899 -1.429641 0.515360 7 6 0 -1.177863 0.829235 -0.279584 8 1 0 -1.705484 1.411861 -1.033789 9 6 0 -0.216299 1.427560 0.511953 10 1 0 0.004372 2.482800 0.411821 11 1 0 0.048172 1.025546 1.485845 12 6 0 -1.329739 -0.572594 -0.285571 13 1 0 -1.966914 -1.021231 -1.047503 14 6 0 -0.529591 -1.369990 0.504873 15 1 0 -0.173200 -1.040860 1.475288 16 1 0 -0.521376 -2.444822 0.385383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4128714 3.8835319 2.4653147 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1689147709 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: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997042 0.002858 -0.003005 -0.076741 Ang= 8.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112832669255 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.000714217 -0.003978793 0.000664500 2 1 -0.000388268 0.000100876 -0.000029128 3 1 -0.000210668 0.000002497 -0.000114095 4 6 0.004074278 0.002930865 0.001113945 5 1 -0.000348206 0.000124112 -0.000306568 6 1 -0.000651505 0.000216487 -0.000021597 7 6 0.001829910 0.002234371 -0.001416177 8 1 0.000193145 -0.000069473 0.000152563 9 6 -0.003032940 0.000226511 0.000466632 10 1 0.000007132 -0.000011008 -0.000025193 11 1 0.000297805 -0.000142992 0.000284116 12 6 0.000902721 -0.003253192 -0.001782412 13 1 0.000223998 -0.000056545 0.000171469 14 6 -0.004341730 0.001546470 0.000177140 15 1 0.000436306 0.000014752 0.000485433 16 1 0.000293807 0.000115064 0.000179372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341730 RMS 0.001448379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120371 RMS 0.000553341 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06680 0.00172 0.00671 0.00742 0.00949 Eigenvalues --- 0.01141 0.01337 0.01697 0.01819 0.02024 Eigenvalues --- 0.02187 0.02440 0.02504 0.02614 0.02880 Eigenvalues --- 0.03277 0.03813 0.03920 0.04058 0.04117 Eigenvalues --- 0.04385 0.04978 0.05599 0.05765 0.08427 Eigenvalues --- 0.10716 0.10929 0.12356 0.22340 0.22424 Eigenvalues --- 0.24326 0.24722 0.26439 0.26896 0.26934 Eigenvalues --- 0.27202 0.27379 0.27738 0.39255 0.57292 Eigenvalues --- 0.57933 0.65837 Eigenvectors required to have negative eigenvalues: R8 R4 D4 D8 D50 1 0.53456 0.52701 -0.16583 0.16514 -0.15483 D41 D38 D53 R12 R3 1 0.15410 0.14148 -0.14067 0.13467 -0.12702 RFO step: Lambda0=1.986357779D-04 Lambda=-8.90861140D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00575082 RMS(Int)= 0.00005058 Iteration 2 RMS(Cart)= 0.00004237 RMS(Int)= 0.00003536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04767 0.00016 0.00000 -0.00086 -0.00088 2.04679 R2 2.04893 0.00009 0.00000 -0.00128 -0.00128 2.04765 R3 2.61226 0.00312 0.00000 -0.00169 -0.00170 2.61056 R4 3.93290 -0.00136 0.00000 0.05000 0.04999 3.98289 R5 4.30265 -0.00013 0.00000 -0.00526 -0.00525 4.29740 R6 2.04589 0.00022 0.00000 0.00068 0.00068 2.04656 R7 2.04432 0.00034 0.00000 0.00121 0.00121 2.04553 R8 4.01553 -0.00189 0.00000 0.00173 0.00171 4.01724 R9 4.28317 -0.00028 0.00000 0.00464 0.00464 4.28781 R10 2.05855 0.00001 0.00000 0.00049 0.00049 2.05905 R11 2.61106 0.00227 0.00000 -0.00295 -0.00295 2.60811 R12 2.66460 -0.00139 0.00000 0.00246 0.00248 2.66708 R13 2.04602 0.00001 0.00000 -0.00124 -0.00124 2.04478 R14 2.05279 0.00009 0.00000 -0.00084 -0.00082 2.05197 R15 2.05955 0.00000 0.00000 -0.00012 -0.00012 2.05943 R16 2.60541 0.00292 0.00000 0.00053 0.00055 2.60596 R17 2.05020 0.00020 0.00000 0.00064 0.00064 2.05083 R18 2.04371 0.00013 0.00000 0.00034 0.00034 2.04405 A1 1.99011 -0.00001 0.00000 0.00289 0.00271 1.99281 A2 2.10618 -0.00009 0.00000 0.00322 0.00317 2.10936 A3 1.57227 0.00028 0.00000 -0.00791 -0.00791 1.56436 A4 2.10025 0.00003 0.00000 0.00496 0.00483 2.10508 A5 1.59101 -0.00001 0.00000 -0.01517 -0.01512 1.57589 A6 1.92086 -0.00009 0.00000 -0.00248 -0.00249 1.91837 A7 1.37279 -0.00029 0.00000 0.00984 0.00983 1.38262 A8 2.10724 -0.00004 0.00000 0.00033 0.00033 2.10757 A9 2.11239 -0.00012 0.00000 -0.00104 -0.00103 2.11136 A10 1.91569 0.00002 0.00000 0.00203 0.00200 1.91770 A11 1.99495 0.00001 0.00000 -0.00027 -0.00027 1.99468 A12 1.56537 0.00007 0.00000 -0.00036 -0.00036 1.56501 A13 1.55921 0.00030 0.00000 0.00070 0.00071 1.55992 A14 1.39446 -0.00034 0.00000 -0.00266 -0.00267 1.39178 A15 2.09681 -0.00004 0.00000 0.00005 0.00003 2.09684 A16 2.06760 -0.00010 0.00000 -0.00227 -0.00228 2.06532 A17 2.10354 0.00015 0.00000 0.00347 0.00346 2.10700 A18 1.75447 -0.00014 0.00000 -0.00819 -0.00818 1.74629 A19 1.78061 0.00003 0.00000 0.00035 0.00037 1.78098 A20 1.54341 0.00027 0.00000 -0.01595 -0.01593 1.52748 A21 2.10703 0.00004 0.00000 0.00381 0.00375 2.11078 A22 2.12089 -0.00009 0.00000 0.00345 0.00325 2.12414 A23 1.97576 -0.00002 0.00000 0.00270 0.00264 1.97840 A24 1.39771 -0.00027 0.00000 0.01760 0.01765 1.41536 A25 2.06597 -0.00006 0.00000 -0.00128 -0.00129 2.06468 A26 2.10603 0.00007 0.00000 0.00199 0.00201 2.10804 A27 2.09674 0.00001 0.00000 0.00005 0.00004 2.09678 A28 1.74037 -0.00014 0.00000 0.00036 0.00037 1.74074 A29 1.51762 0.00041 0.00000 -0.00135 -0.00135 1.51626 A30 1.78005 0.00014 0.00000 0.00366 0.00366 1.78371 A31 2.12704 -0.00013 0.00000 0.00010 0.00010 2.12713 A32 2.11281 0.00003 0.00000 -0.00037 -0.00037 2.11244 A33 1.97995 -0.00005 0.00000 -0.00076 -0.00076 1.97920 A34 1.43169 -0.00041 0.00000 -0.00051 -0.00051 1.43118 D1 1.99789 0.00018 0.00000 -0.02304 -0.02307 1.97482 D2 -1.57760 0.00002 0.00000 0.00431 0.00430 -1.57330 D3 0.40431 0.00007 0.00000 -0.00294 -0.00298 0.40133 D4 -2.69861 0.00027 0.00000 -0.01608 -0.01611 -2.71473 D5 0.03141 -0.00014 0.00000 -0.01895 -0.01896 0.01245 D6 1.80537 0.00019 0.00000 -0.01718 -0.01719 1.78817 D7 -0.01809 0.00009 0.00000 0.01244 0.01245 -0.00564 D8 2.71194 -0.00033 0.00000 0.00958 0.00960 2.72154 D9 -1.79729 0.00001 0.00000 0.01135 0.01137 -1.78592 D10 1.79361 0.00003 0.00000 -0.00597 -0.00597 1.78765 D11 -1.75955 -0.00039 0.00000 -0.00883 -0.00882 -1.76836 D12 0.01441 -0.00005 0.00000 -0.00706 -0.00705 0.00736 D13 -3.06763 0.00002 0.00000 0.00763 0.00760 -3.06003 D14 1.03721 0.00002 0.00000 0.00653 0.00655 1.04376 D15 -0.94198 -0.00003 0.00000 0.00725 0.00728 -0.93470 D16 1.22532 0.00003 0.00000 0.00508 0.00504 1.23036 D17 -0.95302 0.00003 0.00000 0.00399 0.00398 -0.94904 D18 -2.93221 -0.00002 0.00000 0.00471 0.00472 -2.92749 D19 -0.92206 0.00002 0.00000 0.00710 0.00707 -0.91499 D20 -3.10040 0.00002 0.00000 0.00601 0.00601 -3.09439 D21 1.20359 -0.00003 0.00000 0.00673 0.00675 1.21034 D22 -0.87121 0.00021 0.00000 -0.00378 -0.00368 -0.87489 D23 1.57373 0.00008 0.00000 0.00111 0.00110 1.57482 D24 -1.95473 -0.00032 0.00000 -0.00143 -0.00143 -1.95616 D25 -0.39512 -0.00011 0.00000 -0.00150 -0.00150 -0.39662 D26 0.89608 -0.00005 0.00000 0.00545 0.00544 0.90152 D27 -1.23016 0.00002 0.00000 0.00556 0.00556 -1.22461 D28 3.07509 -0.00002 0.00000 0.00649 0.00649 3.08159 D29 -1.24648 -0.00004 0.00000 0.00479 0.00479 -1.24170 D30 2.91046 0.00003 0.00000 0.00490 0.00490 2.91536 D31 0.93253 -0.00001 0.00000 0.00583 0.00584 0.93837 D32 3.04164 -0.00005 0.00000 0.00506 0.00506 3.04670 D33 0.91540 0.00002 0.00000 0.00517 0.00517 0.92057 D34 -1.06253 -0.00001 0.00000 0.00610 0.00611 -1.05642 D35 0.86518 -0.00029 0.00000 0.00447 0.00446 0.86964 D36 -1.90635 -0.00006 0.00000 -0.00869 -0.00869 -1.91505 D37 0.02932 -0.00010 0.00000 -0.01243 -0.01244 0.01688 D38 2.72470 -0.00028 0.00000 0.01474 0.01477 2.73948 D39 1.04572 0.00006 0.00000 -0.00127 -0.00126 1.04447 D40 2.98140 0.00001 0.00000 -0.00500 -0.00501 2.97639 D41 -0.60640 -0.00016 0.00000 0.02217 0.02221 -0.58420 D42 0.00391 -0.00005 0.00000 -0.00313 -0.00312 0.00078 D43 2.96394 0.00008 0.00000 0.00164 0.00165 2.96558 D44 -2.95129 -0.00016 0.00000 -0.01067 -0.01066 -2.96195 D45 0.00874 -0.00003 0.00000 -0.00590 -0.00589 0.00285 D46 0.40141 0.00007 0.00000 -0.00320 -0.00316 0.39825 D47 2.17104 0.00007 0.00000 -0.02240 -0.02240 2.14864 D48 -1.38602 -0.00008 0.00000 0.00314 0.00317 -1.38285 D49 -1.03143 -0.00012 0.00000 -0.00514 -0.00514 -1.03657 D50 0.58233 0.00026 0.00000 -0.00651 -0.00651 0.57582 D51 -2.95886 -0.00021 0.00000 -0.00978 -0.00978 -2.96864 D52 1.92541 0.00000 0.00000 -0.00043 -0.00042 1.92499 D53 -2.74401 0.00039 0.00000 -0.00179 -0.00179 -2.74580 D54 -0.00202 -0.00008 0.00000 -0.00506 -0.00506 -0.00708 D55 -0.39203 -0.00013 0.00000 -0.00147 -0.00147 -0.39350 D56 -2.12951 -0.00022 0.00000 -0.00107 -0.00106 -2.13057 D57 1.38386 0.00020 0.00000 0.00191 0.00191 1.38577 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.020509 0.001800 NO RMS Displacement 0.005762 0.001200 NO Predicted change in Energy= 5.482991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682012 1.417117 0.006058 2 1 0 -3.331090 1.017327 0.775478 3 1 0 -2.667592 0.836104 -0.908456 4 6 0 -2.336140 2.754523 -0.004673 5 1 0 -2.040221 3.242650 -0.925021 6 1 0 -2.696481 3.429249 0.761222 7 6 0 -0.060619 0.717363 -0.031469 8 1 0 0.369629 0.059685 -0.786171 9 6 0 -1.088973 0.269750 0.772860 10 1 0 -1.470787 -0.738275 0.678306 11 1 0 -1.293576 0.718561 1.740225 12 6 0 0.301581 2.081371 -0.046535 13 1 0 0.996845 2.422833 -0.813137 14 6 0 -0.361287 2.996355 0.744089 15 1 0 -0.761206 2.729632 1.717074 16 1 0 -0.199370 4.058929 0.622783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083117 0.000000 3 H 1.083569 1.818985 0.000000 4 C 1.381448 2.148584 2.146397 0.000000 5 H 2.147411 3.083846 2.487033 1.082995 0.000000 6 H 2.149222 2.494053 3.084325 1.082449 1.819042 7 C 2.713442 3.381882 2.753092 3.054299 3.330817 8 H 3.432603 4.129304 3.137274 3.897958 3.994737 9 C 2.107655 2.363465 2.374788 2.886881 3.553282 10 H 2.562167 2.559748 2.535513 3.662641 4.329282 11 H 2.328749 2.274085 2.986176 2.876935 3.745937 12 C 3.057094 3.873524 3.333104 2.722583 2.757597 13 H 3.900837 4.819769 3.994358 3.445638 3.147760 14 C 2.902489 3.568931 3.566038 2.125834 2.380212 15 H 2.887865 3.228451 3.756749 2.333549 2.979889 16 H 3.677367 4.368332 4.338596 2.580884 2.539831 6 7 8 9 10 6 H 0.000000 7 C 3.863995 0.000000 8 H 4.811384 1.089600 0.000000 9 C 3.544947 1.380151 2.145280 0.000000 10 H 4.344820 2.147379 2.483660 1.082052 0.000000 11 H 3.205374 2.158491 3.095650 1.085858 1.811477 12 C 3.384911 1.411359 2.153811 2.426318 3.408384 13 H 4.139099 2.153570 2.445116 3.391429 4.278576 14 C 2.375041 2.426046 3.391159 2.822185 3.896509 15 H 2.269011 2.756348 3.830619 2.655182 3.689028 16 H 2.578997 3.407838 4.278184 3.895099 4.963139 11 12 13 14 15 11 H 0.000000 12 C 2.755773 0.000000 13 H 3.830174 1.089802 0.000000 14 C 2.655145 1.379013 2.144389 0.000000 15 H 2.080472 2.158720 3.096262 1.085254 0.000000 16 H 3.688363 2.147015 2.483869 1.081663 1.811122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485505 0.627013 -0.254793 2 1 0 2.039447 1.160209 0.508091 3 1 0 1.346625 1.184334 -1.173611 4 6 0 1.426831 -0.753187 -0.253504 5 1 0 1.236163 -1.300240 -1.168522 6 1 0 1.923038 -1.331114 0.515569 7 6 0 -1.224372 0.763044 -0.283665 8 1 0 -1.785336 1.309783 -1.041044 9 6 0 -0.309407 1.422578 0.511741 10 1 0 -0.147109 2.487298 0.407486 11 1 0 -0.011995 1.034739 1.481388 12 6 0 -1.293466 -0.646620 -0.286422 13 1 0 -1.904757 -1.132408 -1.046685 14 6 0 -0.451102 -1.396044 0.507595 15 1 0 -0.112257 -1.043309 1.476376 16 1 0 -0.387744 -2.469989 0.395241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3974502 3.8634051 2.4537806 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0320445750 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: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 0.001102 0.000834 -0.028026 Ang= 3.