Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8012. 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 22-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen P M6.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 -0.44004 -1.42227 0.51475 H -0.04544 -1.03546 1.44851 H -0.34031 -2.49542 0.42034 C -1.26198 -0.70473 -0.2932 H -1.83976 -1.19181 -1.07891 C -1.24409 0.73405 -0.2924 H -1.80986 1.23632 -1.07724 C -0.40364 1.42986 0.51576 H -0.01956 1.03239 1.44955 H -0.27849 2.50058 0.42332 C 1.50366 0.66228 -0.2534 H 1.97185 1.23232 0.53891 H 1.2944 1.23555 -1.14818 C 1.48908 -0.69504 -0.25314 H 1.26649 -1.26456 -1.14693 H 1.94271 -1.27486 0.54045 Add virtual bond connecting atoms C11 and C8 Dist= 4.15D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3577 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3165 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4389 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3578 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1951 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3146 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1989 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3574 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2777 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9503 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8782 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.5097 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.5371 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9066 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.3735 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.9854 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.9919 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.3617 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9075 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.9277 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.8616 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.631 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2704 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.4503 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.0361 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.2847 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.3604 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8925 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 113.3313 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.7829 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1729 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.0767 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8266 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8782 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.2156 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.245 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.8702 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1306 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.1442 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8655 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.0899 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1743 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.2431 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 25.8724 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.967 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.8516 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.5995 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -60.2851 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 177.4731 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.8789 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -59.6803 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 51.9996 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.5946 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.8463 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 170.2887 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0526 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0246 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -170.2116 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -25.9824 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.9425 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 60.3887 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 164.1617 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 1.0866 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.4672 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 118.3995 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -77.2142 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -175.0337 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.4272 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.1835 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 59.4956 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -55.0435 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -177.6542 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 122.4459 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0994 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.1428 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.2696 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -98.2102 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.3345 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.0922 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 124.5047 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -71.9751 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 98.4631 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 72.2209 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.3667 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.1535 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -98.2455 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -124.4878 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0754 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.4449 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 -0.440035 -1.422266 0.514745 2 1 0 -0.045442 -1.035459 1.448513 3 1 0 -0.340313 -2.495417 0.420344 4 6 0 -1.261979 -0.704726 -0.293203 5 1 0 -1.839757 -1.191811 -1.078910 6 6 0 -1.244093 0.734047 -0.292400 7 1 0 -1.809859 1.236321 -1.077242 8 6 0 -0.403642 1.429859 0.515764 9 1 0 -0.019560 1.032393 1.449546 10 1 0 -0.278486 2.500577 0.423316 11 6 0 1.503660 0.662280 -0.253399 12 1 0 1.971853 1.232324 0.538909 13 1 0 1.294400 1.235554 -1.148177 14 6 0 1.489083 -0.695037 -0.253144 15 1 0 1.266492 -1.264561 -1.146933 16 1 0 1.942707 -1.274858 0.540451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085010 0.000000 3 H 1.081901 1.809850 0.000000 4 C 1.357658 2.150098 2.136631 0.000000 5 H 2.133557 3.103527 2.489073 1.090144 0.000000 6 C 2.438786 2.756573 3.428449 1.438884 2.163872 7 H 3.388056 3.828001 4.281144 2.163921 2.428317 8 C 2.852357 2.660098 3.926946 2.438775 3.388003 9 H 2.660076 2.068014 3.688846 2.756513 3.827962 10 H 3.927232 3.689023 4.996377 3.428502 4.281119 11 C 2.951835 2.859815 3.718228 3.085296 3.911209 12 H 3.586731 3.168548 4.388191 3.860342 4.798139 13 H 3.582957 3.700740 4.364939 3.321256 3.964825 14 C 2.200003 2.316526 2.653610 2.751371 3.465523 15 H 2.387107 2.917190 2.559919 2.726800 3.107845 16 H 2.387436 2.198778 2.591596 3.360066 4.115369 6 7 8 9 10 6 C 0.000000 7 H 1.090113 0.000000 8 C 1.357808 2.133676 0.000000 9 H 2.150085 3.103452 1.085102 0.000000 10 H 2.136650 2.489000 1.081965 1.809905 0.000000 11 C 2.748967 3.462318 2.195129 2.314564 2.648268 12 H 3.358819 4.112579 2.383806 2.198854 2.585702 13 H 2.725401 3.105069 2.385330 2.918207 2.558094 14 C 3.084489 3.910537 2.947679 2.856426 3.714007 15 H 3.320798 3.965249 3.579638 3.697517 4.362213 16 H 3.858113 4.796322 3.580706 3.162333 4.381932 11 12 13 14 15 11 C 0.000000 12 H 1.082546 0.000000 13 H 1.083079 1.818024 0.000000 14 C 1.357395 2.138957 2.136859 0.000000 15 H 2.137140 3.094193 2.500271 1.082942 0.000000 16 H 2.139033 2.507352 3.094178 1.082479 1.817866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440036 -1.422266 0.514745 2 1 0 -0.045443 -1.035459 1.448513 3 1 0 -0.340315 -2.495417 0.420344 4 6 0 -1.261980 -0.704725 -0.293203 5 1 0 -1.839758 -1.191810 -1.078910 6 6 0 -1.244092 0.734048 -0.292400 7 1 0 -1.809858 1.236322 -1.077242 8 6 0 -0.403641 1.429859 0.515764 9 1 0 -0.019559 1.032393 1.449546 10 1 0 -0.278484 2.500577 0.423316 11 6 0 1.503661 0.662279 -0.253399 12 1 0 1.971854 1.232322 0.538909 13 1 0 1.294401 1.235553 -1.148177 14 6 0 1.489082 -0.695038 -0.253144 15 1 0 1.266491 -1.264562 -1.146933 16 1 0 1.942706 -1.274860 0.540451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3425517 3.7791541 2.4067644 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 143.6773266781 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) = 0.108867825411 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.57D-03 Max=3.11D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.50D-04 Max=4.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.85D-05 Max=6.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.45D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.92D-07 Max=3.90D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.81D-08 Max=9.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.60D-08 Max=1.39D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-09 Max=1.02D-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 -- -1.05890 -0.95750 -0.93309 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66008 -0.62068 -0.58881 -0.53635 -0.51494 Alpha occ. eigenvalues -- -0.50724 -0.46090 -0.45574 -0.43934 -0.42892 Alpha occ. eigenvalues -- -0.33465 -0.33302 Alpha virt. eigenvalues -- 0.01649 0.03759 0.09291 0.17719 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21510 0.21690 0.21980 0.22197 Alpha virt. eigenvalues -- 0.22879 0.23618 0.23704 0.23882 0.24628 Alpha virt. eigenvalues -- 0.24630 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281850 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847360 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862058 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142223 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862954 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142929 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862907 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847373 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861552 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854579 0.000000 0.000000 0.000000 14 C 0.000000 4.287703 0.000000 0.000000 15 H 0.000000 0.000000 0.854538 0.000000 16 H 0.000000 0.000000 0.000000 0.861582 Mulliken charges: 1 1 C -0.281850 2 H 0.152640 3 H 0.137942 4 C -0.142223 5 H 0.137046 6 C -0.142929 7 H 0.137093 8 C -0.281146 9 H 0.152627 10 H 0.137881 11 C -0.287127 12 H 0.138448 13 H 0.145421 14 C -0.287703 15 H 0.145462 16 H 0.138418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008733 4 C -0.005177 6 C -0.005836 8 C 0.009362 11 C -0.003258 14 C -0.003823 APT charges: 1 1 C -0.281850 2 H 0.152640 3 H 0.137942 4 C -0.142223 5 H 0.137046 6 C -0.142929 7 H 0.137093 8 C -0.281146 9 H 0.152627 10 H 0.137881 11 C -0.287127 12 H 0.138448 13 H 0.145421 14 C -0.287703 15 H 0.145462 16 H 0.138418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008733 4 C -0.005177 6 C -0.005836 8 C 0.009362 11 C -0.003258 14 C -0.003823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3297 Y= -0.0006 Z= 0.1345 Tot= 0.3560 N-N= 1.436773266781D+02 E-N=-2.453358647469D+02 KE=-2.102533024657D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.391 0.160 57.074 12.361 -0.160 25.913 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 -0.017337183 -0.006531376 0.006902187 2 1 -0.000001831 -0.000004320 -0.000011242 3 1 -0.000005091 -0.000003391 0.000003517 4 6 0.000006747 0.000010172 0.000002140 5 1 -0.000000769 -0.000006053 0.000001705 6 6 -0.000003491 -0.000017596 -0.000002481 7 1 0.000000148 0.000005457 0.000001011 8 6 -0.017406754 0.006993920 0.007041112 9 1 -0.000018763 0.000006151 0.000003173 10 1 0.000006481 0.000005636 -0.000012358 11 6 0.017416017 -0.007018718 -0.007043440 12 1 0.000001202 0.000001301 0.000000656 13 1 0.000005673 0.000009380 0.000002536 14 6 0.017353005 0.006546291 -0.006864249 15 1 -0.000013005 0.000000904 -0.000009372 16 1 -0.000002385 0.000002243 -0.000014896 ------------------------------------------------------------------- Cartesian Forces: Max 0.017416017 RMS 0.005747563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016155467 RMS 0.002477204 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 --- -0.01960 0.00170 0.00622 0.00863 0.01021 Eigenvalues --- 0.01192 0.01323 0.01505 0.01624 0.01876 Eigenvalues --- 0.02112 0.02347 0.02541 0.02664 0.03111 Eigenvalues --- 0.03421 0.04042 0.04279 0.04508 0.05449 Eigenvalues --- 0.05862 0.06012 0.06634 0.08088 0.09192 Eigenvalues --- 0.10757 0.10968 0.12161 0.21792 0.22654 Eigenvalues --- 0.25018 0.26079 0.26443 0.27074 0.27230 Eigenvalues --- 0.27328 0.27688 0.27911 0.40326 0.60133 Eigenvalues --- 0.61582 0.69211 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.52918 0.49536 -0.24488 0.21592 -0.19441 D42 D47 D20 A17 R13 1 -0.17891 0.17387 0.16948 0.15841 0.13554 RFO step: Lambda0=1.282296192D-02 Lambda=-3.54974767D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.02564160 RMS(Int)= 0.00145282 Iteration 2 RMS(Cart)= 0.00112839 RMS(Int)= 0.00085855 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00085855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05037 -0.00078 0.00000 -0.00008 0.00042 2.05080 R2 2.04450 0.00000 0.00000 0.00123 0.00123 2.04572 R3 2.56560 0.00044 0.00000 0.02471 0.02485 2.59045 R4 4.15740 0.01616 0.00000 -0.15423 -0.15412 4.00328 R5 4.37760 0.00335 0.00000 -0.00145 -0.00175 4.37585 R6 2.06007 0.00000 0.00000 -0.00105 -0.00105 2.05903 R7 2.71910 0.00107 0.00000 -0.03373 -0.03353 2.68557 R8 2.06002 0.00000 0.00000 -0.00103 -0.00103 2.05899 R9 2.56588 0.00068 0.00000 0.02498 0.02505 2.59094 R10 2.05055 -0.00007 0.00000 -0.00012 0.00050 2.05105 R11 2.04462 0.00001 0.00000 0.00125 0.00125 2.04586 R12 4.14819 0.01468 0.00000 -0.15418 -0.15449 3.99370 R13 4.37389 0.00364 0.00000 -0.00791 -0.00803 4.36586 R14 4.15523 0.00188 0.00000 0.07687 0.07676 4.23199 R15 2.04572 -0.00117 0.00000 0.00011 0.00022 2.04594 R16 2.04672 0.00000 0.00000 0.00113 0.00113 2.04785 R17 2.56511 -0.00108 0.00000 0.02879 0.02859 2.59369 