Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12628. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41554 1.42838 0.51603 H 0.2976 2.49992 0.42273 H 0.02813 1.03408 1.44967 C 1.2488 0.72606 -0.29319 H 1.81717 1.22381 -1.07918 C 1.25683 -0.71336 -0.29364 H 1.83076 -1.20424 -1.07981 C 0.43136 -1.42507 0.51522 H 0.03821 -1.03474 1.44811 H 0.32473 -2.49767 0.42194 C -1.50132 0.6712 -0.25359 H -1.28539 1.24364 -1.14711 H -1.96393 1.2453 0.53923 C -1.49483 -0.6856 -0.25271 H -1.95111 -1.26265 0.54144 H -1.27445 -1.25719 -1.14577 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H3 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.082 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3574 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.3178 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2004 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4394 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3573 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2015 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3162 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3568 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2756 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8642 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.4566 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.9675 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.5247 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 86.1202 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9049 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.401 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.9633 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.9648 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.3847 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.92 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.965 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.8983 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.5179 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2711 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.5152 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 86.157 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.194 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8629 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 113.0797 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 98.7967 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1491 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8829 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1293 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8953 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.2065 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.1194 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8809 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 70.1191 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 113.0349 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1079 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.886 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1659 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 77.2241 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) -118.2016 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -1.0013 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -170.9092 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -164.2811 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 25.8109 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.4849 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -60.4231 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 55.0274 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -59.5177 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 177.6154 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -70.408 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 175.0469 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.1799 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -122.4504 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 170.2939 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0015 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0055 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -170.287 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -25.6969 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.9066 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 60.3393 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 164.3925 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.9959 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.5714 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0224 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -174.8762 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.5592 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -177.512 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 59.6342 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -54.9304 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) -0.0906 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.1468 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.1902 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -98.1603 