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112862961503 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585128 0.000907005 -0.000306614 2 1 0.000033546 0.000000608 -0.000023668 3 1 0.000010832 0.000000203 0.000026001 4 6 -0.000449252 -0.000497034 -0.000164742 5 1 -0.000001856 -0.000001056 -0.000004132 6 1 -0.000031559 0.000039754 -0.000027708 7 6 -0.000498658 -0.000573607 0.000387188 8 1 -0.000029021 0.000002036 -0.000018613 9 6 0.001096676 -0.000162091 0.000033808 10 1 -0.000009373 0.000022011 -0.000040155 11 1 0.000019909 -0.000045310 -0.000031498 12 6 -0.000035943 0.000605067 0.000235046 13 1 -0.000036819 0.000009502 -0.000028099 14 6 0.000485969 -0.000293293 -0.000058254 15 1 0.000048583 -0.000021455 0.000035301 16 1 -0.000017906 0.000007659 -0.000013861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096676 RMS 0.000304840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616053 RMS 0.000119109 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07630 0.00233 0.00667 0.00730 0.00950 Eigenvalues --- 0.01138 0.01287 0.01701 0.01842 0.02021 Eigenvalues --- 0.02200 0.02454 0.02496 0.02612 0.02866 Eigenvalues --- 0.03269 0.03822 0.03919 0.04067 0.04131 Eigenvalues --- 0.04386 0.04975 0.05601 0.05769 0.08435 Eigenvalues --- 0.10717 0.10929 0.12356 0.22340 0.22425 Eigenvalues --- 0.24328 0.24722 0.26439 0.26896 0.26934 Eigenvalues --- 0.27203 0.27378 0.27738 0.39266 0.57278 Eigenvalues --- 0.57933 0.65820 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D41 D8 1 -0.56155 -0.50362 0.16567 -0.15896 -0.15780 D38 D50 R12 D1 R3 1 -0.14354 0.14268 -0.13920 0.13348 0.13134 RFO step: Lambda0=1.021926349D-05 Lambda=-1.02823319D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237591 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04679 -0.00005 0.00000 -0.00037 -0.00037 2.04642 R2 2.04765 -0.00002 0.00000 -0.00020 -0.00020 2.04745 R3 2.61056 -0.00050 0.00000 0.00060 0.00060 2.61116 R4 3.98289 0.00061 0.00000 0.00523 0.00523 3.98812 R5 4.29740 0.00020 0.00000 0.00563 0.00563 4.30303 R6 2.04656 0.00000 0.00000 0.00036 0.00036 2.04693 R7 2.04553 -0.00001 0.00000 0.00033 0.00033 2.04586 R8 4.01724 0.00032 0.00000 -0.01486 -0.01486 4.00239 R9 4.28781 0.00013 0.00000 0.00866 0.00866 4.29646 R10 2.05905 0.00000 0.00000 0.00003 0.00003 2.05907 R11 2.60811 -0.00062 0.00000 -0.00022 -0.00022 2.60789 R12 2.66708 0.00035 0.00000 -0.00047 -0.00047 2.66661 R13 2.04478 -0.00001 0.00000 -0.00008 -0.00008 2.04470 R14 2.05197 -0.00005 0.00000 -0.00034 -0.00034 2.05163 R15 2.05943 0.00000 0.00000 -0.00018 -0.00018 2.05925 R16 2.60596 -0.00039 0.00000 0.00104 0.00104 2.60699 R17 2.05083 0.00000 0.00000 0.00035 0.00036 2.05119 R18 2.04405 0.00001 0.00000 0.00030 0.00030 2.04435 A1 1.99281 0.00000 0.00000 -0.00015 -0.00015 1.99266 A2 2.10936 0.00004 0.00000 0.00044 0.00044 2.10980 A3 1.56436 -0.00007 0.00000 0.00031 0.00031 1.56467 A4 2.10508 -0.00001 0.00000 -0.00011 -0.00011 2.10497 A5 1.57589 0.00002 0.00000 -0.00051 -0.00051 1.57538 A6 1.91837 -0.00002 0.00000 -0.00026 -0.00026 1.91811 A7 1.38262 0.00009 0.00000 0.00049 0.00049 1.38311 A8 2.10757 -0.00002 0.00000 -0.00123 -0.00124 2.10633 A9 2.11136 0.00003 0.00000 -0.00081 -0.00081 2.11054 A10 1.91770 -0.00001 0.00000 -0.00002 -0.00002 1.91767 A11 1.99468 0.00000 0.00000 -0.00098 -0.00100 1.99368 A12 1.56501 0.00004 0.00000 0.00457 0.00458 1.56959 A13 1.55992 -0.00005 0.00000 0.00322 0.00322 1.56314 A14 1.39178 0.00006 0.00000 -0.00380 -0.00380 1.38798 A15 2.09684 0.00000 0.00000 0.00010 0.00010 2.09694 A16 2.06532 0.00002 0.00000 0.00034 0.00034 2.06567 A17 2.10700 -0.00002 0.00000 -0.00062 -0.00062 2.10638 A18 1.74629 0.00005 0.00000 -0.00121 -0.00121 1.74508 A19 1.78098 -0.00001 0.00000 0.00004 0.00004 1.78103 A20 1.52748 -0.00010 0.00000 0.00075 0.00075 1.52822 A21 2.11078 -0.00003 0.00000 -0.00003 -0.00003 2.11075 A22 2.12414 0.00006 0.00000 0.00032 0.00032 2.12446 A23 1.97840 0.00000 0.00000 -0.00007 -0.00007 1.97832 A24 1.41536 0.00012 0.00000 0.00007 0.00007 1.41543 A25 2.06468 0.00002 0.00000 0.00067 0.00067 2.06535 A26 2.10804 -0.00003 0.00000 -0.00108 -0.00108 2.10696 A27 2.09678 0.00000 0.00000 0.00006 0.00005 2.09684 A28 1.74074 0.00006 0.00000 0.00257 0.00257 1.74331 A29 1.51626 -0.00003 0.00000 0.00717 0.00718 1.52344 A30 1.78371 -0.00004 0.00000 -0.00293 -0.00293 1.78078 A31 2.12713 0.00001 0.00000 -0.00145 -0.00148 2.12565 A32 2.11244 -0.00001 0.00000 -0.00093 -0.00093 2.11151 A33 1.97920 0.00000 0.00000 -0.00018 -0.00018 1.97902 A34 1.43118 0.00004 0.00000 -0.00774 -0.00773 1.42345 D1 1.97482 -0.00005 0.00000 -0.00145 -0.00145 1.97337 D2 -1.57330 0.00001 0.00000 -0.00103 -0.00103 -1.57433 D3 0.40133 -0.00005 0.00000 -0.00103 -0.00103 0.40030 D4 -2.71473 -0.00006 0.00000 0.00360 0.00360 -2.71113 D5 0.01245 -0.00004 0.00000 -0.00522 -0.00522 0.00723 D6 1.78817 -0.00010 0.00000 -0.00156 -0.00156 1.78661 D7 -0.00564 0.00001 0.00000 0.00405 0.00405 -0.00159 D8 2.72154 0.00003 0.00000 -0.00477 -0.00477 2.71677 D9 -1.78592 -0.00003 0.00000 -0.00111 -0.00111 -1.78703 D10 1.78765 0.00002 0.00000 0.00316 0.00316 1.79081 D11 -1.76836 0.00004 0.00000 -0.00566 -0.00566 -1.77402 D12 0.00736 -0.00002 0.00000 -0.00200 -0.00200 0.00536 D13 -3.06003 -0.00002 0.00000 0.00081 0.00081 -3.05922 D14 1.04376 0.00000 0.00000 0.00129 0.00129 1.04504 D15 -0.93470 0.00002 0.00000 0.00120 0.00120 -0.93350 D16 1.23036 -0.00002 0.00000 0.00096 0.00096 1.23132 D17 -0.94904 0.00000 0.00000 0.00144 0.00144 -0.94760 D18 -2.92749 0.00003 0.00000 0.00135 0.00135 -2.92614 D19 -0.91499 -0.00001 0.00000 0.00137 0.00137 -0.91362 D20 -3.09439 0.00001 0.00000 0.00184 0.00185 -3.09254 D21 1.21034 0.00003 0.00000 0.00176 0.00176 1.21210 D22 -0.87489 -0.00006 0.00000 0.00114 0.00114 -0.87375 D23 1.57482 -0.00002 0.00000 0.00113 0.00113 1.57596 D24 -1.95616 0.00000 0.00000 -0.00722 -0.00721 -1.96337 D25 -0.39662 0.00002 0.00000 -0.00073 -0.00072 -0.39735 D26 0.90152 -0.00001 0.00000 0.00268 0.00268 0.90421 D27 -1.22461 -0.00002 0.00000 0.00284 0.00283 -1.22177 D28 3.08159 -0.00001 0.00000 0.00160 0.00160 3.08319 D29 -1.24170 -0.00001 0.00000 0.00207 0.00208 -1.23962 D30 2.91536 -0.00001 0.00000 0.00223 0.00223 2.91759 D31 0.93837 -0.00001 0.00000 0.00099 0.00100 0.93936 D32 3.04670 0.00000 0.00000 0.00315 0.00316 3.04986 D33 0.92057 -0.00001 0.00000 0.00332 0.00331 0.92388 D34 -1.05642 0.00000 0.00000 0.00208 0.00208 -1.05434 D35 0.86964 0.00003 0.00000 -0.00118 -0.00119 0.86845 D36 -1.91505 -0.00002 0.00000 -0.00129 -0.00130 -1.91634 D37 0.01688 -0.00001 0.00000 -0.00211 -0.00211 0.01477 D38 2.73948 0.00005 0.00000 -0.00149 -0.00150 2.73798 D39 1.04447 -0.00005 0.00000 -0.00242 -0.00242 1.04205 D40 2.97639 -0.00004 0.00000 -0.00323 -0.00323 2.97316 D41 -0.58420 0.00003 0.00000 -0.00262 -0.00262 -0.58682 D42 0.00078 -0.00001 0.00000 0.00027 0.00027 0.00105 D43 2.96558 -0.00003 0.00000 -0.00195 -0.00195 2.96364 D44 -2.96195 0.00001 0.00000 0.00140 0.00140 -2.96055 D45 0.00285 0.00000 0.00000 -0.00082 -0.00082 0.00203 D46 0.39825 -0.00005 0.00000 -0.00100 -0.00100 0.39724 D47 2.14864 -0.00005 0.00000 -0.00194 -0.00194 2.14670 D48 -1.38285 0.00001 0.00000 -0.00137 -0.00137 -1.38422 D49 -1.03657 -0.00002 0.00000 -0.00265 -0.00266 -1.03923 D50 0.57582 -0.00001 0.00000 0.00724 0.00723 0.58305 D51 -2.96864 -0.00001 0.00000 -0.00047 -0.00047 -2.96910 D52 1.92499 -0.00003 0.00000 -0.00485 -0.00486 1.92013 D53 -2.74580 -0.00003 0.00000 0.00504 0.00503 -2.74077 D54 -0.00708 -0.00002 0.00000 -0.00266 -0.00266 -0.00974 D55 -0.39350 0.00002 0.00000 -0.00074 -0.00075 -0.39425 D56 -2.13057 -0.00004 0.00000 -0.00815 -0.00815 -2.13873 D57 1.38577 -0.00004 0.00000 -0.00086 -0.00086 1.38492 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.011245 0.001800 NO RMS Displacement 0.002375 0.001200 NO Predicted change in Energy=-3.087014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681135 1.419332 0.006493 2 1 0 -3.330636 1.020614 0.775836 3 1 0 -2.667492 0.838020 -0.907717 4 6 0 -2.332792 2.756419 -0.004779 5 1 0 -2.039488 3.243451 -0.926771 6 1 0 -2.696164 3.432495 0.758734 7 6 0 -0.059533 0.716306 -0.030947 8 1 0 0.370857 0.058891 -0.785819 9 6 0 -1.087304 0.268242 0.773680 10 1 0 -1.469918 -0.739322 0.677944 11 1 0 -1.291167 0.715780 1.741586 12 6 0 0.300404 2.080648 -0.046593 13 1 0 0.994082 2.423791 -0.813747 14 6 0 -0.365803 2.994364 0.743647 15 1 0 -0.759888 2.726853 1.719004 16 1 0 -0.205321 4.057291 0.622083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082920 0.000000 3 H 1.083463 1.818640 0.000000 4 C 1.381764 2.148971 2.146527 0.000000 5 H 2.147114 3.083332 2.486132 1.083188 0.000000 6 H 2.149166 2.493997 3.083696 1.082622 1.818760 7 C 2.714489 3.382842 2.754086 3.054579 3.333044 8 H 3.434126 4.130948 3.139024 3.898256 3.996380 9 C 2.110423 2.366137 2.376707 2.889336 3.556691 10 H 2.564700 2.563050 2.537029 3.664815 4.331512 11 H 2.331854 2.277066 2.987979 2.880795 3.750897 12 C 3.054461 3.870984 3.330776 2.718848 2.757157 13 H 3.897301 4.816520 3.991319 3.439936 3.144386 14 C 2.895667 3.561877 3.560141 2.117972 2.377722 15 H 2.886780 3.226386 3.755837 2.333737 2.984019 16 H 3.669800 4.360349 4.332007 2.571256 2.534848 6 7 8 9 10 6 H 0.000000 7 C 3.866925 0.000000 8 H 4.813883 1.089615 0.000000 9 C 3.549810 1.380036 2.145251 0.000000 10 H 4.349053 2.147223 2.483586 1.082009 0.000000 11 H 3.212562 2.158425 3.095417 1.085676 1.811245 12 C 3.384592 1.411109 2.153816 2.425572 3.407525 13 H 4.136193 2.153691 2.445801 3.390942 4.278051 14 C 2.371238 2.425562 3.391009 2.820144 3.894073 15 H 2.273591 2.755926 3.830241 2.654356 3.688132 16 H 2.571642 3.407328 4.278010 3.893298 4.960828 11 12 13 14 15 11 H 0.000000 12 C 2.755639 0.000000 13 H 3.830064 1.089707 0.000000 14 C 2.654077 1.379561 2.144835 0.000000 15 H 2.080188 2.158502 3.095655 1.085443 0.000000 16 H 3.687552 2.147091 2.483646 1.081825 1.811310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466071 0.668132 -0.255184 2 1 0 2.004585 1.217451 0.507029 3 1 0 1.311396 1.220541 -1.174319 4 6 0 1.445942 -0.713484 -0.252894 5 1 0 1.273894 -1.265302 -1.168968 6 1 0 1.962343 -1.276177 0.514423 7 6 0 -1.247631 0.726706 -0.284096 8 1 0 -1.824653 1.255411 -1.042236 9 6 0 -0.353346 1.414311 0.510859 10 1 0 -0.221860 2.482996 0.404239 11 1 0 -0.045578 1.037617 1.481463 12 6 0 -1.272548 -0.684183 -0.285879 13 1 0 -1.867190 -1.190017 -1.046138 14 6 0 -0.405367 -1.405352 0.508539 15 1 0 -0.083008 -1.042233 1.479320 16 1 0 -0.308657 -2.477068 0.397113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998284 3.8669443 2.4561583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0529853007 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: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.000561 -0.000062 -0.014794 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861258884 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 -0.000073161 -0.000148615 0.000002308 2 1 0.000004928 0.000009259 0.000019308 3 1 0.000000294 -0.000010869 0.000001079 4 6 0.000299083 0.000111823 0.000085272 5 1 -0.000019404 0.000003325 -0.000030963 6 1 -0.000069423 0.000030852 -0.000005247 7 6 0.000037848 0.000145059 -0.000051016 8 1 0.000011381 -0.000005186 0.000011978 9 6 -0.000030023 -0.000026059 0.000029422 10 1 -0.000000521 0.000003249 -0.000013751 11 1 -0.000007592 -0.000008159 0.000004096 12 6 0.000039794 -0.000183824 -0.000094903 13 1 0.000016464 -0.000005683 0.000014085 14 6 -0.000280697 0.000069884 -0.000036911 15 1 0.000022617 0.000000434 0.000028779 16 1 0.000048413 0.000014510 0.000036464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299083 RMS 0.000080069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151095 RMS 0.000028335 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07867 0.00205 0.00592 0.00691 0.00912 Eigenvalues --- 0.01134 0.01279 0.01702 0.01849 0.02019 Eigenvalues --- 0.02218 0.02447 0.02505 0.02615 0.02860 Eigenvalues --- 0.03271 0.03825 0.03917 0.04068 0.04139 Eigenvalues --- 0.04385 0.04977 0.05602 0.05785 0.08440 Eigenvalues --- 0.10716 0.10929 0.12356 0.22340 0.22423 Eigenvalues --- 0.24327 0.24716 0.26439 0.26896 0.26934 Eigenvalues --- 0.27203 0.27378 0.27737 0.39226 0.57272 Eigenvalues --- 0.57932 0.65786 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D8 D41 1 -0.53852 -0.52525 0.16509 -0.16158 -0.15449 D50 R12 D38 D53 R3 1 0.14949 -0.14144 -0.14081 0.13434 0.13357 RFO step: Lambda0=3.347159003D-07 Lambda=-2.33172214D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196738 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04642 0.00001 0.00000 -0.00024 -0.00024 2.04618 R2 2.04745 0.00000 0.00000 -0.00024 -0.00024 2.04721 R3 2.61116 0.00015 0.00000 -0.00004 -0.00004 2.61112 R4 3.98812 -0.00003 0.00000 0.00803 0.00802 3.99615 R5 4.30303 0.00000 0.00000 -0.00149 -0.00149 4.30155 R6 2.04693 0.00002 0.00000 0.00027 0.00027 2.04720 R7 2.04586 0.00004 0.00000 0.00035 0.00035 2.04621 R8 4.00239 -0.00011 0.00000 -0.00600 -0.00600 3.99639 R9 4.29646 -0.00002 0.00000 0.00255 0.00255 4.29901 R10 2.05907 0.00000 0.00000 