R18 2.04646 0.00001 0.00000 0.00101 0.00101 2.04747 R19 2.04559 -0.00001 0.00000 0.00067 0.00067 2.04626 A1 1.97707 -0.00023 0.00000 -0.00142 -0.00333 1.97374 A2 2.14589 0.00088 0.00000 -0.00977 -0.01186 2.13403 A3 2.12718 -0.00003 0.00000 -0.01247 -0.01289 2.11429 A4 1.78913 -0.00038 0.00000 -0.01416 -0.01427 1.77487 A5 1.71980 0.00322 0.00000 0.03095 0.03122 1.75101 A6 2.11022 0.00000 0.00000 -0.00798 -0.00786 2.10236 A7 2.11837 -0.00004 0.00000 -0.01297 -0.01344 2.10492 A8 2.04178 0.00012 0.00000 0.01748 0.01761 2.05939 A9 2.04189 -0.00001 0.00000 0.01740 0.01755 2.05944 A10 2.11816 0.00021 0.00000 -0.01275 -0.01329 2.10487 A11 2.11023 -0.00011 0.00000 -0.00809 -0.00792 2.10231 A12 2.14549 0.00043 0.00000 -0.01070 -0.01370 2.13179 A13 2.12689 -0.00023 0.00000 -0.01389 -0.01436 2.11252 A14 1.72144 0.00308 0.00000 0.03192 0.03223 1.75366 A15 1.97694 0.00019 0.00000 0.00014 -0.00102 1.97592 A16 1.78809 -0.00001 0.00000 -0.00997 -0.01018 1.77792 A17 1.50161 0.00486 0.00000 -0.06290 -0.06257 1.43904 A18 1.50595 -0.00096 0.00000 0.04636 0.04651 1.55246 A19 1.50727 0.00072 0.00000 0.06027 0.06122 1.56850 A20 1.91799 -0.00049 0.00000 0.00268 0.00252 1.92051 A21 1.97800 -0.00013 0.00000 0.06476 0.06466 2.04266 A22 1.72409 0.00039 0.00000 -0.00003 0.00073 1.72482 A23 1.99269 -0.00028 0.00000 0.00046 -0.00320 1.98949 A24 2.13064 0.00117 0.00000 -0.01271 -0.01364 2.11700 A25 2.12627 -0.00070 0.00000 -0.01715 -0.01921 2.10706 A26 1.91774 -0.00140 0.00000 0.00037 -0.00001 1.91773 A27 1.50475 0.00099 0.00000 0.06396 0.06504 1.56979 A28 1.50526 0.00024 0.00000 0.04866 0.04920 1.55446 A29 1.72561 -0.00009 0.00000 -0.00396 -0.00284 1.72277 A30 1.97450 -0.00012 0.00000 0.06843 0.06821 2.04271 A31 1.22425 0.00035 0.00000 0.04558 0.04546 1.26971 A32 2.12695 -0.00066 0.00000 -0.01718 -0.01930 2.10765 A33 2.13087 0.00075 0.00000 -0.01346 -0.01492 2.11595 A34 1.99272 -0.00001 0.00000 0.00073 -0.00283 1.98988 D1 -2.86658 -0.00256 0.00000 0.09868 0.09863 -2.76795 D2 0.45156 -0.00309 0.00000 0.12064 0.12025 0.57181 D3 -0.01688 0.00009 0.00000 -0.00374 -0.00355 -0.02043 D4 -2.98192 -0.00044 0.00000 0.01821 0.01808 -2.96385 D5 1.91287 0.00192 0.00000 -0.00393 -0.00413 1.90874 D6 -1.05217 0.00140 0.00000 0.01803 0.01750 -1.03468 D7 3.09749 -0.00051 0.00000 -0.00744 -0.00791 3.08958 D8 0.95782 0.00003 0.00000 -0.01378 -0.01361 0.94421 D9 -1.04162 0.00017 0.00000 -0.00297 -0.00413 -1.04575 D10 0.90756 -0.00157 0.00000 -0.00087 -0.00076 0.90680 D11 -1.23211 -0.00103 0.00000 -0.00721 -0.00645 -1.23856 D12 3.05164 -0.00089 0.00000 0.00360 0.00302 3.05466 D13 2.97210 0.00049 0.00000 -0.02140 -0.02146 2.95064 D14 0.00092 -0.00006 0.00000 0.00178 0.00177 0.00269 D15 0.00043 -0.00001 0.00000 0.00206 0.00202 0.00245 D16 -2.97075 -0.00056 0.00000 0.02525 0.02526 -2.94550 D17 -0.45348 0.00256 0.00000 -0.12109 -0.12070 -0.57418 D18 2.98351 0.00089 0.00000 -0.01685 -0.01692 2.96659 D19 1.05398 -0.00123 0.00000 -0.02199 -0.02149 1.03249 D20 2.86516 0.00197 0.00000 -0.09943 -0.09934 2.76583 D21 0.01896 0.00030 0.00000 0.00481 0.00444 0.02341 D22 -1.91056 -0.00181 0.00000 -0.00033 -0.00013 -1.91069 D23 2.06646 -0.00017 0.00000 0.07825 0.07791 2.14437 D24 -1.34764 0.00131 0.00000 -0.01991 -0.02036 -1.36800 D25 -3.05491 0.00055 0.00000 0.00206 0.00197 -3.05294 D26 1.22919 0.00081 0.00000 0.01226 0.01144 1.24063 D27 -0.91077 0.00136 0.00000 0.00684 0.00659 -0.90418 D28 1.03839 -0.00036 0.00000 0.00838 0.00885 1.04725 D29 -0.96069 -0.00011 0.00000 0.01858 0.01832 -0.94237 D30 -3.10065 0.00045 0.00000 0.01316 0.01347 -3.08718 D31 2.13708 0.00017 0.00000 0.01320 0.01478 2.15187 D32 0.00174 0.00020 0.00000 -0.00304 -0.00301 -0.00127 D33 -0.45628 0.00084 0.00000 -0.00679 -0.00623 -0.46251 D34 1.71513 0.00019 0.00000 0.07013 0.07000 1.78512 D35 -1.71409 0.00051 0.00000 -0.05874 -0.05827 -1.77236 D36 0.45962 -0.00032 0.00000 0.00231 0.00171 0.46134 D37 0.00161 0.00032 0.00000 -0.00144 -0.00150 0.00011 D38 2.17302 -0.00033 0.00000 0.07549 0.07472 2.24774 D39 -1.25620 -0.00001 0.00000 -0.05338 -0.05354 -1.30974 D40 1.71851 -0.00081 0.00000 0.05167 0.05121 1.76972 D41 1.26049 -0.00017 0.00000 0.04791 0.04799 1.30848 D42 -2.85129 -0.00082 0.00000 0.12484 0.12422 -2.72707 D43 0.00268 -0.00050 0.00000 -0.00403 -0.00405 -0.00137 D44 -1.71471 -0.00005 0.00000 -0.07312 -0.07294 -1.78765 D45 -2.17272 0.00059 0.00000 -0.07687 -0.07616 -2.24888 D46 -0.00132 -0.00006 0.00000 0.00006 0.00006 -0.00125 D47 2.85265 0.00026 0.00000 -0.12881 -0.12820 2.72445 Item Value Threshold Converged? Maximum Force 0.016155 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.078893 0.001800 NO RMS Displacement 0.025801 0.001200 NO Predicted change in Energy= 5.145094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408887 -1.404128 0.502378 2 1 0 -0.079199 -1.039310 1.469822 3 1 0 -0.298564 -2.475430 0.392586 4 6 0 -1.273091 -0.695448 -0.291371 5 1 0 -1.853130 -1.199595 -1.063768 6 6 0 -1.255929 0.725590 -0.290783 7 1 0 -1.825477 1.244302 -1.061309 8 6 0 -0.372543 1.412575 0.501367 9 1 0 -0.052197 1.038042 1.468388 10 1 0 -0.239764 2.481492 0.392458 11 6 0 1.463235 0.669237 -0.236015 12 1 0 1.976506 1.224949 0.538515 13 1 0 1.316903 1.225819 -1.154252 14 6 0 1.448131 -0.703202 -0.237894 15 1 0 1.288539 -1.254348 -1.156963 16 1 0 1.950497 -1.271324 0.535021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085234 0.000000 3 H 1.082550 1.808591 0.000000 4 C 1.370808 2.155324 2.141456 0.000000 5 H 2.140207 3.097031 2.483022 1.089590 0.000000 6 C 2.425342 2.756681 3.410289 1.421142 2.158817 7 H 3.386152 3.830273 4.275708 2.158834 2.444054 8 C 2.816937 2.652488 3.890230 2.425527 3.386032 9 H 2.650396 2.077528 3.682735 2.755417 3.829125 10 H 3.890852 3.685450 4.957271 3.410035 4.274803 11 C 2.889447 2.864980 3.658962 3.058252 3.895636 12 H 3.550133 3.196892 4.346268 3.864779 4.807477 13 H 3.555193 3.737067 4.324545 3.338248 3.992484 14 C 2.118446 2.315598 2.566952 2.721758 3.439011 15 H 2.378466 2.969334 2.532003 2.761081 3.143528 16 H 2.363344 2.246630 2.555081 3.377288 4.126603 6 7 8 9 10 6 C 0.000000 7 H 1.089568 0.000000 8 C 1.371065 2.140395 0.000000 9 H 2.154363 3.096197 1.085369 0.000000 10 H 2.140701 2.481646 1.082625 1.810070 0.000000 11 C 2.720299 3.439104 2.113378 2.310312 2.565045 12 H 3.374274 4.124910 2.356823 2.239471 2.551879 13 H 2.759578 3.143808 2.372800 2.964445 2.528288 14 C 3.058788 3.897088 2.887538 2.862571 3.659045 15 H 3.338374 3.993682 3.552708 3.734313 4.323531 16 H 3.866624 4.809846 3.549783 3.196111 4.347550 11 12 13 14 15 11 C 0.000000 12 H 1.082664 0.000000 13 H 1.083677 1.816738 0.000000 14 C 1.372523 2.144704 2.139640 0.000000 15 H 2.139823 3.081373 2.480331 1.083476 0.000000 16 H 2.144224 2.496410 3.080715 1.082835 1.816944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388577 -1.407169 0.505408 2 1 0 -0.051359 -1.039994 1.469358 3 1 0 -0.271502 -2.477618 0.394288 4 6 0 -1.266366 -0.704844 -0.279028 5 1 0 -1.850815 -1.213210 -1.045310 6 6 0 -1.259711 0.716282 -0.278403 7 1 0 -1.841217 1.230824 -1.042770 8 6 0 -0.373084 1.409725 0.504443 9 1 0 -0.039742 1.037501 1.467957 10 1 0 -0.249378 2.479604 0.394297 11 6 0 1.460223 0.680045 -0.252471 12 1 0 1.977551 1.239482 0.516660 13 1 0 1.300051 1.235599 -1.169020 14 6 0 1.455253 -0.692468 -0.254400 15 1 0 1.290009 -1.244711 -1.171810 16 1 0 1.969974 -1.256914 0.513060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4157724 3.8688010 2.4549490 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 144.1607117636 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:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000034 -0.005414 -0.003602 Ang= 0.75 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) = 0.113055968523 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 -0.001138601 -0.004957108 0.004268511 2 1 -0.000312360 0.000285815 0.000508854 3 1 -0.000263159 -0.000205429 0.000107719 4 6 -0.002080571 0.006265032 -0.003189693 5 1 -0.000394118 0.000098126 0.000202660 6 6 -0.002272433 -0.006235830 -0.003320420 7 1 -0.000360441 -0.000093657 0.000172757 8 6 -0.001574049 0.004823382 0.004444455 9 1 -0.000327265 -0.000090733 0.000621397 10 1 -0.000080814 0.000179957 0.000179982 11 6 0.004577248 0.003889386 -0.002358873 12 1 0.000345444 0.000082717 0.000324164 13 1 -0.000302585 0.000331731 -0.000133418 14 6 0.004567361 -0.003879117 -0.002032826 15 1 -0.000423458 -0.000351460 -0.000079595 16 1 0.000039799 -0.000142811 0.000284326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006265032 RMS 0.002425852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005750120 RMS 0.001152182 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 --- -0.04254 0.00170 0.00634 0.00863 0.01022 Eigenvalues --- 0.01217 0.01329 0.01508 0.01624 0.01876 Eigenvalues --- 0.02111 0.02340 0.02624 0.02689 0.03109 Eigenvalues --- 0.03419 0.04049 0.04290 0.04638 0.05444 Eigenvalues --- 0.05856 0.06101 0.06623 0.08067 0.09235 Eigenvalues --- 0.10752 0.10964 0.12156 0.21765 0.22634 Eigenvalues --- 0.25004 0.26079 0.26441 0.27071 0.27227 Eigenvalues --- 0.27323 0.27687 0.27909 0.40076 0.60124 Eigenvalues --- 0.61570 0.68797 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 -0.54328 -0.50650 0.23464 -0.20343 0.19893 D20 A17 D42 D47 R13 1 -0.17091 -0.16550 0.16456 -0.15965 -0.12543 RFO step: Lambda0=2.856798363D-04 Lambda=-4.72548801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00878882 RMS(Int)= 0.00014195 Iteration 2 RMS(Cart)= 0.00010203 RMS(Int)= 0.00007414 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00002 0.00000 0.00078 0.00089 2.05169 R2 2.04572 0.00017 0.00000 -0.00072 -0.00072 2.04500 R3 2.59045 0.00513 0.00000 0.01734 0.01734 2.60780 R4 4.00328 0.00363 0.00000 -0.02678 -0.02678 3.97650 R5 4.37585 0.00133 0.00000 0.03000 0.02994 4.40578 R6 2.05903 0.00002 0.00000 0.00027 0.00027 2.05930 R7 2.68557 -0.00286 0.00000 -0.02256 -0.02254 2.66303 R8 2.05899 0.00002 0.00000 0.00024 0.00024 2.05923 R9 2.59094 0.00522 0.00000 0.01726 0.01727 2.60821 R10 2.05105 0.00014 0.00000 0.00042 0.00054 2.05159 R11 2.04586 0.00015 0.00000 -0.00065 -0.00065 2.04521 R12 3.99370 0.00329 0.00000 -0.02277 -0.02274 3.97096 R13 4.36586 0.00122 0.00000 0.04080 0.04065 4.40651 R14 4.23199 0.00081 0.00000 0.07628 0.07635 4.30834 R15 2.04594 0.00020 0.00000 0.00062 0.00060 2.04654 R16 2.04785 0.00032 0.00000 -0.00026 -0.00026 2.04759 R17 2.59369 0.00575 0.00000 0.01876 0.01874 2.61243 R18 2.04747 0.00031 0.00000 -0.00007 -0.00007 2.04740 R19 2.04626 0.00030 0.00000 0.00026 0.00026 2.04652 A1 1.97374 0.00002 0.00000 0.00373 0.00347 1.97721 A2 2.13403 -0.00004 0.00000 -0.00886 -0.00902 2.12501 A3 2.11429 0.00019 0.00000 -0.00488 -0.00492 2.10937 A4 1.77487 0.00020 0.00000 0.00729 0.00728 1.78215 A5 1.75101 0.00026 0.00000 -0.00683 -0.00684 1.74417 A6 2.10236 -0.00008 0.00000 -0.00616 -0.00619 2.09617 A7 2.10492 0.00055 0.00000 0.00098 0.00096 2.10588 A8 2.05939 -0.00036 0.00000 0.00710 0.00709 2.06647 A9 2.05944 -0.00036 0.00000 0.00710 0.00708 2.06653 A10 2.10487 0.00054 0.00000 0.00092 0.00091 2.10578 A11 2.10231 -0.00008 0.00000 -0.00613 -0.00616 2.09616 A12 2.13179 0.00007 0.00000 -0.00711 -0.00722 2.12457 A13 2.11252 0.00020 0.00000 -0.00375 -0.00380 2.10872 A14 1.75366 0.00027 0.00000 -0.00778 -0.00780 1.74586 A15 1.97592 -0.00010 0.00000 0.00141 0.00117 1.97710 A16 1.77792 0.00011 0.00000 0.00249 0.00246 1.78038 A17 1.43904 0.00101 0.00000 -0.02852 -0.02852 1.41052 A18 1.55246 -0.00016 0.00000 0.01792 0.01790 1.57035 A19 1.56850 0.00013 0.00000 0.01117 0.01128 1.57977 A20 1.92051 -0.00038 0.00000 -0.00222 -0.00223 1.91828 A21 2.04266 -0.00005 0.00000 0.00806 0.00800 2.05066 A22 1.72482 -0.00008 0.00000 -0.00275 -0.00266 1.72216 A23 1.98949 -0.00011 0.00000 0.00165 0.00146 1.99095 A24 2.11700 0.00037 0.00000 -0.00870 -0.00877 2.10823 A25 2.10706 -0.00010 0.00000 -0.00294 -0.00305 2.10401 A26 1.91773 -0.00049 0.00000 0.00154 0.00154 1.91927 A27 1.56979 0.00012 0.00000 0.00851 0.00861 1.57839 A28 1.55446 0.00010 0.00000 0.01360 0.01357 1.56803 A29 1.72277 -0.00018 0.00000 -0.00061 -0.00056 1.72221 A30 2.04271 -0.00010 0.00000 0.00691 0.00686 2.04957 A31 1.26971 0.00013 0.00000 0.01595 0.01605 1.28576 A32 2.10765 -0.00009 0.00000 -0.00321 -0.00332 2.10433 A33 2.11595 0.00028 0.00000 -0.00741 -0.00747 2.10848 A34 1.98988 -0.00008 0.00000 0.00173 0.00159 1.99148 D1 -2.76795 -0.00047 0.00000 0.03671 0.03669 -2.73127 D2 0.57181 -0.00107 0.00000 0.02456 0.02455 0.59636 D3 -0.02043 0.00007 0.00000 0.00654 0.00654 -0.01389 D4 -2.96385 -0.00053 0.00000 -0.00561 -0.00560 -2.96944 D5 1.90874 0.00058 0.00000 0.00868 0.00866 1.91740 D6 -1.03468 -0.00001 0.00000 -0.00348 -0.00348 -1.03815 D7 3.08958 -0.00024 0.00000 -0.00219 -0.00227 3.08731 D8 0.94421 -0.00008 0.00000 -0.00271 -0.00275 0.94146 D9 -1.04575 0.00000 0.00000 -0.00417 -0.00426 -1.05001 D10 0.90680 -0.00062 0.00000 0.00302 0.00303 0.90983 D11 -1.23856 -0.00046 0.00000 0.00250 0.00255 -1.23601 D12 3.05466 -0.00038 0.00000 0.00104 0.00104 3.05570 D13 2.95064 0.00059 0.00000 0.00692 0.00699 2.95763 D14 0.00269 0.00001 0.00000 -0.00328 -0.00328 -0.00059 D15 0.00245 -0.00002 0.00000 -0.00348 -0.00348 -0.00103 D16 -2.94550 -0.00060 0.00000 -0.01369 -0.01375 -2.95925 D17 -0.57418 0.00100 0.00000 -0.02450 -0.02449 -0.59867 D18 2.96659 0.00048 0.00000 0.00393 0.00393 2.97052 D19 1.03249 0.00006 0.00000 0.00799 0.00800 1.04049 D20 2.76583 0.00043 0.00000 -0.03644 -0.03642 2.72940 D21 0.02341 -0.00009 0.00000 -0.00801 -0.00800 0.01541 D22 -1.91069 -0.00050 0.00000 -0.00396 -0.00393 -1.91462 D23 2.14437 -0.00043 0.00000 0.00616 0.00619 2.15056 D24 -1.36800 0.00011 0.00000 -0.02115 -0.02114 -1.38915 D25 -3.05294 0.00030 0.00000 -0.00160 -0.00154 -3.05448 D26 1.24063 0.00041 0.00000 -0.00282 -0.00288 1.23774 D27 -0.90418 0.00055 0.00000 -0.00394 -0.00393 -0.90811 D28 1.04725 -0.00007 0.00000 0.00456 0.00468 1.05193 D29 -0.94237 0.00004 0.00000 0.00333 0.00333 -0.93904 D30 -3.08718 0.00018 0.00000 0.00222 0.00229 -3.08489 D31 2.15187 0.00018 0.00000 0.00504 0.00501 2.15687 D32 -0.00127 0.00005 0.00000 0.00003 0.00003 -0.00124 D33 -0.46251 0.00017 0.00000 0.00367 0.00384 -0.45866 D34 1.78512 -0.00018 0.00000 0.01026 0.01033 1.79545 D35 -1.77236 0.00013 0.00000 -0.01465 -0.01453 -1.78689 D36 0.46134 -0.00001 0.00000 -0.00469 -0.00486 0.45648 D37 0.00011 0.00011 0.00000 -0.00105 -0.00104 -0.00094 D38 2.24774 -0.00024 0.00000 0.00554 0.00544 2.25317 D39 -1.30974 0.00007 0.00000 -0.01936 -0.01942 -1.32917 D40 1.76972 -0.00024 0.00000 0.01694 0.01683 1.78655 D41 1.30848 -0.00012 0.00000 0.02059 0.02064 1.32913 