0.00010 0.00010 2.05918 R11 2.60789 0.00006 0.00000 -0.00055 -0.00055 2.60734 R12 2.66661 -0.00010 0.00000 -0.00001 0.00000 2.66661 R13 2.04470 0.00000 0.00000 -0.00017 -0.00017 2.04453 R14 2.05163 0.00000 0.00000 -0.00021 -0.00021 2.05142 R15 2.05925 0.00000 0.00000 -0.00007 -0.00007 2.05918 R16 2.60699 0.00014 0.00000 0.00038 0.00038 2.60737 R17 2.05119 0.00001 0.00000 0.00020 0.00020 2.05139 R18 2.04435 0.00002 0.00000 0.00021 0.00021 2.04456 A1 1.99266 0.00000 0.00000 0.00045 0.00045 1.99311 A2 2.10980 0.00000 0.00000 0.00042 0.00043 2.11023 A3 1.56467 0.00001 0.00000 -0.00065 -0.00065 1.56402 A4 2.10497 0.00000 0.00000 0.00070 0.00070 2.10566 A5 1.57538 -0.00001 0.00000 -0.00285 -0.00285 1.57253 A6 1.91811 -0.00001 0.00000 -0.00038 -0.00038 1.91772 A7 1.38311 -0.00001 0.00000 0.00199 0.00199 1.38510 A8 2.10633 -0.00001 0.00000 -0.00057 -0.00057 2.10576 A9 2.11054 -0.00001 0.00000 -0.00049 -0.00049 2.11005 A10 1.91767 0.00000 0.00000 0.00042 0.00041 1.91808 A11 1.99368 0.00000 0.00000 -0.00043 -0.00043 1.99325 A12 1.56959 0.00001 0.00000 0.00223 0.00224 1.57183 A13 1.56314 0.00002 0.00000 0.00107 0.00108 1.56422 A14 1.38798 -0.00003 0.00000 -0.00224 -0.00224 1.38574 A15 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A16 2.06567 -0.00001 0.00000 -0.00020 -0.00020 2.06546 A17 2.10638 0.00002 0.00000 0.00044 0.00044 2.10682 A18 1.74508 -0.00001 0.00000 -0.00119 -0.00118 1.74390 A19 1.78103 0.00000 0.00000 0.00018 0.00018 1.78120 A20 1.52822 0.00000 0.00000 -0.00242 -0.00242 1.52580 A21 2.11075 0.00000 0.00000 0.00039 0.00038 2.11114 A22 2.12446 0.00000 0.00000 0.00067 0.00067 2.12513 A23 1.97832 0.00000 0.00000 0.00030 0.00030 1.97862 A24 1.41543 0.00000 0.00000 0.00371 0.00371 1.41913 A25 2.06535 0.00000 0.00000 0.00010 0.00010 2.06545 A26 2.10696 0.00000 0.00000 -0.00008 -0.00008 2.10689 A27 2.09684 0.00000 0.00000 0.00000 0.00000 2.09683 A28 1.74331 -0.00001 0.00000 0.00088 0.00088 1.74419 A29 1.52344 0.00002 0.00000 0.00172 0.00172 1.52516 A30 1.78078 0.00003 0.00000 0.00079 0.00079 1.78157 A31 2.12565 -0.00001 0.00000 -0.00034 -0.00035 2.12530 A32 2.11151 0.00000 0.00000 -0.00049 -0.00049 2.11102 A33 1.97902 -0.00001 0.00000 -0.00048 -0.00048 1.97854 A34 1.42345 -0.00002 0.00000 -0.00285 -0.00285 1.42060 D1 1.97337 0.00000 0.00000 -0.00469 -0.00469 1.96868 D2 -1.57433 0.00001 0.00000 -0.00050 -0.00050 -1.57483 D3 0.40030 0.00000 0.00000 -0.00127 -0.00127 0.39903 D4 -2.71113 0.00000 0.00000 -0.00207 -0.00207 -2.71320 D5 0.00723 -0.00003 0.00000 -0.00630 -0.00630 0.00093 D6 1.78661 0.00000 0.00000 -0.00490 -0.00490 1.78171 D7 -0.00159 0.00002 0.00000 0.00232 0.00232 0.00073 D8 2.71677 -0.00002 0.00000 -0.00191 -0.00191 2.71486 D9 -1.78703 0.00001 0.00000 -0.00051 -0.00051 -1.78754 D10 1.79081 0.00000 0.00000 -0.00119 -0.00119 1.78961 D11 -1.77402 -0.00004 0.00000 -0.00543 -0.00542 -1.77945 D12 0.00536 -0.00001 0.00000 -0.00402 -0.00402 0.00134 D13 -3.05922 0.00001 0.00000 0.00356 0.00356 -3.05566 D14 1.04504 0.00001 0.00000 0.00353 0.00353 1.04857 D15 -0.93350 0.00001 0.00000 0.00373 0.00373 -0.92977 D16 1.23132 0.00000 0.00000 0.00309 0.00309 1.23441 D17 -0.94760 0.00001 0.00000 0.00306 0.00306 -0.94454 D18 -2.92614 0.00000 0.00000 0.00327 0.00327 -2.92287 D19 -0.91362 0.00001 0.00000 0.00365 0.00365 -0.90997 D20 -3.09254 0.00001 0.00000 0.00363 0.00363 -3.08892 D21 1.21210 0.00001 0.00000 0.00383 0.00383 1.21593 D22 -0.87375 0.00001 0.00000 0.00176 0.00176 -0.87198 D23 1.57596 0.00001 0.00000 -0.00001 -0.00001 1.57594 D24 -1.96337 -0.00003 0.00000 -0.00402 -0.00402 -1.96739 D25 -0.39735 -0.00001 0.00000 -0.00108 -0.00108 -0.39843 D26 0.90421 0.00000 0.00000 0.00340 0.00340 0.90761 D27 -1.22177 0.00000 0.00000 0.00340 0.00340 -1.21837 D28 3.08319 0.00000 0.00000 0.00349 0.00349 3.08668 D29 -1.23962 0.00000 0.00000 0.00296 0.00296 -1.23666 D30 2.91759 0.00000 0.00000 0.00296 0.00296 2.92055 D31 0.93936 0.00001 0.00000 0.00305 0.00305 0.94241 D32 3.04986 0.00000 0.00000 0.00341 0.00341 3.05328 D33 0.92388 0.00000 0.00000 0.00341 0.00341 0.92730 D34 -1.05434 0.00000 0.00000 0.00350 0.00351 -1.05084 D35 0.86845 -0.00002 0.00000 0.00167 0.00167 0.87012 D36 -1.91634 -0.00001 0.00000 -0.00208 -0.00208 -1.91842 D37 0.01477 -0.00002 0.00000 -0.00254 -0.00254 0.01224 D38 2.73798 -0.00001 0.00000 0.00142 0.00142 2.73940 D39 1.04205 0.00000 0.00000 -0.00111 -0.00111 1.04093 D40 2.97316 0.00000 0.00000 -0.00157 -0.00157 2.97159 D41 -0.58682 0.00001 0.00000 0.00239 0.00239 -0.58443 D42 0.00105 -0.00001 0.00000 -0.00115 -0.00115 -0.00009 D43 2.96364 0.00001 0.00000 -0.00105 -0.00105 2.96259 D44 -2.96055 -0.00002 0.00000 -0.00210 -0.00210 -2.96265 D45 0.00203 -0.00001 0.00000 -0.00200 -0.00200 0.00003 D46 0.39724 0.00000 0.00000 -0.00131 -0.00131 0.39594 D47 2.14670 -0.00001 0.00000 -0.00416 -0.00416 2.14254 D48 -1.38422 0.00000 0.00000 -0.00047 -0.00047 -1.38469 D49 -1.03923 -0.00001 0.00000 -0.00114 -0.00114 -1.04037 D50 0.58305 0.00001 0.00000 0.00140 0.00140 0.58445 D51 -2.96910 -0.00004 0.00000 -0.00254 -0.00254 -2.97164 D52 1.92013 0.00001 0.00000 -0.00103 -0.00103 1.91911 D53 -2.74077 0.00002 0.00000 0.00151 0.00151 -2.73926 D54 -0.00974 -0.00002 0.00000 -0.00243 -0.00243 -0.01217 D55 -0.39425 -0.00001 0.00000 -0.00108 -0.00108 -0.39532 D56 -2.13873 -0.00002 0.00000 -0.00316 -0.00316 -2.14188 D57 1.38492 0.00003 0.00000 0.00051 0.00051 1.38543 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006373 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-9.984914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682397 1.421154 0.007564 2 1 0 -3.330042 1.023936 0.779068 3 1 0 -2.669233 0.837555 -0.905043 4 6 0 -2.331464 2.757522 -0.005889 5 1 0 -2.038443 3.242321 -0.929315 6 1 0 -2.696006 3.435812 0.755361 7 6 0 -0.059062 0.716029 -0.031360 8 1 0 0.371914 0.059496 -0.786743 9 6 0 -1.085313 0.266045 0.773640 10 1 0 -1.468078 -0.741236 0.676565 11 1 0 -1.290646 0.713273 1.741255 12 6 0 0.299730 2.080678 -0.046358 13 1 0 0.993841 2.424662 -0.812692 14 6 0 -0.368110 2.993694 0.743665 15 1 0 -0.761618 2.725509 1.719187 16 1 0 -0.206372 4.056726 0.623729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083334 1.818691 0.000000 4 C 1.381743 2.149101 2.146820 0.000000 5 H 2.146875 3.083510 2.486239 1.083331 0.000000 6 H 2.149007 2.493934 3.083601 1.082807 1.818781 7 C 2.716726 3.383919 2.755192 3.054857 3.332630 8 H 3.437129 4.133568 3.141329 3.898375 3.995063 9 C 2.114669 2.369226 2.377689 2.892752 3.559036 10 H 2.568669 2.567732 2.537092 3.667763 4.332770 11 H 2.333185 2.276280 2.986443 2.883535 3.753297 12 C 3.054663 3.869532 3.331282 2.717156 2.756099 13 H 3.898023 4.815776 3.993188 3.437933 3.142756 14 C 2.893207 3.557279 3.558418 2.114797 2.377118 15 H 2.884508 3.221175 3.753658 2.332665 2.985287 16 H 3.668324 4.356518 4.331961 2.569118 2.536077 6 7 8 9 10 6 H 0.000000 7 C 3.869060 0.000000 8 H 4.815572 1.089669 0.000000 9 C 3.555571 1.379747 2.144987 0.000000 10 H 4.354509 2.147116 2.483549 1.081919 0.000000 11 H 3.218578 2.158465 3.095530 1.085565 1.811255 12 C 3.384314 1.411107 2.153731 2.425621 3.407487 13 H 4.134754 2.153721 2.445707 3.391012 4.278066 14 C 2.369537 2.425681 3.391062 2.820522 3.894115 15 H 2.274939 2.756086 3.830431 2.654769 3.688424 16 H 2.569268 3.407506 4.278048 3.894133 4.961364 11 12 13 14 15 11 H 0.000000 12 C 2.755840 0.000000 13 H 3.830194 1.089671 0.000000 14 C 2.654539 1.379763 2.144984 0.000000 15 H 2.080734 2.158568 3.095571 1.085548 0.000000 16 H 3.688251 2.147073 2.483435 1.081934 1.811205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456787 0.690009 -0.254444 2 1 0 1.984970 1.246463 0.509640 3 1 0 1.293161 1.241670 -1.172327 4 6 0 1.456184 -0.691734 -0.253518 5 1 0 1.292760 -1.244569 -1.170728 6 1 0 1.983234 -1.247469 0.511889 7 6 0 -1.259718 0.706494 -0.284928 8 1 0 -1.845494 1.224400 -1.043887 9 6 0 -0.378582 1.410332 0.510002 10 1 0 -0.264083 2.480682 0.401419 11 1 0 -0.063480 1.039876 1.480530 12 6 0 -1.260756 -0.704613 -0.285240 13 1 0 -1.847370 -1.221305 -1.044383 14 6 0 -0.380708 -1.410189 0.509381 15 1 0 -0.064984 -1.040858 1.480116 16 1 0 -0.267957 -2.480680 0.400221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991678 3.8661047 2.4556000 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0462822705 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: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000331 0.000031 -0.008037 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860227300 A.U. after 14 cycles NFock= 13 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 0.000003964 -0.000028465 0.000006514 2 1 0.000014210 0.000000583 0.000013888 3 1 0.000005185 -0.000005248 -0.000000018 4 6 0.000001293 0.000035178 -0.000003798 5 1 0.000010631 -0.000002646 0.000003469 6 1 0.000003643 0.000001542 -0.000004416 7 6 0.000022882 0.000021210 -0.000021806 8 1 0.000001756 0.000000630 -0.000000394 9 6 -0.000034848 -0.000007032 0.000011678 10 1 0.000000600 -0.000003547 0.000001276 11 1 -0.000014611 0.000002972 -0.000007216 12 6 0.000000148 -0.000012917 -0.000003296 13 1 -0.000002822 0.000000010 -0.000003112 14 6 0.000001486 0.000008809 0.000010908 15 1 -0.000001106 -0.000009318 -0.000000619 16 1 -0.000012412 -0.000001761 -0.000003057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035178 RMS 0.000011663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032338 RMS 0.000005428 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07511 0.00159 0.00600 0.00691 0.00927 Eigenvalues --- 0.01135 0.01288 0.01702 0.01851 0.02020 Eigenvalues --- 0.02217 0.02461 0.02500 0.02614 0.02861 Eigenvalues --- 0.03270 0.03823 0.03919 0.04066 0.04138 Eigenvalues --- 0.04386 0.04973 0.05599 0.05771 0.08436 Eigenvalues --- 0.10718 0.10929 0.12356 0.22340 0.22423 Eigenvalues --- 0.24327 0.24714 0.26439 0.26896 0.26934 Eigenvalues --- 0.27203 0.27378 0.27737 0.39287 0.57277 Eigenvalues --- 0.57933 0.65821 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D8 D41 1 -0.54002 -0.52674 0.16310 -0.16150 -0.15483 D50 D38 R12 D53 R3 1 0.14981 -0.13933 -0.13876 0.13246 0.13117 RFO step: Lambda0=6.444843721D-09 Lambda=-9.36419160D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049959 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04719 R3 2.61112 0.00003 0.00000 0.00002 0.00002 2.61114 R4 3.99615 -0.00002 0.00000 0.00031 0.00031 3.99646 R5 4.30155 -0.00001 0.00000 -0.00155 -0.00155 4.30000 R6 2.04720 0.00000 0.00000 0.00001 0.00001 2.04720 R7 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 R8 3.99639 -0.00001 0.00000 -0.00026 -0.00026 3.99612 R9 4.29901 0.00000 0.00000 0.00080 0.00080 4.29981 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.60734 0.00003 0.00000 0.00002 0.00002 2.60736 R12 2.66661 -0.00001 0.00000 0.00001 0.00001 2.66661 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R14 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R15 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R16 2.60737 0.00001 0.00000 0.00001 0.00001 2.60739 R17 2.05139 0.00000 0.00000 0.00003 0.00003 2.05142 R18 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 A1 1.99311 0.00000 0.00000 0.00013 0.00013 1.99324 A2 2.11023 0.00000 0.00000 -0.00007 -0.00007 2.11015 A3 1.56402 0.00000 0.00000 -0.00006 -0.00006 1.56396 A4 2.10566 0.00000 0.00000 0.00008 0.00008 2.10574 A5 1.57253 0.00000 0.00000 -0.00044 -0.00044 1.57209 A6 1.91772 0.00000 0.00000 0.00016 0.00016 1.91789 A7 1.38510 0.00000 0.00000 0.00040 0.00040 1.38550 A8 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A9 2.11005 0.00000 0.00000 0.00007 0.00007 2.11012 A10 1.91808 0.00000 0.00000 -0.00018 -0.00018 1.91790 A11 1.99325 0.00000 0.00000 0.00000 0.00000 1.99324 A12 1.57183 0.00000 0.00000 0.00030 0.00030 1.57213 A13 1.56422 0.00000 0.00000 -0.00021 -0.00021 1.56400 A14 1.38574 0.00000 0.00000 -0.00019 -0.00019 1.38555 A15 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A16 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A17 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A18 1.74390 0.00000 0.00000 0.00006 0.00006 1.74396 A19 1.78120 0.00000 0.00000 0.00017 0.00017 1.78138 A20 1.52580 0.00000 0.00000 -0.00046 -0.00046 1.52533 A21 2.11114 0.00000 0.00000 0.00000 0.00000 2.11114 A22 2.12513 0.00000 0.00000 0.00009 0.00009 2.12522 A23 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A24 1.41913 0.00000 0.00000 0.00080 0.00080 1.41993 A25 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A26 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A27 2.09683 0.00000 0.00000 0.00002 0.00003 2.09686 A28 1.74419 0.00000 0.00000 -0.00013 -0.00013 1.74406 A29 1.52516 0.00000 0.00000 0.00030 0.00030 1.52546 A30 1.78157 -0.00001 0.00000 -0.00031 -0.00031 1.78126 A31 2.12530 0.00000 0.00000 -0.00012 -0.00012 2.12519 A32 2.11102 0.00000 0.00000 0.00010 0.00010 2.11112 A33 1.97854 0.00000 0.00000 0.00008 0.00008 1.97862 A34 1.42060 0.00000 0.00000 -0.00069 -0.00069 1.41991 D1 1.96868 0.00000 0.00000 -0.00075 -0.00075 1.96794 D2 -1.57483 0.00000 0.00000 -0.00037 -0.00037 -1.57520 D3 0.39903 0.00000 0.00000 -0.00024 -0.00024 0.39879 D4 -2.71320 -0.00001 0.00000 -0.00094 -0.00094 -2.71414 D5 0.00093 0.00000 0.00000 -0.00082 -0.00082 0.00011 D6 1.78171 0.00000 0.00000 -0.00118 -0.00118 1.78053 D7 0.00073 0.00000 0.00000 -0.00053 -0.00053 0.00020 D8 2.71486 0.00000 0.00000 -0.00041 -0.00041 2.71445 D9 -1.78754 0.00000 0.00000 -0.00078 -0.00078 -1.78832 D10 1.78961 -0.00001 0.00000 -0.00094 -0.00094 1.78867 D11 -1.77945 0.00000 0.00000 -0.00082 -0.00082 -1.78026 D12 0.00134 0.00000 0.00000 -0.00118 -0.00118 0.00016 D13 -3.05566 0.00000 0.00000 0.00108 0.00108 -3.05458 D14 1.04857 0.00000 0.00000 0.00100 0.00100 1.04957 D15 -0.92977 0.00000 0.00000 0.00109 0.00109 -0.92867 D16 1.23441 0.00000 0.00000 0.00095 0.00095 1.23536 D17 -0.94454 0.00000 0.00000 0.00086 0.00086 -0.94367 D18 -2.92287 0.00000 0.00000 0.00096 0.00096 -2.92191 D19 -0.90997 0.00000 0.00000 0.00102 0.00102 -0.90895 D20 -3.08892 0.00000 0.00000 0.00093 0.00093 -3.08799 D21 1.21593 0.00000 0.00000 0.00103 0.00103 1.21695 D22 -0.87198 0.00000 0.00000 0.00071 0.00071 -0.87127 D23 1.57594 0.00000 0.00000 -0.00064 -0.00064 1.57530 D24 -1.96739 0.00000 0.00000 -0.00053 -0.00053 -1.96793 D25 -0.39843 0.00000 0.00000 -0.00030 -0.00030 -0.39873 D26 0.90761 0.00000 0.00000 0.00110 0.00110 0.90871 D27 -1.21837 0.00000 0.00000 0.00118 0.00118 -1.21720 D28 3.08668 0.00000 0.00000 0.00104 0.00104 3.08772 D29 -1.23666 0.00000 0.00000 0.00104 0.00104 -1.23562 D30 2.92055 0.00000 0.00000 0.00111 0.00111 2.92166 D31 0.94241 0.00000 0.00000 0.00098 0.00098 0.94339 D32 3.05328 0.00000 0.00000 0.00104 0.00104 3.05432 D33 0.92730 0.00000 0.00000 0.00112 0.00112 0.92841 D34 -1.05084 0.00000 0.00000 0.00099 0.00099 -1.04985 D35 0.87012 0.00000 0.00000 0.00088 0.00088 0.87100 D36 -1.91842 0.00000 0.00000 -0.00033 -0.00033 -1.91875 D37 0.01224 0.00000 0.00000 -0.00007 -0.00007 0.01216 D38 2.73940 0.00000 0.00000 0.00017 0.00017 2.73957 D39 1.04093 0.00000 0.00000 -0.00029 -0.00029 1.04064 D40 2.97159 0.00000 0.00000 -0.00003 -0.00003 2.97156 D41 -0.58443 0.00000 0.00000 0.00021 0.00021 -0.58422 D42 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D43 2.96259 0.00000 0.00000 0.00007 0.00007 2.96266 D44 -2.96265 0.00000 0.00000 0.00010 0.00010 -2.96255 D45 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D46 0.39594 0.00000 0.00000 -0.00024 -0.00024 0.39569 D47 2.14254 0.00000 0.00000 -0.00045 -0.00046 2.14208 D48 -1.38469 0.00000 0.00000 -0.00023 -0.00023 -1.38492 D49 -1.04037 0.00000 0.00000 -0.00039 -0.00039 -1.04076 D50 0.58445 0.00000 0.00000 -0.00014 -0.00014 0.58431 D51 -2.97164 0.00000 0.00000 0.00005 0.00005 -2.97159 D52 1.91911 0.00000 0.00000 -0.00047 -0.00047 1.91864 D53 -2.73926 0.00000 0.00000 -0.00022 -0.00022 -2.73948 D54 -0.01217 0.00000 0.00000 -0.00003 -0.00003 -0.01219 D55 -0.39532 0.00000 0.00000 -0.00031 -0.00031 -0.39564 D56 -2.14188 0.00000 0.00000 -0.00033 -0.00033 -2.14222 D57 1.38543 -0.00001 0.00000 -0.00052 -0.00052 1.38491 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-4.359856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682495 1.421342 0.007933 2 1 0 -3.329702 1.024665 0.780084 3 1 0 -2.669753 0.837195 -0.904323 4 6 0 -2.331277 2.757640 -0.006328 5 1 0 -2.037955 3.241750 -0.930023 6 1 0 -2.695715 3.436539 0.754421 7 6 0 -0.058982 0.716093 -0.031493 8 1 0 0.372120 0.059735 -0.786958 9 6 0 -1.085197 0.265831 0.773413 10 1 0 -1.467851 -0.741473 0.676132 11 1 0 -1.290797 0.712923 1.741027 12 6 0 0.299658 2.080787 -0.046262 13 1 0 0.993666 2.425004 -0.812581 14 6 0 -0.368318 2.993550 0.743951 15 1 0 -0.761861 2.724953 1.719363 16 1 0 -0.206841 4.056642 0.624277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381756 2.149069 2.146874 0.000000 5 H 2.146876 3.083592 2.486305 1.083334 0.000000 6 H 2.149055 2.493939 3.083617 1.082801 1.818775 7 C 2.716938 3.384004 2.755471 3.054811 3.332061 8 H 3.437513 4.134029 3.141848 3.898259 3.994264 9 C 2.114835 2.369320 2.377410 2.893064 3.558867 10 H 2.568973 2.568373 2.536652 3.668112 4.332530 11 H 2.332873 2.275462 2.985774 2.883872 3.753361 12 C 3.054675 3.869172 3.331695 2.716899 2.755595 13 H 3.898043 4.815500 3.993770 3.437432 3.141909 14 C 2.892918 3.556347 3.558550 2.114658 2.377284 15 H 2.883961 3.219787 3.753320 2.332840 2.985757 16 H 3.667907 4.355389 4.332135 2.568714 2.536311 6 7 8 9 10 6 H 0.000000 7 C 3.869218 0.000000 8 H 4.815627 1.089670 0.000000 9 C 3.556335 1.379756 2.144995 0.000000 10 H 4.355407 2.147124 2.483558 1.081920 0.000000 11 H 3.219514 2.158520 3.095587 1.085559 1.811248 12 C 3.383994 1.411110 2.153726 2.425645 3.407506 13 H 4.134033 2.153728 2.445705 3.391028 4.278073 14 C 2.369204 2.425657 3.391047 2.820502 3.894094 15 H 2.275359 2.755913 3.830267 2.654552 3.688206 16 H 2.568260 3.407516 4.278089 3.894097 4.961325 11 12 13 14 15 11 H 0.000000 12 C 2.755903 0.000000 13 H 3.830262 1.089668 0.000000 14 C 2.654503 1.379769 2.145003 0.000000 15 H 2.080507 2.158519 3.095575 1.085564 0.000000 16 H 3.688163 2.147129 2.483550 1.081925 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456034 0.691746 -0.254092 2 1 0 1.983214 1.248277 0.510630 3 1 0 1.291962 1.243810 -1.171647 4 6 0 1.456922 -0.690010 -0.253934 5 1 0 1.293743 -1.242494 -1.171402 6 1 0 1.984745 -1.245662 0.510992 7 6 0 -1.260696 0.704785 -0.285072 8 1 0 -1.847220 1.221710 -1.044124 9 6 0 -0.380576 1.410043 0.509740 10 1 0 -0.267576 2.480529 0.400922 11 1 0 -0.064768 1.040221 1.480274 12 6 0 -1.259749 -0.706325 -0.285115 13 1 0 -1.845537 -1.223995 -1.044225 14 6 0 -0.378719 -1.410458 0.509710 15 1 0 -0.063542 -1.040285 1.480321 16 1 0 -0.264315 -2.480794 0.400839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991460 3.8661613 2.4556514 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468377776 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: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000003 -0.000647 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860181474 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000003525 0.000002460 -0.000000470 2 1 0.000003452 0.000000021 0.000001078 3 1 0.000000510 -0.000000302 0.000000633 4 6 -0.000003258 -0.000004250 0.000000850 5 1 0.000002241 -0.000001370 0.000001772 6 1 -0.000002481 -0.000000181 -0.000001836 7 6 0.000000430 0.000001742 -0.000002918 8 1 -0.000000323 0.000000059 -0.000000197 9 6 -0.000001058 -0.000001592 0.000003416 10 1 -0.000000690 0.000000637 -0.000000440 11 1 -0.000001193 -0.000000269 -0.000002014 12 6 -0.000000090 0.000002586 0.000002209 13 1 0.000000048 -0.000000185 0.000000025 14 6 0.000005533 0.000000731 -0.000000483 15 1 -0.000001411 0.000000615 -0.000003179 16 1 0.000001815 -0.000000705 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005533 RMS 0.000001920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003433 RMS 0.000000919 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07438 0.00138 0.00604 0.00694 0.00926 Eigenvalues --- 0.01132 0.01271 0.01703 0.01862 0.02019 Eigenvalues --- 0.02220 0.02466 0.02490 0.02611 0.02862 Eigenvalues --- 0.03271 0.03821 0.03918 0.04066 0.04139 Eigenvalues --- 0.04386 0.04969 0.05596 0.05753 0.08435 Eigenvalues --- 0.10719 0.10929 0.12356 0.22340 0.22423 Eigenvalues --- 0.24327 0.24714 0.26439 0.26896 0.26934 Eigenvalues --- 0.27204 0.27377 0.27737 0.39331 0.57270 Eigenvalues --- 0.57932 0.65856 Eigenvectors required to have negative eigenvalues: R4 R8 D4 D8 D41 1 -0.54213 -0.52432 0.16425 -0.16114 -0.15623 D50 D38 R12 D53 R3 1 0.14959 -0.13962 -0.13785 0.13168 0.13021 RFO step: Lambda0=1.220883603D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010213 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99646 0.00000 0.00000 -0.00019 -0.00019 3.99627 R5 4.30000 0.00000 0.00000 -0.00012 -0.00012 4.29988 R6 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 3.99612 0.00000 0.00000 0.00013 0.00013 3.99625 R9 4.29981 0.00000 0.00000 0.00009 0.00009 4.29990 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R12 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R17 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R18 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 A1 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A2 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A3 1.56396 0.00000 0.00000 0.00006 0.00006 1.56402 A4 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A5 1.57209 0.00000 0.00000 -0.00002 -0.00002 1.57207 A6 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A7 1.38550 0.00000 0.00000 0.00000 0.00000 1.38550 A8 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A9 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A10 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A11 1.99324 0.00000 0.00000 0.00000 0.00000 1.99324 A12 1.57213 0.00000 0.00000 -0.00003 -0.00003 1.57209 A13 1.56400 0.00000 0.00000 0.00001 0.00001 1.56402 A14 1.38555 0.00000 0.00000 -0.00007 -0.00007 1.38548 A15 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A16 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A17 2.10684 0.00000 0.00000 0.00001 0.00001 2.10684 A18 1.74396 0.00000 0.00000 0.00006 0.00006 1.74401 A19 1.78138 0.00000 0.00000 -0.00004 -0.00004 1.78134 A20 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A21 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A22 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A23 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A24 1.41993 0.00000 0.00000 0.00003 0.00003 1.41996 A25 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A27 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A28 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A29 1.52546 0.00000 0.00000 -0.00009 -0.00009 1.52537 A30 1.78126 0.00000 0.00000 0.00010 0.00010 1.78137 A31 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A32 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A33 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97861 A34 1.41991 0.00000 0.00000 0.00003 0.00003 1.41994 D1 1.96794 0.00000 0.00000 -0.00004 -0.00004 1.96790 D2 -1.57520 0.00000 0.00000 -0.00009 -0.00009 -1.57529 D3 0.39879 0.00000 0.00000 -0.00004 -0.00004 0.39875 D4 -2.71414 0.00000 0.00000 -0.00017 -0.00017 -2.71430 D5 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D6 1.78053 0.00000 0.00000 -0.00013 -0.00013 1.78041 D7 0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D8 2.71445 0.00000 0.00000 -0.00019 -0.00019 2.71426 D9 -1.78832 0.00000 0.00000 -0.00017 -0.00017 -1.78849 D10 1.78867 0.00000 0.00000 -0.00024 -0.00024 1.78843 D11 -1.78026 0.00000 0.00000 -0.00022 -0.00022 -1.78048 D12 0.00016 0.00000 0.00000 -0.00020 -0.00020 -0.00004 D13 -3.05458 0.00000 0.00000 0.00016 0.00016 -3.05442 D14 1.04957 0.00000 0.00000 0.00017 0.00017 1.04974 D15 -0.92867 0.00000 0.00000 0.00017 0.00017 -0.92850 D16 1.23536 0.00000 0.00000 0.00016 0.00016 1.23552 D17 -0.94367 0.00000 0.00000 0.00017 0.00017 -0.94351 D18 -2.92191 0.00000 0.00000 0.00016 0.00016 -2.92175 D19 -0.90895 0.00000 0.00000 0.00017 0.00017 -0.90879 D20 -3.08799 0.00000 0.00000 0.00018 0.00018 -3.08781 D21 1.21695 0.00000 0.00000 0.00017 0.00017 1.21713 D22 -0.87127 0.00000 0.00000 0.00018 0.00018 -0.87110 D23 1.57530 0.00000 0.00000 -0.00003 -0.00003 1.57527 D24 -1.96793 0.00000 0.00000 -0.00001 -0.00001 -1.96794 D25 -0.39873 0.00000 0.00000 -0.00004 -0.00004 -0.39877 D26 0.90871 0.00000 0.00000 0.00015 0.00015 0.90886 D27 -1.21720 0.00000 0.00000 0.00015 0.00015 -1.21705 D28 3.08772 0.00000 0.00000 0.00017 0.00017 3.08789 D29 -1.23562 0.00000 