D42 -2.72707 -0.00047 0.00000 0.02717 0.02712 -2.69995 D43 -0.00137 -0.00017 0.00000 0.00227 0.00226 0.00090 D44 -1.78765 0.00020 0.00000 -0.01112 -0.01118 -1.79883 D45 -2.24888 0.00032 0.00000 -0.00747 -0.00737 -2.25625 D46 -0.00125 -0.00004 0.00000 -0.00089 -0.00089 -0.00214 D47 2.72445 0.00027 0.00000 -0.02579 -0.02575 2.69870 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.039800 0.001800 NO RMS Displacement 0.008797 0.001200 NO Predicted change in Energy=-9.599219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400568 -1.404586 0.504747 2 1 0 -0.096287 -1.042504 1.482023 3 1 0 -0.298440 -2.476295 0.394754 4 6 0 -1.267434 -0.690205 -0.296855 5 1 0 -1.851354 -1.201402 -1.061859 6 6 0 -1.249977 0.718901 -0.297010 7 1 0 -1.820232 1.244260 -1.062676 8 6 0 -0.365955 1.411752 0.505131 9 1 0 -0.073258 1.043063 1.483419 10 1 0 -0.238348 2.480844 0.395189 11 6 0 1.456585 0.675258 -0.237543 12 1 0 1.989891 1.222409 0.529961 13 1 0 1.316282 1.228857 -1.158358 14 6 0 1.440076 -0.707080 -0.239224 15 1 0 1.284684 -1.255154 -1.160802 16 1 0 1.959365 -1.268898 0.527281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085706 0.000000 3 H 1.082169 1.810738 0.000000 4 C 1.379986 2.158728 2.146483 0.000000 5 H 2.144835 3.094647 2.481656 1.089732 0.000000 6 C 2.423531 2.756539 3.404884 1.409214 2.152722 7 H 3.389489 3.831027 4.275801 2.152724 2.445860 8 C 2.816551 2.655262 3.890199 2.423648 3.389756 9 H 2.656297 2.085695 3.690769 2.756746 3.831147 10 H 3.890357 3.689901 4.957503 3.404922 4.275946 11 C 2.885440 2.884273 3.662267 3.047669 3.891506 12 H 3.551906 3.223104 4.351454 3.866767 4.812891 13 H 3.556475 3.758463 4.329854 3.331752 3.993669 14 C 2.104275 2.331440 2.560173 2.708175 3.428497 15 H 2.374122 2.989452 2.533224 2.752976 3.138059 16 H 2.363939 2.277827 2.563798 3.380284 4.129347 6 7 8 9 10 6 C 0.000000 7 H 1.089696 0.000000 8 C 1.380206 2.144993 0.000000 9 H 2.158628 3.094349 1.085657 0.000000 10 H 2.146387 2.481303 1.082279 1.810722 0.000000 11 C 2.707567 3.426680 2.101343 2.331825 2.556030 12 H 3.381442 4.129650 2.363573 2.279876 2.562591 13 H 2.754571 3.138010 2.372882 2.990706 2.529398 14 C 3.045184 3.887853 2.881885 2.884559 3.658203 15 H 3.326790 3.987129 3.551384 3.757354 4.324166 16 H 3.864023 4.809291 3.548731 3.223494 4.348328 11 12 13 14 15 11 C 0.000000 12 H 1.082982 0.000000 13 H 1.083540 1.817749 0.000000 14 C 1.382438 2.148691 2.146622 0.000000 15 H 2.146730 3.081285 2.484213 1.083438 0.000000 16 H 2.148834 2.491495 3.081187 1.082973 1.817968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393902 -1.404030 0.508791 2 1 0 -0.078572 -1.042493 1.482761 3 1 0 -0.294556 -2.475879 0.397620 4 6 0 -1.268293 -0.688288 -0.283367 5 1 0 -1.861181 -1.198546 -1.042075 6 6 0 -1.248747 0.720790 -0.283599 7 1 0 -1.826438 1.247067 -1.043034 8 6 0 -0.355107 1.412253 0.509025 9 1 0 -0.052433 1.043037 1.484073 10 1 0 -0.227105 2.481165 0.397799 11 6 0 1.458231 0.673127 -0.253301 12 1 0 2.000587 1.219413 0.508454 13 1 0 1.308836 1.227021 -1.172508 14 6 0 1.439652 -0.709185 -0.254914 15 1 0 1.273526 -1.256940 -1.174807 16 1 0 1.966336 -1.271845 0.505907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4070057 3.8891301 2.4666301 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 144.1651812079 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:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000030 -0.000067 0.004316 Ang= -0.49 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) = 0.112789662638 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.004491263 -0.000564879 0.000548632 2 1 -0.000302029 -0.000026272 0.000192643 3 1 -0.000043762 -0.000057337 0.000067295 4 6 -0.001877781 0.002609963 -0.001824141 5 1 -0.000185767 -0.000023774 0.000115436 6 6 -0.001906864 -0.002547149 -0.001786938 7 1 -0.000200216 0.000030717 0.000128937 8 6 0.004421742 0.000579328 0.000459319 9 1 -0.000229644 -0.000012609 0.000200911 10 1 -0.000057576 0.000062023 0.000093366 11 6 -0.002515519 0.004252712 0.001076384 12 1 0.000278020 -0.000005221 0.000013935 13 1 0.000162855 -0.000018641 -0.000178420 14 6 -0.002517819 -0.004294217 0.001108032 15 1 0.000192914 0.000006217 -0.000186124 16 1 0.000290185 0.000009139 -0.000029269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004491263 RMS 0.001581793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412042 RMS 0.000645325 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 --- -0.07389 0.00173 0.00794 0.00919 0.01023 Eigenvalues --- 0.01290 0.01412 0.01526 0.01690 0.01904 Eigenvalues --- 0.02112 0.02402 0.02650 0.02857 0.03253 Eigenvalues --- 0.03423 0.04083 0.04288 0.04747 0.05450 Eigenvalues --- 0.05848 0.06241 0.06640 0.08063 0.09251 Eigenvalues --- 0.10753 0.10968 0.12155 0.21740 0.22614 Eigenvalues --- 0.24992 0.26078 0.26439 0.27068 0.27225 Eigenvalues --- 0.27312 0.27687 0.27907 0.39656 0.60122 Eigenvalues --- 0.61545 0.67811 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54220 -0.49527 0.23053 0.21442 -0.19944 D20 A17 D42 D47 R7 1 -0.18571 -0.18233 0.15735 -0.14850 -0.13195 RFO step: Lambda0=2.283869861D-04 Lambda=-6.99800044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415387 RMS(Int)= 0.00002736 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05169 0.00018 0.00000 -0.00031 -0.00029 2.05139 R2 2.04500 0.00005 0.00000 -0.00044 -0.00044 2.04456 R3 2.60780 0.00309 0.00000 -0.00119 -0.00120 2.60660 R4 3.97650 -0.00208 0.00000 0.02270 0.02270 3.99921 R5 4.40578 -0.00034 0.00000 0.00201 0.00200 4.40779 R6 2.05930 0.00003 0.00000 0.00001 0.00001 2.05931 R7 2.66303 -0.00107 0.00000 0.00363 0.00363 2.66666 R8 2.05923 0.00003 0.00000 0.00005 0.00005 2.05927 R9 2.60821 0.00302 0.00000 -0.00146 -0.00146 2.60675 R10 2.05159 0.00017 0.00000 -0.00023 -0.00019 2.05140 R11 2.04521 0.00004 0.00000 -0.00055 -0.00055 2.04466 R12 3.97096 -0.00181 0.00000 0.02530 0.02531 3.99627 R13 4.40651 -0.00048 0.00000 -0.00434 -0.00436 4.40215 R14 4.30834 -0.00011 0.00000 -0.01792 -0.01792 4.29042 R15 2.04654 0.00024 0.00000 -0.00013 -0.00014 2.04640 R16 2.04759 0.00012 0.00000 -0.00028 -0.00028 2.04731 R17 2.61243 0.00341 0.00000 -0.00192 -0.00192 2.61051 R18 2.04740 0.00013 0.00000 -0.00018 -0.00018 2.04722 R19 2.04652 0.00011 0.00000 -0.00027 -0.00027 2.04625 A1 1.97721 0.00002 0.00000 0.00144 0.00142 1.97862 A2 2.12501 -0.00026 0.00000 0.00056 0.00054 2.12554 A3 2.10937 0.00001 0.00000 0.00197 0.00196 2.11133 A4 1.78215 0.00001 0.00000 -0.00030 -0.00030 1.78185 A5 1.74417 -0.00018 0.00000 -0.00040 -0.00040 1.74377 A6 2.09617 0.00001 0.00000 0.00061 0.00061 2.09678 A7 2.10588 0.00003 0.00000 0.00158 0.00158 2.10746 A8 2.06647 -0.00004 0.00000 -0.00157 -0.00157 2.06491 A9 2.06653 -0.00002 0.00000 -0.00150 -0.00151 2.06502 A10 2.10578 0.00001 0.00000 0.00159 0.00159 2.10737 A11 2.09616 0.00002 0.00000 0.00062 0.00062 2.09677 A12 2.12457 -0.00018 0.00000 0.00127 0.00122 2.12579 A13 2.10872 0.00005 0.00000 0.00237 0.00236 2.11108 A14 1.74586 -0.00021 0.00000 -0.00089 -0.00090 1.74496 A15 1.97710 -0.00002 0.00000 0.00129 0.00127 1.97836 A16 1.78038 0.00004 0.00000 0.00248 0.00248 1.78286 A17 1.41052 -0.00057 0.00000 0.01307 0.01308 1.42360 A18 1.57035 0.00019 0.00000 -0.00711 -0.00712 1.56323 A19 1.57977 0.00001 0.00000 -0.00782 -0.00779 1.57198 A20 1.91828 0.00001 0.00000 0.00031 0.00031 1.91859 A21 2.05066 0.00013 0.00000 -0.00741 -0.00743 2.04323 A22 1.72216 -0.00012 0.00000 0.00011 0.00014 1.72230 A23 1.99095 0.00008 0.00000 0.00231 0.00225 1.99320 A24 2.10823 -0.00019 0.00000 0.00184 0.00181 2.11004 A25 2.10401 0.00003 0.00000 0.00194 0.00191 2.10592 A26 1.91927 0.00000 0.00000 -0.00166 -0.00166 1.91761 A27 1.57839 0.00003 0.00000 -0.00623 -0.00622 1.57218 A28 1.56803 0.00012 0.00000 -0.00461 -0.00461 1.56342 A29 1.72221 -0.00014 0.00000 -0.00135 -0.00134 1.72087 A30 2.04957 0.00015 0.00000 -0.00652 -0.00652 2.04304 A31 1.28576 0.00011 0.00000 -0.00400 -0.00399 1.28177 A32 2.10433 0.00002 0.00000 0.00177 0.00173 2.10606 A33 2.10848 -0.00011 0.00000 0.00192 0.00190 2.11038 A34 1.99148 0.00003 0.00000 0.00153 0.00149 1.99297 D1 -2.73127 0.00059 0.00000 -0.01040 -0.01039 -2.74166 D2 0.59636 0.00056 0.00000 -0.01416 -0.01416 0.58220 D3 -0.01389 -0.00005 0.00000 0.00117 0.00117 -0.01272 D4 -2.96944 -0.00008 0.00000 -0.00260 -0.00260 -2.97204 D5 1.91740 -0.00016 0.00000 0.00133 0.00133 1.91873 D6 -1.03815 -0.00019 0.00000 -0.00243 -0.00244 -1.04059 D7 3.08731 0.00005 0.00000 0.00086 0.00086 3.08817 D8 0.94146 0.00002 0.00000 0.00207 0.00207 0.94353 D9 -1.05001 -0.00002 0.00000 0.00058 0.00057 -1.04944 D10 0.90983 0.00010 0.00000 -0.00101 -0.00101 0.90882 D11 -1.23601 0.00007 0.00000 0.00019 0.00020 -1.23582 D12 3.05570 0.00003 0.00000 -0.00130 -0.00130 3.05440 D13 2.95763 0.00004 0.00000 0.00632 0.00632 2.96394 D14 -0.00059 0.00001 0.00000 0.00190 0.00190 0.00131 D15 -0.00103 0.00001 0.00000 0.00239 0.00240 0.00136 D16 -2.95925 -0.00002 0.00000 -0.00202 -0.00202 -2.96126 D17 -0.59867 -0.00041 0.00000 0.01609 0.01609 -0.58258 D18 2.97052 0.00001 0.00000 0.00199 0.00199 2.97251 D19 1.04049 0.00009 0.00000 -0.00143 -0.00142 1.03907 D20 2.72940 -0.00044 0.00000 0.01182 0.01182 2.74122 D21 0.01541 -0.00001 0.00000 -0.00228 -0.00228 0.01313 D22 -1.91462 0.00007 0.00000 -0.00570 -0.00569 -1.92031 D23 2.15056 0.00021 0.00000 -0.00934 -0.00933 2.14123 D24 -1.38915 -0.00017 0.00000 0.00403 0.00403 -1.38511 D25 -3.05448 0.00003 0.00000 0.00227 0.00227 -3.05221 D26 1.23774 -0.00005 0.00000 0.00006 0.00003 1.23778 D27 -0.90811 -0.00008 0.00000 0.00127 0.00126 -0.90685 D28 1.05193 0.00004 0.00000 -0.00086 -0.00085 1.05108 D29 -0.93904 -0.00004 0.00000 -0.00308 -0.00308 -0.94212 D30 -3.08489 -0.00008 0.00000 -0.00186 -0.00185 -3.08675 D31 2.15687 -0.00001 0.00000 -0.00214 -0.00211 2.15476 D32 -0.00124 -0.00002 0.00000 0.00021 0.00022 -0.00102 D33 -0.45866 -0.00006 0.00000 0.00083 0.00085 -0.45781 D34 1.79545 0.00003 0.00000 -0.00794 -0.00793 1.78752 D35 -1.78689 -0.00011 0.00000 0.00624 0.00626 -1.78063 D36 0.45648 0.00004 0.00000 0.00037 0.00034 0.45683 D37 -0.00094 0.00000 0.00000 0.00099 0.00098 0.00004 D38 2.25317 0.00009 0.00000 -0.00778 -0.00780 2.24537 D39 -1.32917 -0.00005 0.00000 0.00640 0.00638 -1.32278 D40 1.78655 0.00013 0.00000 -0.00767 -0.00768 1.77886 D41 1.32913 0.00009 0.00000 -0.00706 -0.00705 1.32208 D42 -2.69995 0.00018 0.00000 -0.01582 -0.01583 -2.71577 D43 0.00090 0.00004 0.00000 -0.00164 -0.00164 -0.00074 D44 -1.79883 -0.00005 0.00000 0.00891 0.00891 -1.78992 D45 -2.25625 -0.00009 0.00000 0.00953 0.00954 -2.24671 D46 -0.00214 0.00000 0.00000 0.00076 0.00076 -0.00138 D47 2.69870 -0.00014 0.00000 0.01494 0.01495 2.71365 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.015776 0.001800 NO RMS Displacement 0.004154 0.001200 NO Predicted change in Energy= 7.952273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404897 -1.406305 0.505135 2 1 0 -0.092988 -1.040277 1.478356 3 1 0 -0.303211 -2.478008 0.396970 4 6 0 -1.268660 -0.690657 -0.297593 5 1 0 -1.853355 -1.200380 -1.062999 6 6 0 -1.252270 0.720381 -0.296988 7 1 0 -1.825958 1.244312 -1.061102 8 6 0 -0.370971 1.415001 0.505291 9 1 0 -0.066517 1.041278 1.477951 10 1 0 -0.244985 2.484265 0.398045 11 6 0 1.464421 0.673688 -0.238955 12 1 0 1.989651 1.222926 0.532513 13 1 0 1.317590 1.228826 -1.157650 14 6 0 1.448424 -0.707639 -0.240353 15 1 0 1.287551 -1.257462 -1.159833 16 1 0 1.961203 -1.270729 0.529392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085551 0.000000 3 H 1.081936 1.811259 0.000000 4 C 1.379353 2.158341 2.146890 0.000000 5 H 2.144640 3.095644 2.483302 1.089739 0.000000 6 C 2.425745 2.756029 3.407636 1.411133 2.153462 7 H 3.390913 3.830324 4.277897 2.153516 2.444846 8 C 2.821510 2.655658 3.895105 2.425750 3.390754 9 H 2.655473 2.081724 3.689162 2.756321 3.830698 10 H 3.895327 3.689522 4.962614 3.407632 4.277629 11 C 2.893854 2.883116 3.669074 3.055259 3.898566 12 H 3.556327 3.217777 4.355743 3.868781 4.815263 13 H 3.560300 3.753277 4.334104 3.333587 3.995609 14 C 2.116290 2.332500 2.570721 2.717740 3.438209 15 H 2.378792 2.985481 2.538482 2.756618 3.142916 16 H 2.370105 2.274498 2.569558 3.384141 4.134188 6 7 8 9 10 6 C 0.000000 7 H 1.089721 0.000000 8 C 1.379433 2.144693 0.000000 9 H 2.158562 3.095746 1.085554 0.000000 10 H 2.146854 2.483157 1.081989 1.811148 0.000000 11 C 2.717712 3.439206 2.114737 2.329520 2.570219 12 H 3.383885 4.135087 2.368580 2.270391 2.569563 13 H 2.757433 3.145069 2.377241 2.982838 2.537312 14 C 3.055519 3.899400 2.893404 2.882070 3.669255 15 H 3.332725 3.995318 3.558847 3.751748 4.333148 16 H 3.869604 4.816399 3.557072 3.218197 4.357120 11 12 13 14 15 11 C 0.000000 12 H 1.082909 0.000000 13 H 1.083392 1.818888 0.000000 14 C 1.381421 2.148797 2.146730 0.000000 15 H 2.146774 3.083716 2.486471 1.083342 0.000000 16 H 2.148931 2.493819 3.083525 1.082830 1.818644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382138 -1.410336 0.509562 2 1 0 -0.064481 -1.040757 1.479577 3 1 0 -0.270264 -2.480942 0.400606 4 6 0 -1.261279 -0.704048 -0.284719 5 1 0 -1.848126 -1.220118 -1.044200 6 6 0 -1.259722 0.707085 -0.284551 7 1 0 -1.846420 1.224727 -1.043052 8 6 0 -0.377881 1.411171 0.508831 9 1 0 -0.059905 1.040961 1.478503 10 1 0 -0.264211 2.481668 0.400134 11 6 0 1.457752 0.688971 -0.253399 12 1 0 1.984785 1.243931 0.512726 13 1 0 1.296009 1.242260 -1.170704 14 6 0 1.456266 -0.692449 -0.254368 15 1 0 1.292094 -1.244208 -1.172103 16 1 0 1.982530 -1.249886 0.510375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989432 3.8649372 2.4543638 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 144.0405245078 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:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000167 0.000583 -0.005950 Ang= 0.69 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) = 0.112860521708 A.U. after 14 cycles NFock= 13 Conv=0.13D-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 -0.000194648 -0.000108600 0.000163674 2 1 -0.000000097 -0.000001986 -0.000003698 3 1 0.000029955 0.000017273 -0.000010329 4 6 -0.000029310 -0.000285800 -0.000064204 5 1 -0.000013274 -0.000010994 0.000006728 6 6 0.000013095 0.000291751 -0.000054509 7 1 0.000008377 0.000009483 -0.000010173 8 6 -0.000282283 0.000113690 0.000216084 9 1 -0.000086117 0.000000196 0.000051281 10 1 0.000045999 -0.000031418 -0.000026749 11 6 0.000399260 -0.000083134 -0.000186720 12 1 -0.000011170 -0.000005074 -0.000036290 13 1 -0.000058612 -0.000004170 0.000040243 14 6 0.000311728 0.000089784 -0.000131113 15 1 -0.000064173 0.000005248 0.000032298 16 1 -0.000068730 0.000003751 