0.00000 0.00016 0.00016 -1.23546 D30 2.92166 0.00000 0.00000 0.00016 0.00016 2.92182 D31 0.94339 0.00000 0.00000 0.00019 0.00019 0.94358 D32 3.05432 0.00000 0.00000 0.00016 0.00016 3.05448 D33 0.92841 0.00000 0.00000 0.00016 0.00016 0.92857 D34 -1.04985 0.00000 0.00000 0.00019 0.00019 -1.04967 D35 0.87100 0.00000 0.00000 0.00016 0.00016 0.87116 D36 -1.91875 0.00000 0.00000 0.00004 0.00004 -1.91871 D37 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D38 2.73957 0.00000 0.00000 -0.00004 -0.00004 2.73953 D39 1.04064 0.00000 0.00000 0.00005 0.00005 1.04069 D40 2.97156 0.00000 0.00000 0.00004 0.00004 2.97160 D41 -0.58422 0.00000 0.00000 -0.00003 -0.00003 -0.58425 D42 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D43 2.96266 0.00000 0.00000 -0.00007 -0.00007 2.96259 D44 -2.96255 0.00000 0.00000 -0.00008 -0.00008 -2.96263 D45 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D46 0.39569 0.00000 0.00000 -0.00004 -0.00004 0.39565 D47 2.14208 0.00000 0.00000 0.00005 0.00005 2.14213 D48 -1.38492 0.00000 0.00000 -0.00002 -0.00002 -1.38494 D49 -1.04076 0.00000 0.00000 0.00007 0.00007 -1.04068 D50 0.58431 0.00000 0.00000 -0.00006 -0.00006 0.58425 D51 -2.97159 0.00000 0.00000 -0.00002 -0.00002 -2.97161 D52 1.91864 0.00000 0.00000 0.00008 0.00008 1.91872 D53 -2.73948 0.00000 0.00000 -0.00006 -0.00006 -2.73953 D54 -0.01219 0.00000 0.00000 -0.00002 -0.00002 -0.01221 D55 -0.39564 0.00000 0.00000 -0.00004 -0.00004 -0.39567 D56 -2.14222 0.00000 0.00000 0.00007 0.00007 -2.14214 D57 1.38491 0.00000 0.00000 0.00003 0.00003 1.38494 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.026288D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.2755 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(6,15) 2.2754 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2042 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9028 -DE/DX = 0.0 ! ! A3 A(2,1,9) 89.6084 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6502 -DE/DX = 0.0 ! ! A5 A(3,1,9) 90.0744 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.8869 -DE/DX = 0.0 ! ! A7 A(1,2,11) 79.3833 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.6499 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.901 -DE/DX = 0.0 ! ! A10 A(1,4,14) 109.8876 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2044 -DE/DX = 0.0 ! ! A12 A(5,4,14) 90.0761 -DE/DX = 0.0 ! ! A13 A(6,4,14) 89.6108 -DE/DX = 0.0 ! ! A14 A(4,6,15) 79.3864 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.1413 -DE/DX = 0.0 ! ! A16 A(8,7,12) 118.3415 -DE/DX = 0.0 ! ! A17 A(9,7,12) 120.7129 -DE/DX = 0.0 ! ! A18 A(1,9,7) 99.9213 -DE/DX = 0.0 ! ! A19 A(1,9,10) 102.0654 -DE/DX = 0.0 ! ! A20 A(1,9,11) 87.3952 -DE/DX = 0.0 ! ! A21 A(7,9,10) 120.9593 -DE/DX = 0.0 ! ! A22 A(7,9,11) 121.7659 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.3664 -DE/DX = 0.0 ! ! A24 A(2,11,9) 81.3561 -DE/DX = 0.0 ! ! A25 A(7,12,13) 118.3419 -DE/DX = 0.0 ! ! A26 A(7,12,14) 120.7129 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.141 -DE/DX = 0.0 ! ! A28 A(4,14,12) 99.927 -DE/DX = 0.0 ! ! A29 A(4,14,15) 87.4023 -DE/DX = 0.0 ! ! A30 A(4,14,16) 102.0588 -DE/DX = 0.0 ! ! A31 A(12,14,15) 121.7643 -DE/DX = 0.0 ! ! A32 A(12,14,16) 120.9582 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3667 -DE/DX = 0.0 ! ! A34 A(6,15,14) 81.3547 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 112.7545 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -90.2525 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) 22.849 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.5085 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0063 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 102.0169 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0115 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.5264 -DE/DX = 0.0 ! ! D9 D(3,1,4,14) -102.4631 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 102.4835 -DE/DX = 0.0 ! ! D11 D(9,1,4,6) -102.0017 -DE/DX = 0.0 ! ! D12 D(9,1,4,14) 0.0089 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) -175.0146 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) 60.1359 -DE/DX = 0.0 ! ! D15 D(2,1,9,11) -53.209 -DE/DX = 0.0 ! ! D16 D(3,1,9,7) 70.7812 -DE/DX = 0.0 ! ! D17 D(3,1,9,10) -54.0684 -DE/DX = 0.0 ! ! D18 D(3,1,9,11) -167.4133 -DE/DX = 0.0 ! ! D19 D(4,1,9,7) -52.0792 -DE/DX = 0.0 ! ! D20 D(4,1,9,10) -176.9288 -DE/DX = 0.0 ! ! D21 D(4,1,9,11) 69.7263 -DE/DX = 0.0 ! ! D22 D(1,2,11,9) -49.9202 -DE/DX = 0.0 ! ! D23 D(1,4,6,15) 90.258 -DE/DX = 0.0 ! ! D24 D(5,4,6,15) -112.7539 -DE/DX = 0.0 ! ! D25 D(14,4,6,15) -22.8454 -DE/DX = 0.0 ! ! D26 D(1,4,14,12) 52.0651 -DE/DX = 0.0 ! ! D27 D(1,4,14,15) -69.7404 -DE/DX = 0.0 ! ! D28 D(1,4,14,16) 176.9133 -DE/DX = 0.0 ! ! D29 D(5,4,14,12) -70.7959 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 167.3986 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 54.0523 -DE/DX = 0.0 ! ! D32 D(6,4,14,12) 174.9997 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) 53.1942 -DE/DX = 0.0 ! ! D34 D(6,4,14,16) -60.1522 -DE/DX = 0.0 ! ! D35 D(4,6,15,14) 49.9044 -DE/DX = 0.0 ! ! D36 D(8,7,9,1) -109.9363 -DE/DX = 0.0 ! ! D37 D(8,7,9,10) 0.6969 -DE/DX = 0.0 ! ! D38 D(8,7,9,11) 156.9659 -DE/DX = 0.0 ! ! D39 D(12,7,9,1) 59.6245 -DE/DX = 0.0 ! ! D40 D(12,7,9,10) 170.2576 -DE/DX = 0.0 ! ! D41 D(12,7,9,11) -33.4733 -DE/DX = 0.0 ! ! D42 D(8,7,12,13) 0.003 -DE/DX = 0.0 ! ! D43 D(8,7,12,14) 169.7479 -DE/DX = 0.0 ! ! D44 D(9,7,12,13) -169.7418 -DE/DX = 0.0 ! ! D45 D(9,7,12,14) 0.0032 -DE/DX = 0.0 ! ! D46 D(1,9,11,2) 22.6716 -DE/DX = 0.0 ! ! D47 D(7,9,11,2) 122.7322 -DE/DX = 0.0 ! ! D48 D(10,9,11,2) -79.3502 -DE/DX = 0.0 ! ! D49 D(7,12,14,4) -59.631 -DE/DX = 0.0 ! ! D50 D(7,12,14,15) 33.4785 -DE/DX = 0.0 ! ! D51 D(7,12,14,16) -170.2596 -DE/DX = 0.0 ! ! D52 D(13,12,14,4) 109.93 -DE/DX = 0.0 ! ! D53 D(13,12,14,15) -156.9604 -DE/DX = 0.0 ! ! D54 D(13,12,14,16) -0.6986 -DE/DX = 0.0 ! ! D55 D(4,14,15,6) -22.6682 -DE/DX = 0.0 ! ! D56 D(12,14,15,6) -122.74 -DE/DX = 0.0 ! ! D57 D(16,14,15,6) 79.3494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682495 1.421342 0.007933 2 1 0 -3.329702 1.024665 0.780084 3 1 0 -2.669753 0.837195 -0.904323 4 6 0 -2.331277 2.757640 -0.006328 5 1 0 -2.037955 3.241750 -0.930023 6 1 0 -2.695715 3.436539 0.754421 7 6 0 -0.058982 0.716093 -0.031493 8 1 0 0.372120 0.059735 -0.786958 9 6 0 -1.085197 0.265831 0.773413 10 1 0 -1.467851 -0.741473 0.676132 11 1 0 -1.290797 0.712923 1.741027 12 6 0 0.299658 2.080787 -0.046262 13 1 0 0.993666 2.425004 -0.812581 14 6 0 -0.368318 2.993550 0.743951 15 1 0 -0.761861 2.724953 1.719363 16 1 0 -0.206841 4.056642 0.624277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381756 2.149069 2.146874 0.000000 5 H 2.146876 3.083592 2.486305 1.083334 0.000000 6 H 2.149055 2.493939 3.083617 1.082801 1.818775 7 C 2.716938 3.384004 2.755471 3.054811 3.332061 8 H 3.437513 4.134029 3.141848 3.898259 3.994264 9 C 2.114835 2.369320 2.377410 2.893064 3.558867 10 H 2.568973 2.568373 2.536652 3.668112 4.332530 11 H 2.332873 2.275462 2.985774 2.883872 3.753361 12 C 3.054675 3.869172 3.331695 2.716899 2.755595 13 H 3.898043 4.815500 3.993770 3.437432 3.141909 14 C 2.892918 3.556347 3.558550 2.114658 2.377284 15 H 2.883961 3.219787 3.753320 2.332840 2.985757 16 H 3.667907 4.355389 4.332135 2.568714 2.536311 6 7 8 9 10 6 H 0.000000 7 C 3.869218 0.000000 8 H 4.815627 1.089670 0.000000 9 C 3.556335 1.379756 2.144995 0.000000 10 H 4.355407 2.147124 2.483558 1.081920 0.000000 11 H 3.219514 2.158520 3.095587 1.085559 1.811248 12 C 3.383994 1.411110 2.153726 2.425645 3.407506 13 H 4.134033 2.153728 2.445705 3.391028 4.278073 14 C 2.369204 2.425657 3.391047 2.820502 3.894094 15 H 2.275359 2.755913 3.830267 2.654552 3.688206 16 H 2.568260 3.407516 4.278089 3.894097 4.961325 11 12 13 14 15 11 H 0.000000 12 C 2.755903 0.000000 13 H 3.830262 1.089668 0.000000 14 C 2.654503 1.379769 2.145003 0.000000 15 H 2.080507 2.158519 3.095575 1.085564 0.000000 16 H 3.688163 2.147129 2.483550 1.081925 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456034 0.691746 -0.254092 2 1 0 1.983214 1.248277 0.510630 3 1 0 1.291962 1.243810 -1.171647 4 6 0 1.456922 -0.690010 -0.253934 5 1 0 1.293743 -1.242494 -1.171402 6 1 0 1.984745 -1.245662 0.510992 7 6 0 -1.260696 0.704785 -0.285072 8 1 0 -1.847220 1.221710 -1.044124 9 6 0 -0.380576 1.410043 0.509740 10 1 0 -0.267576 2.480529 0.400922 11 1 0 -0.064768 1.040221 1.480274 12 6 0 -1.259749 -0.706325 -0.285115 13 1 0 -1.845537 -1.223995 -1.044225 14 6 0 -0.378719 -1.410458 0.509710 15 1 0 -0.063542 -1.040285 1.480321 16 1 0 -0.264315 -2.480794 0.400839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991460 3.8661613 2.4556514 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862498 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850793 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.862496 0.000000 0.000000 0.000000 14 C 0.000000 4.268422 0.000000 0.000000 15 H 0.000000 0.000000 0.850796 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280328 2 H 0.137450 3 H 0.143855 4 C -0.280328 5 H 0.143857 6 H 0.137448 7 C -0.153883 8 H 0.137502 9 C -0.268460 10 H 0.134661 11 H 0.149207 12 C -0.153924 13 H 0.137504 14 C -0.268422 15 H 0.149204 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000976 4 C 0.000977 7 C -0.016382 9 C 0.015408 12 C -0.016419 14 C 0.015440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440468377776D+02 E-N=-2.461436898190D+02 KE=-2.102705623611D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C6H10|MN915|12-Dec-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-2.682495018,1.4213423696,0.007932 908|H,-3.3297017378,1.0246650333,0.7800843036|H,-2.6697534264,0.837195 3242,-0.9043233185|C,-2.3312765068,2.7576398693,-0.0063277895|H,-2.037 9546609,3.2417495489,-0.9300231464|H,-2.6957149604,3.4365389762,0.7544 207087|C,-0.05898244,0.7160926173,-0.0314934165|H,0.372119553,0.059734 707,-0.7869580635|C,-1.0851968609,0.2658314397,0.7734132696|H,-1.46785 07397,-0.7414733732,0.6761320884|H,-1.2907971683,0.7129227859,1.741027 3432|C,0.2996580554,2.0807870844,-0.0462618235|H,0.9936663114,2.425003 5651,-0.8125808766|C,-0.3683179732,2.9935497302,0.7439509391|H,-0.7618 608763,2.7249529404,1.7193632898|H,-0.2068408711,4.0566415017,0.624276 5842||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.553e-009| RMSF=1.920e-006|Dipole=-0.2019481,0.0537617,0.0588021|PG=C01 [X(C6H10) ]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:47:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.682495018,1.4213423696,0.007932908 H,0,-3.3297017378,1.0246650333,0.7800843036 H,0,-2.6697534264,0.8371953242,-0.9043233185 C,0,-2.3312765068,2.7576398693,-0.0063277895 H,0,-2.0379546609,3.2417495489,-0.9300231464 H,0,-2.6957149604,3.4365389762,0.7544207087 C,0,-0.05898244,0.7160926173,-0.0314934165 H,0,0.372119553,0.059734707,-0.7869580635 C,0,-1.0851968609,0.2658314397,0.7734132696 H,0,-1.4678507397,-0.7414733732,0.6761320884 H,0,-1.2907971683,0.7129227859,1.7410273432 C,0,0.2996580554,2.0807870844,-0.0462618235 H,0,0.9936663114,2.4250035651,-0.8125808766 C,0,-0.3683179732,2.9935497302,0.7439509391 H,0,-0.7618608763,2.7249529404,1.7193632898 H,0,-0.2068408711,4.0566415017,0.6242765842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.2755 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(6,15) 2.2754 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2042 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9028 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 89.6084 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6502 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 90.0744 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 109.8869 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 79.3833 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.6499 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.901 calculate D2E/DX2 analytically ! ! A10 A(1,4,14) 109.8876 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.2044 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 90.0761 calculate D2E/DX2 analytically ! ! A13 A(6,4,14) 89.6108 calculate D2E/DX2 analytically ! ! A14 A(4,6,15) 79.3864 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 120.1413 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 118.3415 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 120.7129 calculate D2E/DX2 analytically ! ! A18 A(1,9,7) 99.9213 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 102.0654 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 87.3952 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 120.9593 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 121.7659 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 113.3664 calculate D2E/DX2 analytically ! ! A24 A(2,11,9) 81.3561 calculate D2E/DX2 analytically ! ! A25 A(7,12,13) 118.3419 calculate D2E/DX2 analytically ! ! A26 A(7,12,14) 120.7129 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.141 calculate D2E/DX2 analytically ! ! A28 A(4,14,12) 99.927 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 87.4023 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 102.0588 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.7643 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 120.9582 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3667 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 81.3547 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 112.7545 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -90.2525 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,11) 22.849 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.5085 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0063 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) 102.0169 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0115 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 155.5264 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,14) -102.4631 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) 102.4835 calculate D2E/DX2 analytically ! ! D11 D(9,1,4,6) -102.0017 calculate D2E/DX2 analytically ! ! D12 D(9,1,4,14) 0.0089 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,7) -175.0146 calculate D2E/DX2 analytically ! ! D14 D(2,1,9,10) 60.1359 calculate D2E/DX2 analytically ! ! D15 D(2,1,9,11) -53.209 calculate D2E/DX2 analytically ! ! D16 D(3,1,9,7) 70.7812 calculate D2E/DX2 analytically ! ! D17 D(3,1,9,10) -54.0684 calculate D2E/DX2 analytically ! ! D18 D(3,1,9,11) -167.4133 calculate D2E/DX2 analytically ! ! D19 D(4,1,9,7) -52.0792 calculate D2E/DX2 analytically ! ! D20 D(4,1,9,10) -176.9288 calculate D2E/DX2 analytically ! ! D21 D(4,1,9,11) 69.7263 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,9) -49.9202 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,15) 90.258 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,15) -112.7539 calculate D2E/DX2 analytically ! ! D25 D(14,4,6,15) -22.8454 calculate D2E/DX2 analytically ! ! D26 D(1,4,14,12) 52.0651 calculate D2E/DX2 analytically ! ! D27 D(1,4,14,15) -69.7404 calculate D2E/DX2 analytically ! ! D28 D(1,4,14,16) 176.9133 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,12) -70.7959 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 167.3986 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 54.0523 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,12) 174.9997 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) 53.1942 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,16) -60.1522 calculate D2E/DX2 analytically ! ! D35 D(4,6,15,14) 49.9044 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,1) -109.9363 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,10) 0.6969 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,11) 156.9659 calculate D2E/DX2 analytically ! ! D39 D(12,7,9,1) 59.6245 calculate D2E/DX2 analytically ! ! D40 D(12,7,9,10) 170.2576 calculate D2E/DX2 analytically ! ! D41 D(12,7,9,11) -33.4733 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,13) 0.003 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,14) 169.7479 calculate D2E/DX2 analytically ! ! D44 D(9,7,12,13) -169.7418 calculate D2E/DX2 analytically ! ! D45 D(9,7,12,14) 0.0032 calculate D2E/DX2 analytically ! ! D46 D(1,9,11,2) 22.6716 calculate D2E/DX2 analytically ! ! D47 D(7,9,11,2) 122.7322 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,2) -79.3502 calculate D2E/DX2 analytically ! ! D49 D(7,12,14,4) -59.631 calculate D2E/DX2 analytically ! ! D50 D(7,12,14,15) 33.4785 calculate D2E/DX2 analytically ! ! D51 D(7,12,14,16) -170.2596 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,4) 109.93 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,15) -156.9604 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,16) -0.6986 calculate D2E/DX2 analytically ! ! D55 D(4,14,15,6) -22.6682 calculate D2E/DX2 analytically ! ! D56 D(12,14,15,6) -122.74 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,6) 79.3494 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 -2.682495 1.421342 0.007933 2 1 0 -3.329702 1.024665 0.780084 3 1 0 -2.669753 0.837195 -0.904323 4 6 0 -2.331277 2.757640 -0.006328 5 1 0 -2.037955 3.241750 -0.930023 6 1 0 -2.695715 3.436539 0.754421 7 6 0 -0.058982 0.716093 -0.031493 8 1 0 0.372120 0.059735 -0.786958 9 6 0 -1.085197 0.265831 0.773413 10 1 0 -1.467851 -0.741473 0.676132 11 1 0 -1.290797 0.712923 1.741027 12 6 0 0.299658 2.080787 -0.046262 13 1 0 0.993666 2.425004 -0.812581 14 6 0 -0.368318 2.993550 0.743951 15 1 0 -0.761861 2.724953 1.719363 16 1 0 -0.206841 4.056642 0.624277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083329 1.818765 0.000000 4 C 1.381756 2.149069 2.146874 0.000000 5 H 2.146876 3.083592 2.486305 1.083334 0.000000 6 H 2.149055 2.493939 3.083617 1.082801 1.818775 7 C 2.716938 3.384004 2.755471 3.054811 3.332061 8 H 3.437513 4.134029 3.141848 3.898259 3.994264 9 C 2.114835 2.369320 2.377410 2.893064 3.558867 10 H 2.568973 2.568373 2.536652 3.668112 4.332530 11 H 2.332873 2.275462 2.985774 2.883872 3.753361 12 C 3.054675 3.869172 3.331695 2.716899 2.755595 13 H 3.898043 4.815500 3.993770 3.437432 3.141909 14 C 2.892918 3.556347 3.558550 2.114658 2.377284 15 H 2.883961 3.219787 3.753320 2.332840 2.985757 16 H 3.667907 4.355389 4.332135 2.568714 2.536311 6 7 8 9 10 6 H 0.000000 7 C 3.869218 0.000000 8 H 4.815627 1.089670 0.000000 9 C 3.556335 1.379756 2.144995 0.000000 10 H 4.355407 2.147124 2.483558 1.081920 0.000000 11 H 3.219514 2.158520 3.095587 1.085559 1.811248 12 C 3.383994 1.411110 2.153726 2.425645 3.407506 13 H 4.134033 2.153728 2.445705 3.391028 4.278073 14 C 2.369204 2.425657 3.391047 2.820502 3.894094 15 H 2.275359 2.755913 3.830267 2.654552 3.688206 16 H 2.568260 3.407516 4.278089 3.894097 4.961325 11 12 13 14 15 11 H 0.000000 12 C 2.755903 0.000000 13 H 3.830262 1.089668 0.000000 14 C 2.654503 1.379769 2.145003 0.000000 15 H 2.080507 2.158519 3.095575 1.085564 0.000000 16 H 3.688163 2.147129 2.483550 1.081925 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456034 0.691746 -0.254092 2 1 0 1.983214 1.248277 0.510630 3 1 0 1.291962 1.243810 -1.171647 4 6 0 1.456922 -0.690010 -0.253934 5 1 0 1.293743 -1.242494 -1.171402 6 1 0 1.984745 -1.245662 0.510992 7 6 0 -1.260696 0.704785 -0.285072 8 1 0 -1.847220 1.221710 -1.044124 9 6 0 -0.380576 1.410043 0.509740 10 1 0 -0.267576 2.480529 0.400922 11 1 0 -0.064768 1.040221 1.480274 12 6 0 -1.259749 -0.706325 -0.285115 13 1 0 -1.845537 -1.223995 -1.044225 14 6 0 -0.378719 -1.410458 0.509710 15 1 0 -0.063542 -1.040285 1.480321 16 1 0 -0.264315 -2.480794 0.400839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991460 3.8661613 2.4556514 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0468377776 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: "H:\Labs\Year 3\Computational\Exercises\1\TS_TS_PM6(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860181475 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.03D-08 Max=2.14D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.36D-09 Max=6.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153883 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862498 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268460 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850793 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153924 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 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 0.862495 0.000000 0.000000 0.000000 14 C 0.000000 4.268422 0.000000 0.000000 15 H 0.000000 0.000000 0.850796 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280328 2 H 0.137450 3 H 0.143855 4 C -0.280328 5 H 0.143857 6 H 0.137448 7 C -0.153883 8 H 0.137502 9 C -0.268460 10 H 0.134661 11 H 0.149207 12 C -0.153924 13 H 0.137505 14 C -0.268422 15 H 0.149204 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000977 4 C 0.000977 7 C -0.016382 9 C 0.015408 12 C -0.016419 14 C 0.015440 APT charges: 1 1 C -0.303740 2 H 0.150698 3 H 0.135696 4 C -0.303770 5 H 0.135711 6 H 0.150694 7 C -0.194311 8 H 0.154269 9 C -0.219785 10 H 0.154926 11 H 0.122232 12 C -0.194431 13 H 0.154278 14 C -0.219695 15 H 0.122226 16 H 0.154927 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017346 4 C -0.017365 7 C -0.040042 9 C 0.057373 12 C -0.040153 14 C 0.057458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0002 Z= 0.1478 Tot= 0.5518 N-N= 1.440468377776D+02 E-N=-2.461436898178D+02 KE=-2.102705623637D+01 Exact polarizability: 62.760 -0.004 67.156 6.715 0.005 33.560 Approx polarizability: 52.477 -0.005 60.149 7.644 0.005 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.6538 -2.2848 -1.0422 -0.1684 -0.0062 2.7966 Low frequencies --- 4.1656 145.0807 200.5381 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135703 4.9016898 3.6311813 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.6538 145.0807 200.5381 Red. masses -- 6.8320 2.0454 4.7269 Frc consts -- 3.6225 0.0254 0.1120 IR Inten -- 15.7316 0.5778 2.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 -0.12 0.07 -0.04 0.16 -0.02 0.21 0.09 2 1 -0.19 0.05 0.08 0.02 -0.28 0.37 0.09 0.09 0.12 3 1 -0.19 0.05 0.08 0.20 0.21 0.29 0.17 0.30 0.09 4 6 0.31 0.14 -0.12 -0.07 -0.04 -0.16 0.02 0.21 -0.09 5 1 -0.19 -0.05 0.08 -0.20 0.21 -0.30 -0.17 0.30 -0.09 6 1 -0.19 -0.05 0.08 -0.02 -0.28 -0.37 -0.09 0.09 -0.12 7 6 0.03 0.11 0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 8 1 0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 9 6 -0.33 0.09 0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 10 1 -0.10 0.06 0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 11 1 0.25 -0.07 -0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 12 6 0.03 -0.11 0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 13 1 0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 14 6 -0.33 -0.09 0.09 0.07 0.05 0.05 -0.24 -0.15 0.10 15 1 0.25 0.07 -0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 16 1 -0.10 -0.06 0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3155 355.0715 406.8612 Red. masses -- 2.6566 2.7484 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4119 0.6347 1.2562 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 2 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 3 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 4 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 5 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 6 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 8 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 9 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 10 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 11 1 0.12 0.22 -0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 12 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 13 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 14 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 15 1 0.13 -0.22 -0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 16 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4424 592.4207 662.0017 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2330 5.