0.000013477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399260 RMS 0.000124729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299221 RMS 0.000047476 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 --- -0.07984 0.00174 0.00828 0.00935 0.01026 Eigenvalues --- 0.01311 0.01452 0.01543 0.01709 0.01877 Eigenvalues --- 0.02113 0.02432 0.02650 0.02898 0.03346 Eigenvalues --- 0.03457 0.04113 0.04286 0.04728 0.05454 Eigenvalues --- 0.05852 0.06230 0.06635 0.08060 0.09216 Eigenvalues --- 0.10752 0.10968 0.12156 0.21752 0.22623 Eigenvalues --- 0.24995 0.26078 0.26440 0.27069 0.27224 Eigenvalues --- 0.27309 0.27687 0.27907 0.39621 0.60124 Eigenvalues --- 0.61540 0.67739 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54049 -0.50078 0.22567 0.21086 -0.19730 A17 D20 D42 D47 R7 1 -0.18515 -0.18395 0.15822 -0.14820 -0.14071 RFO step: Lambda0=1.286441254D-06 Lambda=-1.80823369D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098248 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 -0.00001 0.00000 0.00001 0.00001 2.05141 R2 2.04456 -0.00001 0.00000 -0.00006 -0.00006 2.04450 R3 2.60660 0.00005 0.00000 0.00074 0.00074 2.60734 R4 3.99921 0.00019 0.00000 -0.00242 -0.00242 3.99679 R5 4.40779 0.00005 0.00000 0.00022 0.00022 4.40801 R6 2.05931 0.00001 0.00000 -0.00014 -0.00014 2.05917 R7 2.66666 0.00030 0.00000 0.00006 0.00006 2.66672 R8 2.05927 0.00001 0.00000 -0.00012 -0.00012 2.05916 R9 2.60675 0.00003 0.00000 0.00067 0.00067 2.60742 R10 2.05140 -0.00001 0.00000 0.00002 0.00002 2.05142 R11 2.04466 -0.00002 0.00000 -0.00013 -0.00013 2.04454 R12 3.99627 0.00021 0.00000 -0.00068 -0.00068 3.99559 R13 4.40215 0.00011 0.00000 0.00466 0.00466 4.40681 R14 4.29042 0.00006 0.00000 0.00653 0.00653 4.29695 R15 2.04640 -0.00005 0.00000 -0.00018 -0.00018 2.04622 R16 2.04731 -0.00003 0.00000 -0.00011 -0.00011 2.04721 R17 2.61051 -0.00001 0.00000 0.00067 0.00067 2.61118 R18 2.04722 -0.00002 0.00000 -0.00004 -0.00004 2.04718 R19 2.04625 -0.00002 0.00000 -0.00008 -0.00008 2.04617 A1 1.97862 0.00001 0.00000 0.00002 0.00002 1.97865 A2 2.12554 0.00001 0.00000 -0.00032 -0.00032 2.12522 A3 2.11133 0.00000 0.00000 -0.00007 -0.00007 2.11126 A4 1.78185 -0.00001 0.00000 -0.00053 -0.00053 1.78132 A5 1.74377 0.00002 0.00000 0.00023 0.00023 1.74399 A6 2.09678 0.00001 0.00000 0.00015 0.00015 2.09693 A7 2.10746 -0.00004 0.00000 -0.00066 -0.00067 2.10679 A8 2.06491 0.00003 0.00000 0.00051 0.00051 2.06542 A9 2.06502 0.00002 0.00000 0.00041 0.00041 2.06543 A10 2.10737 -0.00002 0.00000 -0.00055 -0.00055 2.10681 A11 2.09677 0.00000 0.00000 0.00012 0.00012 2.09690 A12 2.12579 0.00002 0.00000 -0.00053 -0.00053 2.12526 A13 2.11108 -0.00001 0.00000 0.00011 0.00011 2.11119 A14 1.74496 0.00001 0.00000 -0.00067 -0.00067 1.74429 A15 1.97836 0.00001 0.00000 0.00027 0.00027 1.97863 A16 1.78286 -0.00003 0.00000 -0.00164 -0.00164 1.78123 A17 1.42360 0.00003 0.00000 -0.00309 -0.00309 1.42051 A18 1.56323 -0.00002 0.00000 0.00027 0.00027 1.56350 A19 1.57198 -0.00001 0.00000 0.00017 0.00017 1.57215 A20 1.91859 0.00000 0.00000 -0.00060 -0.00060 1.91799 A21 2.04323 -0.00003 0.00000 -0.00007 -0.00007 2.04316 A22 1.72230 0.00000 0.00000 -0.00106 -0.00106 1.72124 A23 1.99320 0.00000 0.00000 0.00023 0.00023 1.99342 A24 2.11004 0.00000 0.00000 0.00003 0.00003 2.11008 A25 2.10592 0.00001 0.00000 -0.00016 -0.00016 2.10576 A26 1.91761 0.00002 0.00000 0.00019 0.00019 1.91779 A27 1.57218 -0.00002 0.00000 -0.00027 -0.00027 1.57191 A28 1.56342 -0.00003 0.00000 0.00018 0.00018 1.56360 A29 1.72087 0.00002 0.00000 0.00003 0.00003 1.72090 A30 2.04304 -0.00003 0.00000 -0.00019 -0.00019 2.04286 A31 1.28177 -0.00002 0.00000 0.00026 0.00026 1.28203 A32 2.10606 0.00001 0.00000 -0.00026 -0.00026 2.10581 A33 2.11038 0.00000 0.00000 -0.00017 -0.00017 2.11021 A34 1.99297 0.00000 0.00000 0.00041 0.00041 1.99338 D1 -2.74166 -0.00004 0.00000 0.00164 0.00164 -2.74002 D2 0.58220 -0.00004 0.00000 0.00164 0.00164 0.58385 D3 -0.01272 0.00002 0.00000 0.00058 0.00058 -0.01214 D4 -2.97204 0.00002 0.00000 0.00058 0.00058 -2.97146 D5 1.91873 0.00002 0.00000 0.00005 0.00005 1.91878 D6 -1.04059 0.00002 0.00000 0.00005 0.00005 -1.04054 D7 3.08817 0.00002 0.00000 0.00004 0.00004 3.08821 D8 0.94353 0.00001 0.00000 0.00039 0.00039 0.94392 D9 -1.04944 0.00001 0.00000 -0.00002 -0.00002 -1.04946 D10 0.90882 0.00002 0.00000 0.00022 0.00022 0.90905 D11 -1.23582 0.00001 0.00000 0.00058 0.00058 -1.23524 D12 3.05440 0.00001 0.00000 0.00016 0.00016 3.05456 D13 2.96394 -0.00001 0.00000 -0.00136 -0.00136 2.96258 D14 0.00131 -0.00001 0.00000 -0.00129 -0.00129 0.00002 D15 0.00136 -0.00001 0.00000 -0.00133 -0.00133 0.00003 D16 -2.96126 -0.00001 0.00000 -0.00126 -0.00126 -2.96252 D17 -0.58258 0.00003 0.00000 -0.00123 -0.00123 -0.58382 D18 2.97251 -0.00003 0.00000 -0.00084 -0.00084 2.97167 D19 1.03907 0.00000 0.00000 0.00161 0.00161 1.04068 D20 2.74122 0.00003 0.00000 -0.00118 -0.00118 2.74003 D21 0.01313 -0.00003 0.00000 -0.00080 -0.00080 0.01233 D22 -1.92031 0.00000 0.00000 0.00166 0.00166 -1.91866 D23 2.14123 -0.00002 0.00000 0.00101 0.00101 2.14224 D24 -1.38511 0.00003 0.00000 0.00063 0.00063 -1.38448 D25 -3.05221 -0.00002 0.00000 -0.00170 -0.00170 -3.05391 D26 1.23778 -0.00001 0.00000 -0.00192 -0.00192 1.23585 D27 -0.90685 -0.00002 0.00000 -0.00168 -0.00168 -0.90853 D28 1.05108 0.00000 0.00000 -0.00096 -0.00096 1.05012 D29 -0.94212 0.00000 0.00000 -0.00119 -0.00119 -0.94331 D30 -3.08675 -0.00001 0.00000 -0.00095 -0.00095 -3.08769 D31 2.15476 -0.00001 0.00000 -0.00148 -0.00148 2.15328 D32 -0.00102 0.00000 0.00000 0.00072 0.00072 -0.00030 D33 -0.45781 0.00001 0.00000 0.00077 0.00077 -0.45704 D34 1.78752 -0.00001 0.00000 0.00038 0.00038 1.78790 D35 -1.78063 0.00003 0.00000 0.00044 0.00044 -1.78019 D36 0.45683 -0.00002 0.00000 -0.00013 -0.00013 0.45670 D37 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D38 2.24537 -0.00003 0.00000 -0.00047 -0.00047 2.24490 D39 -1.32278 0.00001 0.00000 -0.00041 -0.00041 -1.32319 D40 1.77886 -0.00003 0.00000 0.00066 0.00066 1.77953 D41 1.32208 -0.00001 0.00000 0.00071 0.00071 1.32278 D42 -2.71577 -0.00004 0.00000 0.00032 0.00032 -2.71545 D43 -0.00074 0.00000 0.00000 0.00038 0.00038 -0.00036 D44 -1.78992 0.00001 0.00000 0.00100 0.00100 -1.78892 D45 -2.24671 0.00002 0.00000 0.00105 0.00105 -2.24566 D46 -0.00138 0.00000 0.00000 0.00066 0.00066 -0.00072 D47 2.71365 0.00004 0.00000 0.00072 0.00072 2.71438 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004206 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-2.608958D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404180 -1.405853 0.505151 2 1 0 -0.093499 -1.039649 1.478706 3 1 0 -0.301906 -2.477480 0.397116 4 6 0 -1.268568 -0.690644 -0.297972 5 1 0 -1.853347 -1.200745 -1.062957 6 6 0 -1.251848 0.720422 -0.297477 7 1 0 -1.824388 1.244784 -1.062070 8 6 0 -0.370726 1.414429 0.506135 9 1 0 -0.068743 1.040314 1.479426 10 1 0 -0.243300 2.483455 0.398897 11 6 0 1.464054 0.673953 -0.239429 12 1 0 1.989899 1.223387 0.531346 13 1 0 1.316246 1.228611 -1.158192 14 6 0 1.447888 -0.707728 -0.240321 15 1 0 1.286504 -1.257615 -1.159647 16 1 0 1.960943 -1.270423 0.529468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081904 1.811251 0.000000 4 C 1.379746 2.158513 2.147176 0.000000 5 H 2.145021 3.095653 2.483713 1.089665 0.000000 6 C 2.425654 2.755802 3.407554 1.411165 2.153751 7 H 3.391024 3.830163 4.278133 2.153755 2.445701 8 C 2.820480 2.654288 3.894043 2.425704 3.391069 9 H 2.654329 2.080110 3.687904 2.755892 3.830257 10 H 3.894084 3.687911 4.961282 3.407596 4.278154 11 C 2.893146 2.883469 3.668152 3.054960 3.898441 12 H 3.556009 3.218597 4.355090 3.868965 4.815470 13 H 3.559069 3.753080 4.332725 3.332384 3.994641 14 C 2.115009 2.332616 2.569071 2.717122 3.437725 15 H 2.377381 2.985435 2.536657 2.755419 3.141854 16 H 2.369123 2.274872 2.568072 3.383866 4.133943 6 7 8 9 10 6 C 0.000000 7 H 1.089660 0.000000 8 C 1.379788 2.145036 0.000000 9 H 2.158576 3.095690 1.085564 0.000000 10 H 2.147183 2.483661 1.081922 1.811262 0.000000 11 C 2.716920 3.437504 2.114377 2.331984 2.568427 12 H 3.383614 4.133789 2.368476 2.273846 2.567584 13 H 2.755757 3.142146 2.377054 2.985075 2.536010 14 C 3.054744 3.898123 2.892768 2.883288 3.667747 15 H 3.331546 3.993641 3.558238 3.752582 4.331855 16 H 3.869022 4.815391 3.556073 3.218936 4.355151 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083336 1.818893 0.000000 14 C 1.381776 2.149058 2.146910 0.000000 15 H 2.146923 3.083762 2.486404 1.083319 0.000000 16 H 2.149116 2.493979 3.083666 1.082786 1.818830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381943 -1.409725 0.509730 2 1 0 -0.065360 -1.040021 1.480056 3 1 0 -0.269842 -2.480295 0.400969 4 6 0 -1.261497 -0.703645 -0.284962 5 1 0 -1.848614 -1.219952 -1.043968 6 6 0 -1.259139 0.707518 -0.285006 7 1 0 -1.844547 1.225745 -1.044017 8 6 0 -0.377196 1.410751 0.509635 9 1 0 -0.061776 1.040085 1.479978 10 1 0 -0.261731 2.480980 0.400853 11 6 0 1.457538 0.688715 -0.253912 12 1 0 1.985385 1.243755 0.511459 13 1 0 1.294980 1.241503 -1.171308 14 6 0 1.455432 -0.693060 -0.254276 15 1 0 1.290538 -1.244897 -1.171809 16 1 0 1.981803 -1.250221 0.510530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992875 3.8661827 2.4556205 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 144.0479491249 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:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000029 0.000157 Ang= 0.02 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) = 0.112860270163 A.U. after 10 cycles NFock= 9 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 -0.000033855 0.000009908 -0.000002756 2 1 -0.000012995 -0.000006577 0.000007264 3 1 -0.000008157 -0.000002968 -0.000002039 4 6 0.000028338 0.000013362 0.000010588 5 1 -0.000001812 -0.000002346 0.000004197 6 6 0.000029161 -0.000000054 0.000027182 7 1 -0.000002963 0.000002471 0.000004758 8 6 -0.000051970 -0.000014466 -0.000018762 9 1 -0.000035606 0.000007563 0.000018940 10 1 -0.000013296 0.000001752 0.000000750 11 6 0.000024384 -0.000070907 -0.000008273 12 1 0.000037802 -0.000003404 -0.000025247 13 1 0.000008437 -0.000003100 0.000002579 14 6 0.000001818 0.000063322 -0.000007787 15 1 0.000019057 0.000002837 -0.000003255 16 1 0.000011656 0.000002608 -0.000008140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070907 RMS 0.000021404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058307 RMS 0.000010881 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 --- -0.07803 0.00156 0.00798 0.00881 0.01024 Eigenvalues --- 0.01320 0.01412 0.01561 0.01665 0.01876 Eigenvalues --- 0.02112 0.02437 0.02645 0.02890 0.03357 Eigenvalues --- 0.03447 0.04132 0.04291 0.04712 0.05452 Eigenvalues --- 0.05854 0.06229 0.06610 0.08049 0.09168 Eigenvalues --- 0.10746 0.10967 0.12155 0.21750 0.22621 Eigenvalues --- 0.24994 0.26078 0.26441 0.27069 0.27223 Eigenvalues --- 0.27311 0.27687 0.27908 0.39780 0.60125 Eigenvalues --- 0.61542 0.67990 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.53568 -0.50568 0.22142 0.20500 -0.19763 D20 A17 D42 D47 R7 1 -0.18189 -0.17944 0.16274 -0.15527 -0.14032 RFO step: Lambda0=1.752460586D-08 Lambda=-1.46362173D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034547 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 -0.00001 0.00000 -0.00001 -0.00001 2.05140 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R3 2.60734 -0.00003 0.00000 0.00006 0.00006 2.60741 R4 3.99679 0.00002 0.00000 -0.00046 -0.00046 3.99633 R5 4.40801 0.00002 0.00000 0.00024 0.00024 4.40824 R6 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.66672 -0.00002 0.00000 -0.00013 -0.00013 2.66659 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R9 2.60742 -0.00005 0.00000 -0.00001 -0.00001 2.60741 R10 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R11 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R12 3.99559 0.00004 0.00000 0.00067 0.00067 3.99626 R13 4.40681 0.00002 0.00000 0.00092 0.00092 4.40773 R14 4.29695 0.00003 0.00000 0.00195 0.00195 4.29890 R15 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04618 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61118 -0.00006 0.00000 -0.00001 -0.00001 2.61117 R18 2.04718 0.00000 0.00000 0.00002 0.00002 2.04719 R19 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 A1 1.97865 0.00000 0.00000 -0.00002 -0.00002 1.97863 A2 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A3 2.11126 0.00000 0.00000 -0.00011 -0.00011 2.11115 A4 1.78132 0.00000 0.00000 -0.00002 -0.00002 1.78130 A5 1.74399 0.00000 0.00000 0.00006 0.00006 1.74406 A6 2.09693 0.00000 0.00000 -0.00008 -0.00008 2.09685 A7 2.10679 0.00000 0.00000 0.00006 0.00006 2.10685 A8 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A9 2.06543 0.00000 0.00000 0.00003 0.00003 2.06547 A10 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A11 2.09690 0.00000 0.00000 -0.00003 -0.00003 2.09686 A12 2.12526 0.00000 0.00000 -0.00002 -0.00002 2.12524 A13 2.11119 -0.00001 0.00000 -0.00002 -0.00002 2.11117 A14 1.74429 0.00000 0.00000 -0.00026 -0.00026 1.74403 A15 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97860 A16 1.78123 0.00001 0.00000 0.00027 0.00027 1.78150 A17 1.42051 0.00001 0.00000 -0.00035 -0.00035 1.42016 A18 1.56350 0.00001 0.00000 0.00026 0.00026 1.56377 A19 1.57215 0.00000 0.00000 -0.00009 -0.00009 1.57205 A20 1.91799 0.00000 0.00000 -0.00007 -0.00007 1.91792 A21 2.04316 0.00000 0.00000 -0.00013 -0.00013 2.04303 A22 1.72124 0.00000 0.00000 -0.00022 -0.00022 1.72102 A23 1.99342 0.00000 0.00000 -0.00008 -0.00008 1.99334 A24 2.11008 0.00000 0.00000 0.00009 0.00009 2.11016 A25 2.10576 0.00000 0.00000 -0.00005 -0.00005 2.10572 A26 1.91779 0.00000 0.00000 0.00007 0.00007 1.91786 A27 1.57191 0.00001 0.00000 0.00002 0.00002 1.57193 A28 1.56360 0.00000 0.00000 0.00043 0.00043 1.56403 A29 1.72090 0.00000 0.00000 0.00028 0.00028 1.72118 A30 2.04286 0.00000 0.00000 -0.00005 -0.00005 2.04281 A31 1.28203 0.00000 0.00000 0.00025 0.00025 1.28229 A32 2.10581 -0.00001 0.00000 -0.00007 -0.00007 2.10573 A33 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11014 A34 1.99338 0.00000 0.00000 -0.00006 -0.00006 1.99332 D1 -2.74002 0.00000 0.00000 0.00031 0.00031 -2.73971 D2 0.58385 0.00000 0.00000 0.00025 0.00025 0.58409 D3 -0.01214 0.00000 0.00000 -0.00012 -0.00012 -0.01226 D4 -2.97146 -0.00001 0.00000 -0.00018 -0.00018 -2.97164 D5 1.91878 0.00000 0.00000 -0.00015 -0.00015 1.91863 D6 -1.04054 0.00000 0.00000 -0.00021 -0.00021 -1.04075 D7 3.08821 -0.00001 0.00000 -0.00056 -0.00056 3.08765 D8 0.94392 0.00000 0.00000 -0.00051 -0.00051 0.94341 D9 -1.04946 0.00000 0.00000 -0.00045 -0.00045 -1.04991 D10 0.90905 -0.00001 0.00000 -0.00046 -0.00046 0.90859 D11 -1.23524 0.00000 0.00000 -0.00040 -0.00040 -1.23564 D12 3.05456 0.00000 0.00000 -0.00034 -0.00034 3.05422 D13 2.96258 0.00000 0.00000 0.00022 0.00022 2.96280 D14 0.00002 0.00000 0.00000 0.00016 0.00016 0.00018 D15 0.00003 0.00000 0.00000 0.00017 0.00017 0.00021 D16 -2.96252 0.00000 0.00000 0.00011 0.00011 -2.96241 D17 -0.58382 0.00000 0.00000 -0.00013 -0.00013 -0.58395 D18 2.97167 0.00000 0.00000 0.00005 0.00005 2.97172 D19 1.04068 0.00000 0.00000 -0.00009 -0.00009 1.04059 D20 2.74003 0.00000 0.00000 -0.00020 -0.00020 2.73983 D21 0.01233 0.00000 0.00000 -0.00002 -0.00002 0.01232 D22 -1.91866 -0.00001 0.00000 -0.00016 -0.00016 -1.91881 D23 2.14224 0.00000 0.00000 -0.00016 -0.00016 2.14208 D24 -1.38448 -0.00001 0.00000 -0.00033 -0.00033 -1.38481 D25 -3.05391 0.00000 0.00000 -0.00068 -0.00068 -3.05459 D26 1.23585 0.00000 0.00000 -0.00060 -0.00060 1.23525 D27 -0.90853 0.00000 0.00000 -0.00049 -0.00049 -0.90903 D28 1.05012 0.00000 0.00000 -0.00066 -0.00066 1.04946 D29 -0.94331 0.00000 0.00000 -0.00058 -0.00058 -0.94389 D30 -3.08769 0.00000 0.00000 -0.00047 -0.00047 -3.08816 D31 2.15328 0.00000 0.00000 -0.00052 -0.00052 2.15276 D32 -0.00030 0.00000 0.00000 0.00058 0.00058 0.00027 D33 -0.45704 0.00000 0.00000 0.00048 0.00048 -0.45656 D34 1.78790 0.00000 0.00000 0.00061 0.00061 1.78851 D35 -1.78019 -0.00001 0.00000 0.00002 0.00002 -1.78017 D36 0.45670 0.00000 0.00000 0.00037 0.00037 0.45706 D37 -0.00004 0.00000 0.00000 0.00027 0.00027 0.00023 D38 2.24490 0.00000 0.00000 0.00040 0.00040 2.24531 D39 -1.32319 -0.00001 0.00000 -0.00018 -0.00018 -1.32337 D40 1.77953 0.00001 0.00000 0.00090 0.00090 1.78043 D41 1.32278 0.00001 0.00000 0.00081 0.00081 1.32359 D42 -2.71545 0.00001 0.00000 0.00094 0.00094 -2.71451 D43 -0.00036 0.00000 0.00000 0.00035 0.00035 -0.00001 D44 -1.78892 0.00000 0.00000 0.00076 0.00076 -1.78816 D45 -2.24566 0.00000 0.00000 0.00067 0.00067 -2.24499 D46 -0.00072 0.00000 0.00000 0.00080 0.00080 0.00008 D47 2.71438 -0.00001 0.00000 0.00021 0.00021 2.71459 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-6.441894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.115 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1144 -DE/DX = 0.0 ! ! R13 R(9,11) 2.332 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2738 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3681 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7663 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9665 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.062 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9235 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.145 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7104 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3397 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3405 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7116 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1432 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7682 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.962 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9407 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3672 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0568 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3892 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5822 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0773 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8928 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0644 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6198 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2147 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8986 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8815 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0637 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5879 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6003 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0472 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4551 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6538 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9063 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2122 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9914 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4519 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6956 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2523 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9379 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6187 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.9414 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0829 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1294 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0845 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.774 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 175.0136 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7432 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0014 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0019 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7399 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4502 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.264 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6266 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9924 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7066 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9308 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7414 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.325 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -174.976 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.8092 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.0551 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1672 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0476 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9119 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3739 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0174 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1867 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4392 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9974 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.1668 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0025 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.6234 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8132 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 101.9593 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.79 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5841 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0207 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4977 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.667 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0411 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404180 -1.405853 0.505151 2 1 0 -0.093499 -1.039649 1.478706 3 1 0 -0.301906 -2.477480 0.397116 4 6 0 -1.268568 -0.690644 -0.297972 5 1 0 -1.853347 -1.200745 -1.062957 6 6 0 -1.251848 0.720422 -0.297477 7 1 0 -1.824388 1.244784 -1.062070 8 6 0 -0.370726 1.414429 0.506135 9 1 0 -0.068743 1.040314 1.479426 10 1 0 -0.243300 2.483455 0.398897 11 6 0 1.464054 0.673953 -0.239429 12 1 0 1.989899 1.223387 0.531346 13 1 0 1.316246 1.228611 -1.158192 14 6 0 1.447888 -0.707728 -0.240321 15 1 0 1.286504 -1.257615 -1.159647 16 1 0 1.960943 -1.270423 0.529468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081904 1.811251 0.000000 4 C 1.379746 2.158513 2.147176 0.000000 5 H 2.145021 3.095653 2.483713 1.089665 0.000000 6 C 2.425654 2.755802 3.407554 1.411165 2.153751 7 H 3.391024 3.830163 4.278133 2.153755 2.445701 8 C 2.820480 2.654288 3.894043 2.425704 3.391069 9 H 2.654329 2.080110 3.687904 2.755892 3.830257 10 H 3.894084 3.687911 4.961282 3.407596 4.278154 11 C 2.893146 2.883469 3.668152 3.054960 3.898441 12 H 3.556009 3.218597 4.355090 3.868965 4.815470 13 H 3.559069 3.753080 4.332725 3.332384 3.994641 14 C 2.115009 2.332616 2.569071 2.717122 3.437725 15 H 2.377381 2.985435 2.536657 2.755419 3.141854 16 H 2.369123 2.274872 2.568072 3.383866 4.133943 6 7 8 9 10 6 C 0.000000 7 H 1.089660 0.000000 8 C 1.379788 2.145036 0.000000 9 H 2.158576 3.095690 1.085564 0.000000 10 H 2.147183 2.483661 1.081922 1.811262 0.000000 11 C 2.716920 3.437504 2.114377 2.331984 2.568427 12 H 3.383614 4.133789 2.368476 2.273846 2.567584 13 H 2.755757 3.142146 2.377054 2.985075 2.536010 14 C 3.054744 3.898123 2.892768 2.883288 3.667747 15 H 3.331546 3.993641 3.558238 3.752582 4.331855 16 H 3.869022 4.815391 3.556073 3.218936 4.355151 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083336 1.818893 0.000000 14 C 1.381776 2.149058 2.146910 0.000000 15 H 2.146923 3.083762 2.486404 1.083319 0.000000 16 H 2.149116 2.493979 3.083666 1.082786 1.818830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381943 -1.409725 0.509730 2 1 0 -0.065360 -1.040021 1.480056 3 1 0 -0.269842 -2.480295 0.400969 4 6 0 -1.261497 -0.703645 -0.284962 5 1 0 -1.848614 -1.219952 -1.043968 6 6 0 -1.259139 0.707518 -0.285006 7 1 0 -1.844547 1.225745 -1.044017 8 6 0 -0.377196 1.410751 0.509635 9 1 0 -0.061776 1.040085 1.479978 10 1 0 -0.261731 2.480980 0.400853 11 6 0 1.457538 0.688715 -0.253912 12 1 0 1.985385 1.243755 0.511459 13 1 0 1.294980 1.241503 -1.171308 14 6 0 1.455432 -0.693060 -0.254276 15 1 0 1.290538 -1.244897 -1.171809 16 1 0 1.981803 -1.250221 0.510530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992875 3.8661827 2.4556205 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268521 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153846 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153930 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268439 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865333 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856125 0.000000 0.000000 0.000000 14 C 0.000000 4.280371 0.000000 0.000000 15 H 0.000000 0.000000 0.856132 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268521 2 H 0.149214 3 H 0.134673 4 C -0.153846 5 H 0.137503 6 C -0.153930 7 H 0.137508 8 C -0.268439 9 H 0.149215 10 H 0.134667 11 C -0.280329 12 H 0.137454 13 H 0.143875 14 C -0.280371 15 H 0.143868 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015366 4 C -0.016343 6 C -0.016423 8 C 0.015444 11 C 0.000999 14 C 0.000957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1479 Tot= 0.5518 N-N= 1.440479491249D+02 E-N=-2.461457246865D+02 KE=-2.102705195602D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C6H10|AP6715|22-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.4041799933,-1.4058526378,0.505 1509495|H,-0.0934987777,-1.0396485173,1.4787060453|H,-0.3019063293,-2. 4774799078,0.3971157677|C,-1.2685684432,-0.6906440488,-0.2979724961|H, -1.8533468894,-1.2007452652,-1.0629571238|C,-1.2518484404,0.7204220863 ,-0.2974765062|H,-1.824387832,1.244783949,-1.0620695186|C,-0.370726057 3,1.4144287015,0.5061354106|H,-0.068742791,1.0403138814,1.4794256701|H ,-0.2432999602,2.4834554789,0.398897319|C,1.4640543709,0.6739533627,-0 .2394292804|H,1.9898985204,1.2233874181,0.5313455151|H,1.3162459554,1. 2286107046,-1.1581915567|C,1.4478883164,-0.7077280603,-0.240320811|H,1 .2865038785,-1.2576145417,-1.1596471133|H,1.9609434721,-1.2704226038,0 .5294677289||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=7.97 4e-009|RMSF=2.140e-005|Dipole=0.2085574,-0.0023158,0.0602695|PG=C01 [X (C6H10)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 11:08:01 2018. 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:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4041799933,-1.4058526378,0.5051509495 H,0,-0.0934987777,-1.0396485173,1.4787060453 H,0,-0.3019063293,-2.4774799078,0.3971157677 C,0,-1.2685684432,-0.6906440488,-0.2979724961 H,0,-1.8533468894,-1.2007452652,-1.0629571238 C,0,-1.2518484404,0.7204220863,-0.2974765062 H,0,-1.824387832,1.244783949,-1.0620695186 C,0,-0.3707260573,1.4144287015,0.5061354106 H,0,-0.068742791,1.0403138814,1.4794256701 H,0,-0.2432999602,2.4834554789,0.398897319 C,0,1.4640543709,0.6739533627,-0.2394292804 H,0,1.9898985204,1.2233874181,0.5313455151 H,0,1.3162459554,1.2286107046,-1.1581915567 C,0,1.4478883164,-0.7077280603,-0.240320811 H,0,1.2865038785,-1.2576145417,-1.1596471133 H,0,1.9609434721,-1.2704226038,0.5294677289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.115 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3326 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4112 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1144 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.332 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2738 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3681 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7663 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9665 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.062 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9235 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.145 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7104 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3397 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3405 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7116 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1432 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7682 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.962 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9407 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3672 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0568 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3892 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.5822 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.0773 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8928 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0644 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.6198 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2147 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.8986 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6513 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8815 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0637 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.5879 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6003 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0472 