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 3 1 0.29 0.05 -0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 4 6 -0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.29 0.05 0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 6 1 -0.30 0.06 0.14 0.00 0.00 0.01 -0.41 0.08 0.29 7 6 0.08 -0.04 -0.07 0.12 -0.13 0.13 0.00 0.00 0.02 8 1 0.25 -0.07 -0.22 0.22 -0.04 0.08 0.03 0.00 -0.01 9 6 -0.09 -0.02 0.08 0.03 0.09 0.07 0.01 -0.01 0.01 10 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 11 1 -0.01 -0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 12 6 -0.08 -0.04 0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 13 1 -0.25 -0.07 0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 14 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 15 1 0.01 -0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 16 1 0.09 -0.02 -0.17 0.14 0.08 0.30 0.02 0.01 0.02 10 11 12 A A A Frequencies -- 712.9412 796.7842 863.1636 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7720 0.0022 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 2 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 3 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 4 6 -0.03 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 0.03 5 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 6 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 7 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 8 1 -0.28 0.02 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 9 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 10 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 11 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 12 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 13 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 14 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 16 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9701 924.2093 927.0355 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9063 26.7709 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 2 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 3 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 4 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 5 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 6 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 7 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 8 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 9 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 11 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 12 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 13 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 14 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 15 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 16 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.7015 973.5346 1035.6195 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4576 2.0765 0.7635 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 2 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 3 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 4 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 6 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 7 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 8 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 9 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 11 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 12 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 13 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 14 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 15 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 16 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8486 1092.2927 1092.6742 Red. masses -- 1.4826 1.2137 1.3311 Frc consts -- 0.9591 0.8532 0.9364 IR Inten -- 10.1492 111.1271 2.3335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.05 -0.01 -0.02 -0.08 0.01 0.02 2 1 0.13 -0.02 -0.08 -0.32 0.08 0.16 0.25 -0.09 -0.12 3 1 0.20 -0.04 -0.05 -0.38 0.08 0.11 0.32 -0.01 -0.06 4 6 0.03 0.00 -0.01 0.04 0.01 -0.02 0.09 0.01 -0.02 5 1 -0.20 -0.04 0.05 -0.35 -0.08 0.10 -0.37 -0.02 0.08 6 1 -0.13 -0.02 0.08 -0.29 -0.07 0.15 -0.28 -0.10 0.14 7 6 -0.01 0.06 -0.07 0.00 -0.01 0.02 0.01 -0.02 0.00 8 1 -0.04 0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 -0.04 9 6 -0.01 -0.10 0.04 0.06 -0.02 -0.05 -0.06 0.03 0.03 10 1 -0.39 -0.05 -0.28 -0.27 0.04 0.15 0.31 -0.03 -0.09 11 1 0.15 0.31 0.10 -0.35 0.06 0.12 0.30 -0.13 -0.14 12 6 0.01 0.06 0.07 0.00 0.02 0.02 -0.01 -0.02 0.01 13 1 0.04 0.20 -0.06 0.00 0.06 -0.01 0.00 -0.07 0.04 14 6 0.01 -0.10 -0.04 0.05 0.02 -0.05 0.06 0.03 -0.04 15 1 -0.15 0.31 -0.10 -0.31 -0.04 0.10 -0.34 -0.14 0.15 16 1 0.39 -0.05 0.28 -0.24 -0.04 0.14 -0.34 -0.03 0.10 22 23 24 A A A Frequencies -- 1132.4222 1176.4477 1247.8524 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2343 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 3 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 6 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 7 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 8 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 9 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 10 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 11 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 12 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 13 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 14 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 15 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 16 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0846 1306.1375 1324.1668 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1898 0.3237 23.8832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 -0.07 0.39 -0.29 3 1 -0.02 -0.01 0.00 0.11 0.44 0.22 0.15 0.41 0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.02 0.01 0.00 0.11 -0.44 0.22 -0.15 0.41 -0.26 6 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 0.07 0.39 0.28 7 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 9 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.16 0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 1 0.19 0.42 0.12 0.04 -0.02 -0.01 -0.01 0.02 0.01 12 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 14 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 0.19 -0.42 0.12 0.04 0.02 -0.01 0.01 0.02 -0.01 16 1 0.16 -0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2387 1388.7148 1443.9891 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1471 2.4655 4.7922 IR Inten -- 9.6735 15.5374 1.3759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 2 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 3 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 4 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 5 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 6 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 7 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 8 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 9 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 10 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 11 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 12 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 13 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 14 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 15 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 16 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 31 32 33 A A A Frequencies -- 1605.9098 1609.7437 2704.6674 Red. masses -- 8.9513 7.0485 1.0872 Frc consts -- 13.6013 10.7612 4.6858 IR Inten -- 1.6010 0.1671 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.05 2 1 0.11 0.00 0.18 -0.06 0.03 0.02 0.24 0.27 0.33 3 1 -0.08 0.00 -0.19 0.00 0.02 0.02 0.06 -0.26 0.39 4 6 -0.01 -0.39 0.01 -0.01 -0.01 0.01 0.02 0.00 0.05 5 1 -0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 -0.26 -0.39 6 1 0.11 0.01 0.18 0.05 0.03 -0.02 -0.24 0.27 -0.33 7 6 0.14 0.35 0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 8 1 -0.01 0.03 0.07 0.08 0.37 0.00 0.02 -0.02 0.03 9 6 -0.12 -0.15 -0.13 0.20 0.19 0.20 0.00 -0.01 0.01 10 1 -0.05 -0.09 -0.05 -0.02 0.16 -0.09 0.01 0.08 0.00 11 1 -0.11 0.13 -0.01 0.09 -0.16 0.09 -0.05 0.05 -0.14 12 6 0.14 -0.35 0.12 0.25 -0.21 0.23 0.00 0.00 0.00 13 1 -0.01 -0.03 0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 14 6 -0.12 0.15 -0.13 -0.20 0.18 -0.20 0.00 -0.01 -0.01 15 1 -0.11 -0.14 -0.02 -0.09 -0.16 -0.09 0.05 0.05 0.14 16 1 -0.05 0.09 -0.04 0.02 0.16 0.09 -0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.6993 2711.7374 2735.7931 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4502 10.0105 86.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 2 1 0.03 0.03 0.04 0.06 0.07 0.09 0.24 0.29 0.34 3 1 0.00 -0.02 0.02 0.01 -0.07 0.10 0.06 -0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 5 1 0.00 0.02 0.02 -0.01 -0.07 -0.10 0.06 0.27 0.39 6 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 0.24 -0.29 0.34 7 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 -0.02 0.02 -0.02 9 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 10 1 0.05 0.35 -0.01 -0.05 -0.37 0.01 -0.01 -0.06 0.00 11 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 0.01 -0.01 0.03 12 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.09 0.08 0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 14 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.18 -0.16 -0.53 -0.16 -0.16 -0.49 0.01 0.01 0.03 16 1 0.05 -0.36 -0.01 0.05 -0.37 -0.01 -0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0772 2758.4312 2762.5855 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8749 90.7530 28.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 2 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.12 0.16 3 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.02 0.00 5 1 0.01 0.02 0.04 0.07 0.21 0.36 0.04 0.13 0.21 6 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 -0.11 0.12 -0.16 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.01 0.01 -0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 10 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 11 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 -0.10 0.13 -0.32 12 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 0.02 0.01 0.02 14 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 15 1 0.04 0.03 0.11 0.02 0.04 0.07 0.10 0.13 0.32 16 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 0.06 -0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7480 2771.6649 2774.1303 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.1099 24.7506 140.8983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 3 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 -0.07 0.22 -0.37 4 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 6 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 7 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 10 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 11 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 12 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 14 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 15 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 16 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24808 466.80443 734.93379 X 0.99964 -0.00027 0.02685 Y 0.00027 1.00000 0.00002 Z -0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86616 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09353 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.74 288.53 391.80 510.87 585.38 (Kelvin) 672.54 852.36 952.47 1025.76 1146.39 1241.90 1291.98 1329.73 1333.80 1373.60 1400.70 1490.02 1507.62 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.24 1905.18 1911.04 1998.05 2077.58 2310.54 2316.06 3891.41 3897.21 3901.58 3936.19 3959.62 3968.76 3974.74 3976.41 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129054D-45 -45.889228 -105.663853 Total V=0 0.357001D+14 13.552669 31.206174 Vib (Bot) 0.328786D-58 -58.483087 -134.662284 Vib (Bot) 1 0.139958D+01 0.145999 0.336174 Vib (Bot) 2 0.994097D+00 -0.002571 -0.005921 Vib (Bot) 3 0.708857D+00 -0.149442 -0.344102 Vib (Bot) 4 0.517894D+00 -0.285759 -0.657985 Vib (Bot) 5 0.435866D+00 -0.360647 -0.830421 Vib (Bot) 6 0.361621D+00 -0.441746 -1.017157 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370370 Vib (V=0) 0.909517D+01 0.958811 2.207743 Vib (V=0) 1 0.198621D+01 0.298026 0.686230 Vib (V=0) 2 0.161276D+01 0.207569 0.477945 Vib (V=0) 3 0.136745D+01 0.135913 0.312951 Vib (V=0) 4 0.121987D+01 0.086314 0.198745 Vib (V=0) 5 0.116331D+01 0.065695 0.151268 Vib (V=0) 6 0.111707D+01 0.048079 0.110705 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128061 11.807797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003523 0.000002457 -0.000000470 2 1 0.000003452 0.000000021 0.000001079 3 1 0.000000509 -0.000000302 0.000000633 4 6 -0.000003254 -0.000004246 0.000000851 5 1 0.000002240 -0.000001370 0.000001772 6 1 -0.000002481 -0.000000181 -0.000001837 7 6 0.000000432 0.000001747 -0.000002920 8 1 -0.000000323 0.000000059 -0.000000197 9 6 -0.000001063 -0.000001592 0.000003417 10 1 -0.000000689 0.000000637 -0.000000439 11 1 -0.000001192 -0.000000270 -0.000002014 12 6 -0.000000088 0.000002581 0.000002207 13 1 0.000000048 -0.000000185 0.000000025 14 6 0.000005528 0.000000732 -0.000000483 15 1 -0.000001410 0.000000615 -0.000003178 16 1 0.000001814 -0.000000704 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005528 RMS 0.000001920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003430 RMS 0.000000919 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 --- -0.08738 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02311 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04172 Eigenvalues --- 0.04478 0.05026 0.05609 0.05697 0.08645 Eigenvalues --- 0.10729 0.10908 0.12441 0.22401 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39006 0.54575 Eigenvalues --- 0.54978 0.63947 Eigenvectors required to have negative eigenvalues: R8 R4 R12 R3 D4 1 -0.54049 -0.54047 -0.15188 0.15129 0.14982 D8 D50 D41 R16 R11 1 -0.14979 0.13696 -0.13695 0.13123 0.13121 Angle between quadratic step and forces= 64.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99646 0.00000 0.00000 -0.00020 -0.00020 3.99626 R5 4.30000 0.00000 0.00000 -0.00013 -0.00013 4.29987 R6 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 3.99612 0.00000 0.00000 0.00014 0.00014 3.99626 R9 4.29981 0.00000 0.00000 0.00006 0.00006 4.29987 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.60736 0.00000 0.00000 0.00002 0.00002 2.60738 R12 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R13 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R17 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R18 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 A1 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A2 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A3 1.56396 0.00000 0.00000 0.00004 0.00004 1.56401 A4 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A5 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A6 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A7 1.38550 0.00000 0.00000 0.00001 0.00001 1.38550 A8 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A9 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A10 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A11 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A12 1.57213 0.00000 0.00000 -0.00004 -0.00004 1.57209 A13 1.56400 0.00000 0.00000 0.00000 0.00000 1.56401 A14 1.38555 0.00000 0.00000 -0.00005 -0.00005 1.38550 A15 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A16 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A17 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A18 1.74396 0.00000 0.00000 0.00005 0.00005 1.74401 A19 1.78138 0.00000 0.00000 -0.00003 -0.00003 1.78134 A20 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A21 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A22 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A23 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A24 1.41993 0.00000 0.00000 0.00001 0.00001 1.41994 A25 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A27 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A28 1.74406 0.00000 0.00000 -0.00005 -0.00005 1.74401 A29 1.52546 0.00000 0.00000 -0.00009 -0.00009 1.52537 A30 1.78126 0.00000 0.00000 0.00008 0.00008 1.78134 A31 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A32 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A33 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A34 1.41991 0.00000 0.00000 0.00004 0.00004 1.41994 D1 1.96794 0.00000 0.00000 -0.00002 -0.00002 1.96792 D2 -1.57520 0.00000 0.00000 -0.00007 -0.00007 -1.57527 D3 0.39879 0.00000 0.00000 -0.00003 -0.00003 0.39876 D4 -2.71414 0.00000 0.00000 -0.00015 -0.00015 -2.71429 D5 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D6 1.78053 0.00000 0.00000 -0.00010 -0.00010 1.78043 D7 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D8 2.71445 0.00000 0.00000 -0.00016 -0.00016 2.71429 D9 -1.78832 0.00000 0.00000 -0.00015 -0.00015 -1.78847 D10 1.78867 0.00000 0.00000 -0.00021 -0.00021 1.78847 D11 -1.78026 0.00000 0.00000 -0.00016 -0.00016 -1.78043 D12 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D13 -3.05458 0.00000 0.00000 0.00013 0.00013 -3.05445 D14 1.04957 0.00000 0.00000 0.00014 0.00014 1.04971 D15 -0.92867 0.00000 0.00000 0.00013 0.00013 -0.92854 D16 1.23536 0.00000 0.00000 0.00013 0.00013 1.23549 D17 -0.94367 0.00000 0.00000 0.00013 0.00013 -0.94354 D18 -2.92191 0.00000 0.00000 0.00013 0.00013 -2.92179 D19 -0.90895 0.00000 0.00000 0.00013 0.00013 -0.90882 D20 -3.08799 0.00000 0.00000 0.00014 0.00014 -3.08785 D21 1.21695 0.00000 0.00000 0.00013 0.00013 1.21709 D22 -0.87127 0.00000 0.00000 0.00014 0.00014 -0.87113 D23 1.57530 0.00000 0.00000 -0.00003 -0.00003 1.57527 D24 -1.96793 0.00000 0.00000 0.00001 0.00001 -1.96792 D25 -0.39873 0.00000 0.00000 -0.00003 -0.00003 -0.39876 D26 0.90871 0.00000 0.00000 0.00011 0.00011 0.90882 D27 -1.21720 0.00000 0.00000 0.00011 0.00011 -1.21709 D28 3.08772 0.00000 0.00000 0.00013 0.00013 3.08785 D29 -1.23562 0.00000 0.00000 0.00013 0.00013 -1.23549 D30 2.92166 0.00000 0.00000 0.00013 0.00013 2.92179 D31 0.94339 0.00000 0.00000 0.00015 0.00015 0.94354 D32 3.05432 0.00000 0.00000 0.00013 0.00013 3.05445 D33 0.92841 0.00000 0.00000 0.00012 0.00012 0.92854 D34 -1.04985 0.00000 0.00000 0.00014 0.00014 -1.04971 D35 0.87100 0.00000 0.00000 0.00013 0.00013 0.87113 D36 -1.91875 0.00000 0.00000 0.00004 0.00004 -1.91871 D37 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D38 2.73957 0.00000 0.00000 -0.00004 -0.00004 2.73953 D39 1.04064 0.00000 0.00000 0.00005 0.00005 1.04069 D40 2.97156 0.00000 0.00000 0.00004 0.00004 2.97159 D41 -0.58422 0.00000 0.00000 -0.00003 -0.00003 -0.58425 D42 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D43 2.96266 0.00000 0.00000 -0.00005 -0.00005 2.96261 D44 -2.96255 0.00000 0.00000 -0.00006 -0.00006 -2.96261 D45 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D46 0.39569 0.00000 0.00000 -0.00003 -0.00003 0.39566 D47 2.14208 0.00000 0.00000 0.00006 0.00006 2.14214 D48 -1.38492 0.00000 0.00000 -0.00001 -0.00001 -1.38493 D49 -1.04076 0.00000 0.00000 0.00007 0.00007 -1.04069 D50 0.58431 0.00000 0.00000 -0.00006 -0.00006 0.58425 D51 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D52 1.91864 0.00000 0.00000 0.00007 0.00007 1.91871 D53 -2.73948 0.00000 0.00000 -0.00005 -0.00005 -2.73953 D54 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D55 -0.39564 0.00000 0.00000 -0.00003 -0.00003 -0.39566 D56 -2.14222 0.00000 0.00000 0.00008 0.00008 -2.14214 D57 1.38491 0.00000 0.00000 0.00002 0.00002 1.38493 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-1.794098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.2755 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(6,15) 2.2754 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2042 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9028 -DE/DX = 0.0 ! ! A3 A(2,1,9) 89.6084 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6502 -DE/DX = 0.0 ! ! A5 A(3,1,9) 90.0744 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.8869 -DE/DX = 0.0 ! ! A7 A(1,2,11) 79.3833 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.6499 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.901 -DE/DX = 0.0 ! ! A10 A(1,4,14) 109.8876 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2044 -DE/DX = 0.0 ! ! A12 A(5,4,14) 90.0761 -DE/DX = 0.0 ! ! A13 A(6,4,14) 89.6108 -DE/DX = 0.0 ! ! A14 A(4,6,15) 79.3864 -DE/DX = 0.0 ! ! A15 A(8,7,9) 120.1413 -DE/DX = 0.0 ! ! A16 A(8,7,12) 118.3415 -DE/DX = 0.0 ! ! A17 A(9,7,12) 120.7129 -DE/DX = 0.0 ! ! A18 A(1,9,7) 99.9213 -DE/DX = 0.0 ! ! A19 A(1,9,10) 102.0654 -DE/DX = 0.0 ! ! A20 A(1,9,11) 87.3952 -DE/DX = 0.0 ! ! A21 A(7,9,10) 120.9593 -DE/DX = 0.0 ! ! A22 A(7,9,11) 121.7659 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.3664 -DE/DX = 0.0 ! ! A24 A(2,11,9) 81.3561 -DE/DX = 0.0 ! ! A25 A(7,12,13) 118.3419 -DE/DX = 0.0 ! ! A26 A(7,12,14) 120.7129 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.141 -DE/DX = 0.0 ! ! A28 A(4,14,12) 99.927 -DE/DX = 0.0 ! ! A29 A(4,14,15) 87.4023 -DE/DX = 0.0 ! ! A30 A(4,14,16) 102.0588 -DE/DX = 0.0 ! ! A31 A(12,14,15) 121.7643 -DE/DX = 0.0 ! ! A32 A(12,14,16) 120.9582 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3667 -DE/DX = 0.0 ! ! A34 A(6,15,14) 81.3547 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 112.7545 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -90.2525 -DE/DX = 0.0 ! ! D3 D(9,1,2,11) 22.849 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.5085 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0063 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) 102.0169 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0115 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.5264 -DE/DX = 0.0 ! ! D9 D(3,1,4,14) -102.4631 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 102.4835 -DE/DX = 0.0 ! ! D11 D(9,1,4,6) -102.0017 -DE/DX = 0.0 ! ! D12 D(9,1,4,14) 0.0089 -DE/DX = 0.0 ! ! D13 D(2,1,9,7) -175.0146 -DE/DX = 0.0 ! ! D14 D(2,1,9,10) 60.1359 -DE/DX = 0.0 ! ! D15 D(2,1,9,11) -53.209 -DE/DX = 0.0 ! ! D16 D(3,1,9,7) 70.7812 -DE/DX = 0.0 ! ! D17 D(3,1,9,10) -54.0684 -DE/DX = 0.0 ! ! D18 D(3,1,9,11) -167.4133 -DE/DX = 0.0 ! ! D19 D(4,1,9,7) -52.0792 -DE/DX = 0.0 ! ! D20 D(4,1,9,10) -176.9288 -DE/DX = 0.0 ! ! D21 D(4,1,9,11) 69.7263 -DE/DX = 0.0 ! ! D22 D(1,2,11,9) -49.9202 -DE/DX = 0.0 ! ! D23 D(1,4,6,15) 90.258 -DE/DX = 0.0 ! ! D24 D(5,4,6,15) -112.7539 -DE/DX = 0.0 ! ! D25 D(14,4,6,15) -22.8454 -DE/DX = 0.0 ! ! D26 D(1,4,14,12) 52.0651 -DE/DX = 0.0 ! ! D27 D(1,4,14,15) -69.7404 -DE/DX = 0.0 ! ! D28 D(1,4,14,16) 176.9133 -DE/DX = 0.0 ! ! D29 D(5,4,14,12) -70.7959 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 167.3986 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 54.0523 -DE/DX = 0.0 ! ! D32 D(6,4,14,12) 174.9997 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) 53.1942 -DE/DX = 0.0 ! ! D34 D(6,4,14,16) -60.1522 -DE/DX = 0.0 ! ! D35 D(4,6,15,14) 49.9044 -DE/DX = 0.0 ! ! D36 D(8,7,9,1) -109.9363 -DE/DX = 0.0 ! ! D37 D(8,7,9,10) 0.6969 -DE/DX = 0.0 ! ! D38 D(8,7,9,11) 156.9659 -DE/DX = 0.0 ! ! D39 D(12,7,9,1) 59.6245 -DE/DX = 0.0 ! ! D40 D(12,7,9,10) 170.2576 -DE/DX = 0.0 ! ! D41 D(12,7,9,11) -33.4733 -DE/DX = 0.0 ! ! D42 D(8,7,12,13) 0.003 -DE/DX = 0.0 ! ! D43 D(8,7,12,14) 169.7479 -DE/DX = 0.0 ! ! D44 D(9,7,12,13) -169.7418 -DE/DX = 0.0 ! ! D45 D(9,7,12,14) 0.0032 -DE/DX = 0.0 ! ! D46 D(1,9,11,2) 22.6716 -DE/DX = 0.0 ! ! D47 D(7,9,11,2) 122.7322 -DE/DX = 0.0 ! ! D48 D(10,9,11,2) -79.3502 -DE/DX = 0.0 ! ! D49 D(7,12,14,4) -59.631 -DE/DX = 0.0 ! ! D50 D(7,12,14,15) 33.4785 -DE/DX = 0.0 ! ! D51 D(7,12,14,16) -170.2596 -DE/DX = 0.0 ! ! D52 D(13,12,14,4) 109.93 -DE/DX = 0.0 ! ! D53 D(13,12,14,15) -156.9604 -DE/DX = 0.0 ! ! D54 D(13,12,14,16) -0.6986 -DE/DX = 0.0 ! ! D55 D(4,14,15,6) -22.6682 -DE/DX = 0.0 ! ! D56 D(12,14,15,6) -122.74 -DE/DX = 0.0 ! ! D57 D(16,14,15,6) 79.3494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|MN915|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.682495018,1.4213423696,0.007932908|H,-3.32970 17378,1.0246650333,0.7800843036|H,-2.6697534264,0.8371953242,-0.904323 3185|C,-2.3312765068,2.7576398693,-0.0063277895|H,-2.0379546609,3.2417 495489,-0.9300231464|H,-2.6957149604,3.4365389762,0.7544207087|C,-0.05 898244,0.7160926173,-0.0314934165|H,0.372119553,0.059734707,-0.7869580 635|C,-1.0851968609,0.2658314397,0.7734132696|H,-1.4678507397,-0.74147 33732,0.6761320884|H,-1.2907971683,0.7129227859,1.7410273432|C,0.29965 80554,2.0807870844,-0.0462618235|H,0.9936663114,2.4250035651,-0.812580 8766|C,-0.3683179732,2.9935497302,0.7439509391|H,-0.7618608763,2.72495 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Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:48:06 2017.