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4551 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6538 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9063 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2122 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9914 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4519 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.6956 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2523 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9379 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6187 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 176.9414 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.0829 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -60.1294 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.0845 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.774 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.0136 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.7432 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0014 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0019 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.7399 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -33.4502 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.264 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.6266 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 156.9924 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.7066 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.9308 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 122.7414 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -79.325 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -174.976 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.8092 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.0551 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 60.1672 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.0476 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -176.9119 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 123.3739 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0174 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.1867 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 102.4392 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -101.9974 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.1668 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0025 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 128.6234 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -75.8132 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 101.9593 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 75.79 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5841 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0207 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.4977 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -128.667 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0411 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5223 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 -0.404180 -1.405853 0.505151 2 1 0 -0.093499 -1.039649 1.478706 3 1 0 -0.301906 -2.477480 0.397116 4 6 0 -1.268568 -0.690644 -0.297972 5 1 0 -1.853347 -1.200745 -1.062957 6 6 0 -1.251848 0.720422 -0.297477 7 1 0 -1.824388 1.244784 -1.062070 8 6 0 -0.370726 1.414429 0.506135 9 1 0 -0.068743 1.040314 1.479426 10 1 0 -0.243300 2.483455 0.398897 11 6 0 1.464054 0.673953 -0.239429 12 1 0 1.989899 1.223387 0.531346 13 1 0 1.316246 1.228611 -1.158192 14 6 0 1.447888 -0.707728 -0.240321 15 1 0 1.286504 -1.257615 -1.159647 16 1 0 1.960943 -1.270423 0.529468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081904 1.811251 0.000000 4 C 1.379746 2.158513 2.147176 0.000000 5 H 2.145021 3.095653 2.483713 1.089665 0.000000 6 C 2.425654 2.755802 3.407554 1.411165 2.153751 7 H 3.391024 3.830163 4.278133 2.153755 2.445701 8 C 2.820480 2.654288 3.894043 2.425704 3.391069 9 H 2.654329 2.080110 3.687904 2.755892 3.830257 10 H 3.894084 3.687911 4.961282 3.407596 4.278154 11 C 2.893146 2.883469 3.668152 3.054960 3.898441 12 H 3.556009 3.218597 4.355090 3.868965 4.815470 13 H 3.559069 3.753080 4.332725 3.332384 3.994641 14 C 2.115009 2.332616 2.569071 2.717122 3.437725 15 H 2.377381 2.985435 2.536657 2.755419 3.141854 16 H 2.369123 2.274872 2.568072 3.383866 4.133943 6 7 8 9 10 6 C 0.000000 7 H 1.089660 0.000000 8 C 1.379788 2.145036 0.000000 9 H 2.158576 3.095690 1.085564 0.000000 10 H 2.147183 2.483661 1.081922 1.811262 0.000000 11 C 2.716920 3.437504 2.114377 2.331984 2.568427 12 H 3.383614 4.133789 2.368476 2.273846 2.567584 13 H 2.755757 3.142146 2.377054 2.985075 2.536010 14 C 3.054744 3.898123 2.892768 2.883288 3.667747 15 H 3.331546 3.993641 3.558238 3.752582 4.331855 16 H 3.869022 4.815391 3.556073 3.218936 4.355151 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083336 1.818893 0.000000 14 C 1.381776 2.149058 2.146910 0.000000 15 H 2.146923 3.083762 2.486404 1.083319 0.000000 16 H 2.149116 2.493979 3.083666 1.082786 1.818830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381943 -1.409725 0.509730 2 1 0 -0.065360 -1.040021 1.480056 3 1 0 -0.269842 -2.480295 0.400969 4 6 0 -1.261497 -0.703645 -0.284962 5 1 0 -1.848614 -1.219952 -1.043968 6 6 0 -1.259139 0.707518 -0.285006 7 1 0 -1.844547 1.225745 -1.044017 8 6 0 -0.377196 1.410751 0.509635 9 1 0 -0.061776 1.040085 1.479978 10 1 0 -0.261731 2.480980 0.400853 11 6 0 1.457538 0.688715 -0.253912 12 1 0 1.985385 1.243755 0.511459 13 1 0 1.294980 1.241503 -1.171308 14 6 0 1.455432 -0.693060 -0.254276 15 1 0 1.290538 -1.244897 -1.171809 16 1 0 1.981803 -1.250221 0.510530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992875 3.8661827 2.4556205 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 144.0479491249 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:\Year 3\Computational Lab\Exercise 1\Transition state method 2 unfrozen PM6.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) = 0.112860270163 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.26D-08 Max=4.99D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.12D-08 Max=1.42D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268521 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153846 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153930 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862492 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268439 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865333 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280329 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856125 0.000000 0.000000 0.000000 14 C 0.000000 4.280371 0.000000 0.000000 15 H 0.000000 0.000000 0.856132 0.000000 16 H 0.000000 0.000000 0.000000 0.862540 Mulliken charges: 1 1 C -0.268521 2 H 0.149214 3 H 0.134673 4 C -0.153846 5 H 0.137503 6 C -0.153930 7 H 0.137508 8 C -0.268439 9 H 0.149215 10 H 0.134667 11 C -0.280329 12 H 0.137454 13 H 0.143875 14 C -0.280371 15 H 0.143868 16 H 0.137460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015366 4 C -0.016343 6 C -0.016423 8 C 0.015444 11 C 0.000999 14 C 0.000957 APT charges: 1 1 C -0.219888 2 H 0.122237 3 H 0.154946 4 C -0.194228 5 H 0.154269 6 C -0.194486 7 H 0.154298 8 C -0.219711 9 H 0.122226 10 H 0.154968 11 C -0.303802 12 H 0.150692 13 H 0.135758 14 C -0.303801 15 H 0.135727 16 H 0.150719 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057295 4 C -0.039959 6 C -0.040188 8 C 0.057483 11 C -0.017352 14 C -0.017355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1479 Tot= 0.5518 N-N= 1.440479491249D+02 E-N=-2.461457246790D+02 KE=-2.102705195800D+01 Exact polarizability: 62.756 0.008 67.154 6.719 -0.013 33.556 Approx polarizability: 52.475 0.010 60.148 7.648 -0.013 24.970 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 --- -948.3152 -3.9302 -3.1137 -0.1044 -0.0059 0.9275 Low frequencies --- 6.2533 145.1466 200.6618 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5160931 4.8983534 3.6319956 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 -- -948.3152 145.1464 200.6617 Red. masses -- 6.8318 2.0453 4.7254 Frc consts -- 3.6198 0.0254 0.1121 IR Inten -- 15.7503 0.5774 2.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.14 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.30 -0.17 -0.30 -0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3318 355.0731 406.9140 Red. masses -- 2.6566 2.7483 2.0296 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4124 0.6346 1.2533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 16 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.6123 592.4328 662.0537 Red. masses -- 3.6324 2.3565 1.0869 Frc consts -- 0.4680 0.4873 0.2807 IR Inten -- 3.5638 3.2303 5.9820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9823 796.8577 863.1902 Red. masses -- 1.1618 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.8083 0.0025 9.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 0.25 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 16 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 898.0904 924.2373 927.1426 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8384 26.8088 0.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6998 973.5534 1035.6381 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4505 2.0738 0.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.07 0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.11 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8377 1092.3199 1092.7278 Red. masses -- 1.4823 1.2180 1.3258 Frc consts -- 0.9589 0.8563 0.9327 IR Inten -- 10.1574 106.8590 6.7370 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.07 -0.02 0.05 -0.05 -0.03 0.03 2 1 -0.15 0.31 -0.10 0.39 0.08 -0.14 0.24 0.12 -0.12 3 1 0.39 -0.05 0.28 0.31 0.04 -0.17 0.26 0.02 -0.06 4 6 0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 5 1 0.04 0.20 -0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 6 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 7 1 -0.04 0.20 0.06 0.00 0.07 0.01 0.00 0.06 0.03 8 6 -0.01 -0.10 0.04 -0.04 0.01 0.04 0.07 -0.04 -0.05 9 1 0.15 0.31 0.10 0.26 -0.02 -0.08 -0.39 0.14 0.17 10 1 -0.39 -0.05 -0.28 0.18 -0.03 -0.13 -0.37 0.04 0.13 11 6 -0.03 0.00 0.01 -0.03 0.01 0.02 0.09 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.25 -0.05 -0.13 -0.32 0.11 0.16 13 1 0.20 -0.04 -0.05 0.29 -0.08 -0.09 -0.42 0.03 0.09 14 6 0.03 0.00 -0.01 -0.06 -0.01 0.02 -0.07 -0.01 0.02 15 1 -0.20 -0.04 0.05 0.43 0.08 -0.12 0.26 -0.01 -0.04 16 1 -0.13 -0.02 0.08 0.35 0.09 -0.18 0.19 0.07 -0.10 22 23 24 A A A Frequencies -- 1132.4454 1176.4164 1247.8391 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3247 3.2339 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0611 1306.1332 1324.1708 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1897 0.3200 23.8579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 3 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2288 1388.6703 1443.9045 Red. masses -- 1.1035 2.1694 3.9003 Frc consts -- 1.1470 2.4648 4.7910 IR Inten -- 9.6881 15.5495 1.3736 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 3 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 -0.01 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.7909 1609.7100 2704.6797 Red. masses -- 8.9497 7.0480 1.0872 Frc consts -- 13.5968 10.7600 4.6859 IR Inten -- 1.6014 0.1672 0.7473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.14 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 3 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 4 6 0.14 -0.35 0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.14 0.35 0.13 0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.11 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.00 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6861 2711.7397 2735.8058 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4535 10.0050 86.9910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.16 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 10 1 -0.05 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 13 1 0.00 0.01 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.04 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0845 2758.4148 2762.5850 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8430 90.5700 28.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 3 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 0.02 0.04 0.07 0.21 0.36 -0.04 -0.13 -0.22 16 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7468 2771.6658 2774.1148 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.2917 24.7081 141.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 3 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 -0.03 0.26 0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.05 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.18 10 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 11 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 0.04 0.11 0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23488 466.80184 734.94305 X 0.99964 0.00067 0.02687 Y -0.00067 1.00000 -0.00004 Z -0.02687 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39929 3.86618 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.2 (Joules/Mol) 81.09445 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.71 391.82 510.87 585.46 (Kelvin) 672.79 852.38 952.55 1025.82 1146.50 1241.94 1292.15 1329.77 1333.95 1373.60 1400.72 1490.05 1507.60 1571.60 1572.19 1629.33 1692.60 1795.36 1867.62 1879.23 1905.18 1911.02 1997.98 2077.45 2310.37 2316.01 3891.43 3897.19 3901.58 3936.21 3959.63 3968.74 3974.74 3976.41 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242093 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 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 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128736D-45 -45.890301 -105.666324 Total V=0 0.356678D+14 13.552276 31.205268 Vib (Bot) 0.327979D-58 -58.484154 -134.664742 Vib (Bot) 1 0.139892D+01 0.145794 0.335703 Vib (Bot) 2 0.993437D+00 -0.002860 -0.006584 Vib (Bot) 3 0.708808D+00 -0.149471 -0.344170 Vib (Bot) 4 0.517891D+00 -0.285762 -0.657990 Vib (Bot) 5 0.435792D+00 -0.360721 -0.830591 Vib (Bot) 6 0.361439D+00 -0.441966 -1.017663 Vib (Bot) 7 0.254005D+00 -0.595158 -1.370403 Vib (V=0) 0.908705D+01 0.958423 2.206850 Vib (V=0) 1 0.198559D+01 0.297890 0.685918 Vib (V=0) 2 0.161217D+01 0.207410 0.477580 Vib (V=0) 3 0.136742D+01 0.135900 0.312922 Vib (V=0) 4 0.121987D+01 0.086313 0.198743 Vib (V=0) 5 0.116326D+01 0.065677 0.151227 Vib (V=0) 6 0.111696D+01 0.048037 0.110609 Vib (V=0) 7 0.106082D+01 0.025641 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033853 0.000009908 -0.000002757 2 1 -0.000012995 -0.000006577 0.000007264 3 1 -0.000008158 -0.000002968 -0.000002039 4 6 0.000028336 0.000013361 0.000010590 5 1 -0.000001813 -0.000002346 0.000004198 6 6 0.000029164 -0.000000055 0.000027179 7 1 -0.000002963 0.000002470 0.000004758 8 6 -0.000051971 -0.000014465 -0.000018760 9 1 -0.000035606 0.000007563 0.000018941 10 1 -0.000013296 0.000001753 0.000000749 11 6 0.000024386 -0.000070906 -0.000008273 12 1 0.000037802 -0.000003404 -0.000025248 13 1 0.000008438 -0.000003101 0.000002579 14 6 0.000001816 0.000063321 -0.000007787 15 1 0.000019058 0.000002837 -0.000003256 16 1 0.000011655 0.000002608 -0.000008140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070906 RMS 0.000021404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058306 RMS 0.000010881 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 --- -0.09122 0.00164 0.00617 0.00754 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06875 0.08286 0.09888 Eigenvalues --- 0.10820 0.10937 0.12412 0.21574 0.22377 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39929 0.54359 Eigenvalues --- 0.55802 0.63925 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.56905 -0.51746 0.21225 0.19263 -0.17153 A17 R7 D20 R17 R3 1 -0.16758 -0.15590 -0.15364 0.15363 0.13778 Angle between quadratic step and forces= 68.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029755 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 -0.00001 0.00000 0.00000 0.00000 2.05141 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R3 2.60734 -0.00003 0.00000 0.00004 0.00004 2.60738 R4 3.99679 0.00002 0.00000 -0.00052 -0.00052 3.99626 R5 4.40801 0.00002 0.00000 0.00038 0.00038 4.40839 R6 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.66672 -0.00002 0.00000 -0.00011 -0.00011 2.66661 R8 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R9 2.60742 -0.00005 0.00000 -0.00004 -0.00004 2.60738 R10 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R11 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R12 3.99559 0.00004 0.00000 0.00067 0.00067 3.99626 R13 4.40681 0.00002 0.00000 0.00157 0.00157 4.40838 R14 4.29695 0.00003 0.00000 0.00292 0.00292 4.29987 R15 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61118 -0.00006 0.00000 -0.00004 -0.00004 2.61114 R18 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R19 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 A1 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A2 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12521 A3 2.11126 0.00000 0.00000 -0.00014 -0.00014 2.11113 A4 1.78132 0.00000 0.00000 0.00003 0.00003 1.78134 A5 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A6 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A7 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A8 2.06542 0.00000 0.00000 0.00004 0.00004 2.06545 A9 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A10 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A11 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A12 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A13 2.11119 -0.00001 0.00000 -0.00006 -0.00006 2.11113 A14 1.74429 0.00000 0.00000 -0.00028 -0.00028 1.74401 A15 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A16 1.78123 0.00001 0.00000 0.00012 0.00012 1.78134 A17 1.42051 0.00001 0.00000 -0.00057 -0.00057 1.41994 A18 1.56350 0.00001 0.00000 0.00050 0.00050 1.56401 A19 1.57215 0.00000 0.00000 -0.00006 -0.00006 1.57209 A20 1.91799 0.00000 0.00000 -0.00009 -0.00009 1.91790 A21 2.04316 0.00000 0.00000 -0.00019 -0.00019 2.04297 A22 1.72124 0.00000 0.00000 -0.00011 -0.00011 1.72113 A23 1.99342 0.00000 0.00000 -0.00018 -0.00018 1.99325 A24 2.11008 0.00000 0.00000 0.00005 0.00005 2.11013 A25 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A26 1.91779 0.00000 0.00000 0.00010 0.00010 1.91790 A27 1.57191 0.00001 0.00000 0.00018 0.00018 1.57209 A28 1.56360 0.00000 0.00000 0.00040 0.00040 1.56401 A29 1.72090 0.00000 0.00000 0.00023 0.00023 1.72113 A30 2.04286 0.00000 0.00000 0.00011 0.00011 2.04296 A31 1.28203 0.00000 0.00000 0.00032 0.00032 1.28235 A32 2.10581 -0.00001 0.00000 -0.00007 -0.00007 2.10574 A33 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A34 1.99338 0.00000 0.00000 -0.00013 -0.00013 1.99325 D1 -2.74002 0.00000 0.00000 0.00049 0.00049 -2.73953 D2 0.58385 0.00000 0.00000 0.00040 0.00040 0.58425 D3 -0.01214 0.00000 0.00000 -0.00005 -0.00005 -0.01219 D4 -2.97146 -0.00001 0.00000 -0.00013 -0.00013 -2.97159 D5 1.91878 0.00000 0.00000 -0.00006 -0.00006 1.91872 D6 -1.04054 0.00000 0.00000 -0.00015 -0.00015 -1.04069 D7 3.08821 -0.00001 0.00000 -0.00036 -0.00036 3.08785 D8 0.94392 0.00000 0.00000 -0.00039 -0.00039 0.94354 D9 -1.04946 0.00000 0.00000 -0.00025 -0.00025 -1.04971 D10 0.90905 -0.00001 0.00000 -0.00022 -0.00022 0.90882 D11 -1.23524 0.00000 0.00000 -0.00025 -0.00025 -1.23549 D12 3.05456 0.00000 0.00000 -0.00012 -0.00012 3.05445 D13 2.96258 0.00000 0.00000 0.00004 0.00004 2.96261 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D16 -2.96252 0.00000 0.00000 -0.00009 -0.00009 -2.96261 D17 -0.58382 0.00000 0.00000 -0.00044 -0.00044 -0.58425 D18 2.97167 0.00000 0.00000 -0.00007 -0.00007 2.97159 D19 1.04068 0.00000 0.00000 0.00001 0.00001 1.04069 D20 2.74003 0.00000 0.00000 -0.00050 -0.00050 2.73953 D21 0.01233 0.00000 0.00000 -0.00014 -0.00014 0.01219 D22 -1.91866 -0.00001 0.00000 -0.00006 -0.00006 -1.91871 D23 2.14224 0.00000 0.00000 -0.00010 -0.00010 2.14214 D24 -1.38448 -0.00001 0.00000 -0.00045 -0.00045 -1.38493 D25 -3.05391 0.00000 0.00000 -0.00054 -0.00054 -3.05445 D26 1.23585 0.00000 0.00000 -0.00036 -0.00036 1.23549 D27 -0.90853 0.00000 0.00000 -0.00029 -0.00029 -0.90882 D28 1.05012 0.00000 0.00000 -0.00041 -0.00041 1.04971 D29 -0.94331 0.00000 0.00000 -0.00023 -0.00023 -0.94354 D30 -3.08769 0.00000 0.00000 -0.00016 -0.00016 -3.08785 D31 2.15328 0.00000 0.00000 -0.00024 -0.00024 2.15304 D32 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D33 -0.45704 0.00000 0.00000 0.00027 0.00027 -0.45678 D34 1.78790 0.00000 0.00000 0.00057 0.00057 1.78847 D35 -1.78019 -0.00001 0.00000 -0.00024 -0.00024 -1.78043 D36 0.45670 0.00000 0.00000 0.00008 0.00008 0.45678 D37 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D38 2.24490 0.00000 0.00000 0.00034 0.00034 2.24525 D39 -1.32319 -0.00001 0.00000 -0.00046 -0.00046 -1.32365 D40 1.77953 0.00001 0.00000 0.00090 0.00090 1.78043 D41 1.32278 0.00001 0.00000 0.00087 0.00087 1.32365 D42 -2.71545 0.00001 0.00000 0.00116 0.00116 -2.71429 D43 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D44 -1.78892 0.00000 0.00000 0.00045 0.00045 -1.78847 D45 -2.24566 0.00000 0.00000 0.00042 0.00042 -2.24525 D46 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D47 2.71438 -0.00001 0.00000 -0.00009 -0.00009 2.71429 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001298 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-9.045031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.115 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3326 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1144 -DE/DX = 0.0 ! ! R13 R(9,11) 2.332 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2738 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3681 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7663 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9665 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.062 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9235 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.145 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7104 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3397 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3405 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7116 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1432 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7682 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.962 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9407 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3672 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0568 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3892 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5822 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0773 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8928 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0644 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6198 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2147 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8986 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8815 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0637 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5879 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6003 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0472 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4551 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6538 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9063 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2122 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9914 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4519 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6956 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2523 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9379 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6187 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.9414 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0829 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1294 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0845 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.774 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 175.0136 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7432 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0014 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0019 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7399 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4502 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.264 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6266 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9924 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7066 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9308 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7414 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.325 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -174.976 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.8092 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.0551 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1672 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0476 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9119 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3739 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0174 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1867 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4392 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9974 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.1668 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0025 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.6234 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8132 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 101.9593 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.79 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5841 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0207 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4977 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.667 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0411 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C6H10|AP6715|22-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.4041799933,-1.4058526378,0.5051509495|H,-0.0 934987777,-1.0396485173,1.4787060453|H,-0.3019063293,-2.4774799078,0.3 971157677|C,-1.2685684432,-0.6906440488,-0.2979724961|H,-1.8533468894, -1.2007452652,-1.0629571238|C,-1.2518484404,0.7204220863,-0.2974765062 |H,-1.824387832,1.244783949,-1.0620695186|C,-0.3707260573,1.4144287015 ,0.5061354106|H,-0.068742791,1.0403138814,1.4794256701|H,-0.2432999602 ,2.4834554789,0.398897319|C,1.4640543709,0.6739533627,-0.2394292804|H, 1.9898985204,1.2233874181,0.5313455151|H,1.3162459554,1.2286107046,-1. 1581915567|C,1.4478883164,-0.7077280603,-0.240320811|H,1.2865038785,-1 .2576145417,-1.1596471133|H,1.9609434721,-1.2704226038,0.5294677289||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=1.475e-009|RMSF=2. 140e-005|ZeroPoint=0.1292322|Thermal=0.1356497|Dipole=0.2085574,-0.002 3158,0.0602695|DipoleDeriv=-0.0166189,-0.0326938,-0.0340308,0.0116475, -0.349379,-0.0155801,-0.0198758,0.0226699,-0.2936646,0.1048458,-0.0218 249,0.0124227,-0.0013861,0.0629008,0.0297237,-0.0090507,-0.075601,0.19 89646,0.1012259,-0.0253309,-0.0088997,0.0129497,0.2533962,-0.026077,-0 .0070236,0.025165,0.1102152,-0.2891646,-0.1381005,0.0557167,0.08529,-0 .1158685,-0.0736134,-0.076562,0.0391852,-0.1776518,0.1849423,0.0578651 ,0.0172847,0.0721634,0.1104738,0.0411345,0.0600134,0.0468063,0.1673918 ,-0.2884174,0.1421607,0.0577444,-0.0810521,-0.1173556,0.0722835,-0.077 7019,-0.0373359,-0.1776855,0.1818903,-0.0595893,0.0162311,-0.0739383,0 .1136751,-0.0415594,0.0588892,-0.0482448,0.1673295,-0.0160529,0.024885 5,-0.0336052,-0.0197331,-0.3495335,0.0164469,-0.0205169,-0.0222085,-0. 2935463,0.105386,0.0208219,0.0117218,0.0003354,0.0623384,-0.0300844,-0 .0071631,0.0756622,0.1989545,0.1016752,0.0288866,-0.008303,-0.0092776, 0.2529846,0.026343,-0.0077204,-0.0248819,0.1102443,-0.3851485,-0.18189 74,-0.0494822,-0.0105946,-0.2223427,0.0145231,0.0694038,0.0017662,-0.3 039161,0.190705,0.0214399,-0.0020972,0.0547101,0.1300507,0.021677,0.07 7051,0.0625197,0.131321,0.1085301,-0.0056496,0.0082799,0.030887,0.1315 146,-0.0395556,-0.093194,-0.0741795,0.1672285,-0.3807294,0.1857101,-0. 0495889,0.0146061,-0.2267802,-0.0133787,0.0691439,-0.0033277,-0.303892 8,0.1078836,0.0061721,0.009266,-0.0302859,0.1319311,0.0393286,-0.09155 11,0.0762997,0.1673661,0.1889462,-0.0228569,-0.0026348,-0.0562846,0.13 20175,-0.0216013,0.0756126,-0.0642921,0.1311925|Polar=62.6204893,0.051 3128,67.1530511,7.0073431,-0.0716809,33.6919382|HyperPolar=-62.0845431 ,0.5186198,-7.6381968,0.2321519,20.1085396,-0.0635425,11.9344002,-5.86 71145,0.0703797,-1.8703147|PG=C01 [X(C6H10)]|NImag=1||0.18351268,-0.15 619741,0.51538393,0.22190209,-0.06596632,0.46064827,-0.02867461,-0.018 10481,-0.04326316,0.05482161,-0.01314118,-0.05694731,-0.05563082,0.016 61623,0.06378134,-0.06082766,-0.05809288,-0.18651423,0.06532511,0.0618 9322,0.22413695,-0.03575986,0.01549005,0.00238327,0.00537989,-0.005542 03,-0.00337666,0.03860971,0.01844756,-0.22085774,-0.01967154,-0.000216 47,-0.01304304,-0.00809857,-0.02755999,0.26604652,0.00159862,-0.021651 17,-0.03785015,-0.00170745,-0.02076335,-0.00396098,0.00618561,0.018466 64,0.04048423,-0.16605211,0.13931415,-0.15643410,-0.01513217,0.0039828 0,-0.01411643,-0.00268119,0.01219617,-0.00641014,0.38691526,0.01186454 ,-0.16777592,0.10740251,0.01251358,0.01143350,-0.00746160,0.02474838,- 0.02736240,0.01815301,-0.04768492,0.62544664,-0.10744724,0.12355030,-0 .20501304,-0.02981534,0.01030244,-0.02210271,-0.00340481,0.00684690,0. 00111605,0.24383445,-0.02943342,0.40427199,-0.01074312,-0.00320541,-0. 02468982,0.00199195,0.00206722,-0.00269551,-0.00159914,-0.00002398,0.0 0070510,-0.09336004,-0.04138892,-0.06751309,0.10120168,0.00697055,0.00 642203,0.00920618,0.00128407,-0.00073304,0.00060484,0.00029408,0.00045 580,0.00082507,-0.04552503,-0.07371503,-0.06144630,0.05355125,0.102326 60,-0.02723508,-0.00125352,-0.02123959,-0.00402135,-0.00026493,0.00054 071,0.00115898,0.00071720,-0.00067914,-0.06395144,-0.06521132,-0.12567 445,0.09821776,0.07251084,0.14693828,0.03830455,0.01901895,-0.00075320 ,-0.00577552,-0.00145208,0.00249263,0.00139094,0.00217019,-0.00259366, -0.07168782,0.04347911,-0.01423802,0.00075417,-0.01651484,-0.00450622, 0.38928345,0.12743588,-0.04960125,0.03067687,-0.01014532,-0.00373345,0 .00668949,0.00018590,-0.00090691,0.00121475,-0.04856868,-0.28651891,-0 .04736065,-0.01138739,-0.03098801,-0.00721939,0.05307214,0.62301282,0. 03343181,0.02033554,0.00748331,-0.00280299,-0.00018858,0.00081534,-0.0 0554033,-0.00001166,0.00159101,-0.01314828,0.04753751,-0.08048113,-0.0 0484849,-0.02187210,0.00020981,0.24445312,0.02376525,0.40424748,0.0055 4590,-0.00051867,-0.00151489,-0.00041273,0.00010443,0.00001264,-0.0000 0675,-0.00004492,0.00005697,0.00139747,0.01062127,-0.00432155,-0.00020 319,-0.00012911,0.00095722,-0.09128986,0.04185732,-0.06601080,0.098668 14,-0.00063182,-0.00302760,-0.00036015,-0.00011052,0.00003978,-0.00006 760,0.00054361,-0.00019548,0.00016923,0.01575095,-0.03165179,0.0219579 9,0.00011595,-0.00072879,0.00021528,0.04598872,-0.07587844,0.06306466, -0.05353554,0.10497155,-0.00441771,0.00016962,0.00148841,0.00037074,-0 .00005994,-0.00011386,0.00014276,0.00010595,-0.00013044,-0.00432350,0. 00730257,0.00023078,0.00095202,-0.00023844,0.00001647,-0.06235952,0.06 674333,-0.12557934,0.09643628,-0.07484755,0.14682627,-0.11002969,0.002 95649,-0.00727112,0.01046239,0.00352393,-0.00624309,0.00113929,0.00030 708,-0.00073578,0.03479869,-0.12947952,0.03286021,0.00557087,0.0004315 4,-0.00442168,-0.16956233,-0.01166865,-0.11027514,-0.01082404,-0.00654 318,-0.02720299,0.19095242,-0.00055954,-0.00864274,-0.00300240,0.00040 731,-0.00253077,0.00060029,-0.00086161,0.00029640,0.00029465,-0.021012 50,-0.04604985,-0.02115515,0.00031612,-0.00305009,-0.00006794,-0.13911 906,-0.16401334,-0.12090549,0.00363059,0.00650590,0.00191862,0.1636404 3,0.50770526,-0.00718938,0.00316939,-0.00304993,0.00054941,0.00201309, -0.00050712,0.00024871,0.00018526,0.00000864,-0.00149456,-0.03067598,0 .00744262,-0.00150621,0.00039245,0.00148885,-0.15899125,-0.10361597,-0 .20513372,-0.02489858,-0.00859889,-0.02124105,0.22348712,0.06070445,0. 46069702,0.01036079,-0.00071268,0.00050173,-0.00073856,-0.00048683,0.0 0065585,0.00003595,-0.00006726,-0.00005221,-0.00549893,0.01019047,-0.0 0279103,-0.00041265,0.00012090,0.00037217,-0.01551078,-0.01185610,-0.0 3005862,0.00191026,-0.00134390,-0.00401377,-0.02793082,0.01744475,-0.0 4192864,0.05405104,-0.00382255,-0.00242838,-0.00202670,0.00052801,0.00 102695,0.00062163,-0.00008375,0.00012771,0.00020469,0.00149133,-0.0040 0266,0.00025157,-0.00009381,0.00003929,0.00005145,-0.00333397,0.011807 45,-0.00957110,-0.00212734,-0.00065214,0.00035858,0.01249449,-0.057748 37,0.05672533,-0.01643332,0.06464309,-0.00625966,-0.00045379,-0.000509 41,0.00064145,-0.00063609,-0.00002996,0.00015521,-0.00023671,-0.000151 77,0.00233551,-0.00675222,0.00081248,0.00001434,0.00006736,-0.00011400 ,-0.01393181,0.00782018,-0.02209656,-0.00270997,-0.00054155,0.00054016 ,-0.05945107,0.05960297,-0.18642817,0.06381930,-0.06352802,0.22405236, 0.00115537,0.00084118,0.00024540,0.00003934,0.00008568,0.00016097,-0.0 0007884,-0.00018601,0.00001822,0.00133178,-0.00023118,-0.00553910,-0.0 0001887,-0.00054799,0.00013982,-0.00357038,-0.02531169,-0.00358662,-0. 00160406,-0.00024625,0.00114125,-0.03664768,-0.01982064,0.00282902,0.0 0550264,0.00510614,-0.00317979,0.04004410,-0.00032860,0.00028407,-0.00 019106,0.00006960,0.00012409,0.00023304,0.00018339,-0.00018917,-0.0001 9613,-0.00221978,-0.00085115,0.00014113,0.00004065,-0.00018342,-0.0001 0940,-0.01275040,-0.02645638,-0.00678364,0.00007211,0.00046214,-0.0007 4350,-0.02278225,-0.21997998,0.01947326,-0.00021766,-0.01318901,0.0081 6783,0.03285781,0.26464901,-0.00074480,-0.00027689,0.00000783,-0.00005 693,-0.00020315,-0.00015184,0.00002298,0.00019552,0.00005174,-0.002622 22,-0.00115728,0.00159089,0.00005302,-0.00017046,-0.00013048,-0.006842 01,-0.01801197,0.00109930,0.00068525,-0.00084092,-0.00068017,0.0020828 2,0.02147014,-0.03782177,-0.00121798,0.02079135,-0.00393982,0.00577138 ,-0.01843655,0.04045788,0.06987071,-0.00698710,0.00397666,-0.00730684, -0.00260144,0.00446236,-0.00169309,-0.00028086,0.00087133,-0.02970208, 0.06204024,-0.02370175,-0.00163449,0.00003832,0.00199203,-0.05132727,- 0.07175486,-0.03118607,-0.00231437,0.00004568,0.00221558,0.10363398,-0 .01276469,-0.00220823,-0.01585075,0.00423804,0.01490628,-0.00383621,0. 00382228,0.00170129,0.12601630,-0.11095613,-0.00718824,0.00089912,0.00 902250,0.00228589,-0.00558063,0.00153921,0.00027232,-0.00108682,0.0285 2091,-0.08318629,0.03170231,0.00301550,0.00050341,-0.00218535,0.040816 14,0.08433066,0.03639419,0.00286003,-0.00037762,-0.00293855,-0.1233442 2,-0.00287068,0.00138069,0.01203040,-0.00229009,-0.00931903,0.00734785 ,-0.00494236,-0.00354922,0.13491474,0.61759474,-0.02723429,0.00324124, -0.00102993,0.00334610,0.00129385,-0.00222567,0.00075522,0.00009100,-0 .00050286,0.00762904,-0.02568305,0.01003141,0.00090042,0.00011252,-0.0 0076988,0.01360075,0.02682304,0.01357080,0.00090644,0.00001109,-0.0012 4154,-0.04070051,0.00462028,-0.00941406,0.01162027,-0.00275864,-0.0107 8765,0.00094468,-0.00108262,-0.00003667,0.12060437,-0.04814707,0.38199 219,-0.00958827,0.00008065,-0.00026529,0.00080934,0.00014153,-0.000472 24,0.00015698,-0.00004019,-0.00009111,0.00280804,-0.00827564,0.0030294 7,0.00024974,0.00001370,-0.00028747,0.00353037,0.00829288,0.00373805,0 .00028447,0.00002515,-0.00042131,-0.02636740,0.00163761,-0.00092225,-0 .00066666,-0.00032145,0.00036150,-0.00070065,0.00061136,-0.00005016,-0 .06813543,-0.06184981,-0.07173467,0.08604471,0.00129268,-0.00044089,-0 .00002472,-0.00015344,-0.00009434,0.00005738,-0.00013799,-0.00002231,0 .00011355,0.00008762,0.00111509,-0.00023515,-0.00012422,-0.00006714,-0 .00004161,-0.00060899,-0.00098845,-0.00050658,-0.00004922,0.00001658,0 .00003581,0.00173764,0.00054401,-0.00021133,-0.00001991,0.00038591,0.0 0024539,0.00075225,0.00001442,-0.00007145,-0.04736567,-0.07917594,-0.0 6477430,0.05757826,0.10876872,0.00392982,-0.00005461,-0.00022967,-0.00 021873,0.00000991,0.00030104,-0.00017138,-0.00001753,0.00017011,-0.000 20443,0.00308972,-0.00087171,-0.00024797,-0.00010258,-0.00004599,-0.00 147899,-0.00260496,-0.00143652,-0.00014811,0.00000787,0.00014119,0.004 22064,-0.00039076,0.00115567,0.00074139,-0.00001981,0.00051249,0.00014 616,0.00020523,0.00003895,-0.06913289,-0.06216127,-0.13161644,0.081607 81,0.08291864,0.14990823,-0.00946629,-0.00010994,-0.00011178,0.0008600 3,0.00017106,-0.00046422,0.00018323,-0.00001170,-0.00012003,0.00272349 ,-0.00748423,0.00271824,0.00020603,0.00002997,-0.00013067,0.00142274,0 .00736684,0.00453675,0.00009203,-0.00001380,-0.00014635,-0.01866135,0. 00149004,0.00844304,0.00053044,-0.00011407,-0.00035546,-0.00023888,0.0 0027069,0.00053488,-0.02784349,-0.00217261,-0.02654227,0.00144838,0.00 309436,-0.01235138,0.03561041,0.00128764,-0.00041734,-0.00002813,-0.00 008514,-0.00004776,0.00008150,-0.00012353,-0.00003734,0.00011443,0.000 06336,0.00100738,-0.00031677,-0.00012982,-0.00005773,-0.00002929,-0.00 077730,-0.00080285,-0.00047076,-0.00001760,0.00007244,-0.00002580,0.00 171843,0.00057551,0.00000796,-0.00004608,-0.00000993,0.00020050,0.0005 9784,0.00002216,-0.00058456,0.01003785,-0.08006395,0.08024135,-0.00182 141,0.00601137,-0.00649253,-0.01494800,0.11031705,0.00382753,0.0000199 8,0.00026925,-0.00039402,-0.00007589,0.00018260,0.00003101,0.00003591, -0.00004491,-0.00197180,0.00345686,-0.00164111,0.00001507,0.00007629,0 .00029096,-0.00071673,-0.00382144,-0.00178622,-0.00011208,-0.00006866, 0.00026364,0.01307371,-0.00093124,-0.00620226,-0.00034173,0.00018730,- 0.00012229,0.00029659,-0.00055330,-0.00010829,-0.02916311,0.08838723,- 0.17178940,-0.00790246,0.00605444,-0.01980198,0.02711673,-0.10036020,0 .20054575,0.10666225,0.01017695,-0.00222009,-0.01620286,-0.00391636,0. 01509152,-0.00408513,-0.00383247,0.00177399,-0.05047032,0.07490534,-0. 03195252,-0.00238016,0.00000047,0.00228286,-0.03186201,-0.06318894,-0. 02447304,-0.00170366,0.00001225,0.00204209,0.07258040,0.00511304,0.003 95672,-0.00745138,0.00282760,0.00459468,-0.00172488,0.00032815,0.00089 895,-0.11024540,0.07654247,0.01534792,0.00869089,-0.01586824,-0.006222 07,0.01183110,0.00433186,-0.00383315,0.12009774,0.12072328,-0.00600377 ,-0.00131518,-0.01170245,-0.00192455,0.00896525,-0.00735087,-0.0046731 7,0.00349596,-0.03763587,0.08356875,-0.03559066,-0.00281341,-0.0003117 5,0.00288567,-0.02974852,-0.08102726,-0.03120712,-0.00296378,0.0005734 0,0.00213800,0.10916503,-0.00993133,-0.00101178,-0.00879900,0.00242980 ,0.00548110,-0.00149727,0.00030165,0.00106958,-0.08289880,-0.37921693, 0.02984825,0.00375864,-0.03267965,-0.01440555,0.01252037,-0.03315545,0 .00774623,-0.12332046,0.62361712,-0.04065752,-0.00365879,-0.00941691,0 .01165326,0.00248837,-0.01075975,0.00095854,0.00105344,-0.00003205,0.0 1292177,-0.02705709,0.01350960,0.00090263,-0.00003197,-0.00123776,0.00 820126,0.02540464,0.01001740,0.00089387,-0.00013273,-0.00076702,-0.027 19443,-0.00260787,-0.00103288,0.00330681,-0.00136910,-0.00222256,0.000 75185,-0.00010856,-0.00050212,0.01456269,-0.03061373,-0.07588037,-0.00 684834,-0.02333643,0.00081012,-0.00247494,0.02730457,-0.00112418,0.121 65372,0.04563937,0.38200488,-0.01868733,-0.00104581,0.00842951,0.00053 157,0.00010064,-0.00035908,-0.00025932,-0.00026376,0.00054814,0.001258 11,-0.00740480,0.00453533,0.00009200,0.00001322,-0.00014528,0.00289178 ,0.00742404,0.00272402,0.00020772,-0.00003614,-0.00012923,-0.00947458, 0.00032239,-0.00011061,0.00085656,-0.00019174,-0.00046512,0.00018671,0 .00000665,-0.00012303,0.01140164,-0.01354383,-0.00312948,0.00396272,-0 .00053548,-0.00195879,-0.00265442,0.00051428,0.00129788,-0.02811204,0. 00090092,-0.02849987,0.03638460,-0.00127693,0.00063785,-0.00019742,0.0 0003306,-0.00001322,-0.00019182,-0.00059070,0.00004152,0.00057152,0.00 072900,-0.00064935,0.00036492,0.00001724,0.00007163,0.00002904,-0.0001 0620,0.00083596,0.00025452,0.00012354,-0.00005992,0.00003212,-0.001076 90,-0.00039420,0.00003011,0.00006407,-0.00004523,-0.00007073,0.0001181 5,-0.00004026,-0.00011155,-0.00538529,-0.03268673,-0.02727763,0.000440 75,-0.00299707,-0.00029370,-0.00046383,-0.00041824,-0.00005285,-0.0112 7765,-0.07964974,-0.07947631,0.01670925,0.10932932,0.01307810,0.000630 85,-0.00619802,-0.00034590,-0.00017905,-0.00012276,0.00030816,0.000546 09,-0.00010722,-0.00062188,0.00383792,-0.00178331,-0.00011051,0.000071 13,0.00026377,-0.00205454,-0.00340742,-0.00164398,0.00001358,-0.000077 05,0.00029120,0.00382727,-0.00011162,0.00026890,-0.00039255,0.00008499 ,0.00018287,0.00003022,-0.00003651,-0.00004507,-0.00402662,-0.00769201 ,-0.00116717,-0.00122535,0.00012496,0.00046762,0.00130031,0.00002061,0 .00060155,-0.03132278,-0.08755689,-0.17197303,0.02959471,0.09957704,0. 20075948,-0.02639717,-0.00099768,-0.00091425,-0.00065599,0.00034569,0. 00035496,-0.00073162,-0.00059316,-0.00004824,0.00334651,-0.00840007,0. 00374278,0.00028469,-0.00003123,-0.00042186,0.00300240,0.00823310,0.00 304266,0.00025213,-0.00002101,-0.00028655,-0.00962633,0.00013653,-0.00 026340,0.00080971,-0.00016284,-0.00047423,0.00016159,0.00003574,-0.000 09406,0.00895940,-0.00473482,-0.00631006,-0.00252714,0.00032060,0.0014 8897,0.00395823,-0.00060229,-0.00122469,-0.06563213,0.06165405,-0.0701 2738,0.00141596,0.00194226,-0.00805348,0.08337985,-0.00110729,0.000604 34,0.00023135,0.00004368,0.00037636,-0.00025423,-0.00073432,0.00004677 ,0.00007321,0.00050963,-0.00080949,0.00042009,0.00004299,0.00001619,-0 .00002600,-0.00013206,0.00092844,0.00016582,0.00011715,-0.00006985,0.0 0004849,-0.00108361,-0.00041474,0.00003103,0.00013240,-0.00009409,-0.0 0004667,0.00013421,-0.00002638,-0.00011187,0.01490277,-0.03298965,0.02 344016,-0.00027211,-0.00038997,0.00031169,0.00037503,-0.00299513,-0.00 010035,0.04716659,-0.08191686,0.06650215,-0.00297024,0.00603785,-0.005 83333,-0.05712504,0.11169635,0.00424018,0.00029072,0.00115443,0.000741 57,0.00000220,0.00051177,0.00014154,-0.00020849,0.00003842,-0.00141920 ,0.00264508,-0.00143721,-0.00014814,-0.00000441,0.00014118,-0.00027885 ,-0.00308903,-0.00087583,-0.00024568,0.00010857,-0.00004596,0.00393886 ,-0.00003847,-0.00023013,-0.00021928,-0.00000484,0.00030133,-0.0001712 1,0.00002141,0.00017035,-0.00587250,0.01450829,0.00086693,0.00148242,- 0.00034822,0.00049675,-0.00195178,0.00033541,0.00046657,-0.06761734,0. 06381958,-0.13139366,-0.01220796,0.00681440,-0.01979517,0.07958740,-0. 08485186,0.14963008||0.00003385,-0.00000991,0.00000276,0.00001299,0.00 000658,-0.00000726,0.00000816,0.00000297,0.00000204,-0.00002834,-0.000 01336,-0.00001059,0.00000181,0.00000235,-0.00000420,-0.00002916,0.0000 0005,-0.00002718,0.00000296,-0.00000247,-0.00000476,0.00005197,0.00001 446,0.00001876,0.00003561,-0.00000756,-0.00001894,0.00001330,-0.000001 75,-0.00000075,-0.00002439,0.00007091,0.00000827,-0.00003780,0.0000034 0,0.00002525,-0.00000844,0.00000310,-0.00000258,-0.00000182,-0.0000633 2,0.00000779,-0.00001906,-0.00000284,0.00000326,-0.00001166,-0.0000026 1,0.00000814|||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 11:08:44 2018.