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,8) -26.2893 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,9) -0.0519 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) 71.9915 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) -124.359 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.0031 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 124.2405 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.7161 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0666 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -98.3432 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -72.1058 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0624 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.5871 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 0.415543 1.428381 0.516029 2 1 0 0.297603 2.499920 0.422733 3 1 0 0.028129 1.034083 1.449666 4 6 0 1.248796 0.726059 -0.293191 5 1 0 1.817171 1.223813 -1.079181 6 6 0 1.256833 -0.713355 -0.293637 7 1 0 1.830756 -1.204236 -1.079814 8 6 0 0.431358 -1.425069 0.515217 9 1 0 0.038214 -1.034735 1.448108 10 1 0 0.324733 -2.497671 0.421936 11 6 0 -1.501322 0.671200 -0.253587 12 1 0 -1.285394 1.243636 -1.147108 13 1 0 -1.963934 1.245304 0.539234 14 6 0 -1.494826 -0.685596 -0.252706 15 1 0 -1.951109 -1.262650 0.541442 16 1 0 -1.274452 -1.257188 -1.145765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082040 0.000000 3 H 1.085006 1.809941 0.000000 4 C 1.357352 2.136328 2.149990 0.000000 5 H 2.133332 2.488630 3.103504 1.090225 0.000000 6 C 2.439336 3.429059 2.757237 1.439437 2.164181 7 H 3.388247 4.281235 3.828551 2.164138 2.428087 8 C 2.853494 3.928356 2.661431 2.439074 3.388091 9 H 2.660468 3.689507 2.068843 2.756452 3.827913 10 H 3.928229 4.997665 3.690188 3.428955 4.281374 11 C 2.200001 2.652877 2.317752 2.750950 3.464012 12 H 2.386073 2.559010 2.917617 2.723817 3.103372 13 H 2.386622 2.588858 2.200413 3.359193 4.112965 14 C 2.951163 3.717060 2.859153 3.085753 3.911295 15 H 3.583760 4.384944 3.165002 3.858882 4.796754 16 H 3.581888 4.364333 3.699041 3.320682 3.964585 6 7 8 9 10 6 C 0.000000 7 H 1.090150 0.000000 8 C 1.357273 2.133356 0.000000 9 H 2.149882 3.103599 1.084992 0.000000 10 H 2.136502 2.489243 1.081917 1.809780 0.000000 11 C 3.086424 3.911861 2.953076 2.859397 3.719214 12 H 3.319811 3.963205 3.582255 3.698386 4.364835 13 H 3.860487 4.798045 3.587324 3.167527 4.388806 14 C 2.752103 3.465918 2.201525 2.316221 2.655099 15 H 3.360056 4.115141 2.388141 2.198043 2.592106 16 H 2.725671 3.106360 2.386804 2.915605 2.560054 11 12 13 14 15 11 C 0.000000 12 H 1.082907 0.000000 13 H 1.082668 1.817737 0.000000 14 C 1.356812 2.136762 2.139067 0.000000 15 H 2.138727 3.094487 2.507988 1.082523 0.000000 16 H 2.136851 2.500848 3.094685 1.082976 1.817845 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 0.415539 1.428382 0.516029 2 1 0 0.297596 2.499921 0.422733 3 1 0 0.028126 1.034083 1.449666 4 6 0 1.248794 0.726063 -0.293191 5 1 0 1.817167 1.223818 -1.079181 6 6 0 1.256835 -0.713351 -0.293637 7 1 0 1.830759 -1.204231 -1.079814 8 6 0 0.431362 -1.425068 0.515217 9 1 0 0.038217 -1.034735 1.448108 10 1 0 0.324740 -2.497670 0.421936 11 6 0 -1.501324 0.671196 -0.253587 12 1 0 -1.285398 1.243632 -1.147108 13 1 0 -1.963938 1.245298 0.539234 14 6 0 -1.494824 -0.685600 -0.252706 15 1 0 -1.951106 -1.262656 0.541442 16 1 0 -1.274449 -1.257192 -1.145765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399901 3.7750981 2.4047536 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 143.6551399031 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) = 0.108625451783 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.68D-05 Max=6.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.56D-08 Max=8.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.56D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=9.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05882 -0.95762 -0.93322 -0.80523 -0.75244 Alpha occ. eigenvalues -- -0.66022 -0.62069 -0.58876 -0.53651 -0.51503 Alpha occ. eigenvalues -- -0.50738 -0.46087 -0.45554 -0.43931 -0.42893 Alpha occ. eigenvalues -- -0.33498 -0.33320 Alpha virt. eigenvalues -- 0.01646 0.03783 0.09272 0.17699 0.19504 Alpha virt. eigenvalues -- 0.20993 0.21522 0.21691 0.21981 0.22188 Alpha virt. eigenvalues -- 0.22880 0.23613 0.23709 0.23878 0.24633 Alpha virt. eigenvalues -- 0.24636 0.24902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281802 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862019 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142372 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862936 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142090 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 0.862943 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282049 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847283 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861992 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854567 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 0.861529 0.000000 0.000000 0.000000 14 C 0.000000 4.287587 0.000000 0.000000 15 H 0.000000 0.000000 0.861581 0.000000 16 H 0.000000 0.000000 0.000000 0.854518 Mulliken charges: 1 1 C -0.281802 2 H 0.137981 3 H 0.152673 4 C -0.142372 5 H 0.137064 6 C -0.142090 7 H 0.137057 8 C -0.282049 9 H 0.152717 10 H 0.138008 11 C -0.287405 12 H 0.145433 13 H 0.138471 14 C -0.287587 15 H 0.138419 16 H 0.145482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 4 C -0.005308 6 C -0.005033 8 C 0.008677 11 C -0.003502 14 C -0.003686 APT charges: 1 1 C -0.281802 2 H 0.137981 3 H 0.152673 4 C -0.142372 5 H 0.137064 6 C -0.142090 7 H 0.137057 8 C -0.282049 9 H 0.152717 10 H 0.138008 11 C -0.287405 12 H 0.145433 13 H 0.138471 14 C -0.287587 15 H 0.138419 16 H 0.145482 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 4 C -0.005308 6 C -0.005033 8 C 0.008677 11 C -0.003502 14 C -0.003686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3220 Y= 0.0003 Z= 0.1339 Tot= 0.3488 N-N= 1.436551399031D+02 E-N=-2.452907428396D+02 KE=-2.102479167390D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.040 -0.081 56.986 -12.454 -0.075 25.955 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 0.017673329 0.007008199 0.007056963 2 1 -0.000004439 -0.000035267 0.000022030 3 1 -0.000061791 -0.000022772 -0.000059571 4 6 0.000029035 0.000049149 -0.000002868 5 1 -0.000026105 -0.000025410 0.000010024 6 6 -0.000014988 -0.000015198 0.000025351 7 1 0.000001906 0.000000783 0.000002030 8 6 0.017612501 -0.006758392 0.007030385 9 1 -0.000002441 -0.000004209 -0.000003611 10 1 0.000004373 0.000003825 -0.000006203 11 6 -0.017532496 -0.006873978 -0.006923409 12 1 -0.000056556 0.000010383 -0.000082328 13 1 0.000033539 -0.000076582 -0.000047992 14 6 -0.017661946 0.006724267 -0.006986742 15 1 0.000004623 0.000009249 -0.000024269 16 1 0.000001455 0.000005953 -0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.017673329 RMS 0.005818699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016441563 RMS 0.002513945 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 --- -0.01827 0.00170 0.00616 0.00858 0.01027 Eigenvalues --- 0.01184 0.01319 0.01501 0.01620 0.01874 Eigenvalues --- 0.02111 0.02332 0.02541 0.02658 0.03106 Eigenvalues --- 0.03415 0.04032 0.04276 0.04511 0.05447 Eigenvalues --- 0.05858 0.06010 0.06630 0.08083 0.09176 Eigenvalues --- 0.10756 0.10971 0.12154 0.21803 0.22665 Eigenvalues --- 0.25019 0.26079 0.26440 0.27074 0.27237 Eigenvalues --- 0.27330 0.27685 0.27912 0.40330 0.60256 Eigenvalues --- 0.61710 0.69377 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D6 D23 1 0.52744 0.49314 0.24582 -0.21712 0.19425 D47 D42 D5 A6 R5 1 0.18094 -0.17589 -0.16959 0.15737 0.13613 RFO step: Lambda0=1.339238633D-02 Lambda=-3.71447266D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.02583872 RMS(Int)= 0.00146283 Iteration 2 RMS(Cart)= 0.00113699 RMS(Int)= 0.00086345 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00086345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04476 -0.00004 0.00000 0.00113 0.00113 2.04589 R2 2.05036 -0.00006 0.00000 -0.00002 0.00056 2.05092 R3 2.56502 0.00067 0.00000 0.02436 0.02443 2.58945 R4 4.15740 0.01485 0.00000 -0.15563 -0.15597 4.00143 R5 4.37992 0.00363 0.00000 -0.01235 -0.01243 4.36749 R6 4.15818 0.00187 0.00000 0.07183 0.07171 4.22989 R7 2.06023 -0.00003 0.00000 -0.00114 -0.00114 2.05908 R8 2.72014 0.00111 0.00000 -0.03295 -0.03274 2.68740 R9 2.06008 0.00000 0.00000 -0.00106 -0.00106 2.05903 R10 2.56487 0.00044 0.00000 0.02414 0.02429 2.58916 R11 2.05034 -0.00079 0.00000 -0.00008 0.00041 2.05075 R12 2.04453 0.00000 0.00000 0.00126 0.00126 2.04579 R13 4.16028 0.01644 0.00000 -0.15390 -0.15378 4.00649 R14 4.37702 0.00341 0.00000 -0.00254 -0.00284 4.37419 R15 2.04640 0.00006 0.00000 0.00130 0.00130 2.04770 R16 2.04595 -0.00128 0.00000 -0.00014 -0.00001 2.04593 R17 2.56400 -0.00107 0.00000 0.02825 0.02804 2.59204 R18 2.04567 -0.00002 0.00000 0.00065 0.00065 2.04632 R19 2.04653 0.00001 0.00000 0.00101 0.00101 2.04754 A1 1.97703 0.00020 0.00000 0.00015 -0.00097 1.97606 A2 2.12693 -0.00022 0.00000 -0.01350 -0.01397 2.11296 A3 1.78821 -0.00002 0.00000 -0.01033 -0.01055 1.77766 A4 2.14619 0.00041 0.00000 -0.01067 -0.01367 2.13251 A5 1.71958 0.00314 0.00000 0.03320 0.03353 1.75311 A6 1.50308 0.00493 0.00000 -0.06166 -0.06133 1.44175 A7 2.11019 -0.00009 0.00000 -0.00772 -0.00755 2.10264 A8 2.11885 0.00020 0.00000 -0.01296 -0.01354 2.10531 A9 2.04139 -0.00002 0.00000 0.01714 0.01730 2.05869 A10 2.04142 0.00011 0.00000 0.01716 0.01729 2.05871 A11 2.11856 -0.00003 0.00000 -0.01291 -0.01340 2.10516 A12 2.11045 0.00000 0.00000 -0.00781 -0.00769 2.10276 A13 2.14614 0.00089 0.00000 -0.00945 -0.01153 2.13461 A14 2.12753 -0.00004 0.00000 -0.01242 -0.01282 2.11471 A15 1.71946 0.00327 0.00000 0.03169 0.03196 1.75142 A16 1.97695 -0.00023 0.00000 -0.00149 -0.00339 1.97357 A17 1.78923 -0.00038 0.00000 -0.01466 -0.01477 1.77446 A18 1.50372 0.00074 0.00000 0.06139 0.06234 1.56607 A19 1.50437 -0.00096 0.00000 0.04599 0.04615 1.55052 A20 1.91747 -0.00048 0.00000 0.00301 0.00286 1.92033 A21 1.97361 -0.00010 0.00000 0.06631 0.06625 2.03986 A22 1.72433 0.00039 0.00000 0.00008 0.00082 1.72515 A23 1.99228 -0.00026 0.00000 0.00072 -0.00300 1.98927 A24 2.12726 -0.00072 0.00000 -0.01732 -0.01944 2.10782 A25 2.13156 0.00116 0.00000 -0.01244 -0.01340 2.11816 A26 1.91804 -0.00144 0.00000 0.00023 -0.00016 1.91787 A27 1.50459 0.00025 0.00000 0.04845 0.04901 1.55360 A28 1.50307 0.00102 0.00000 0.06484 0.06591 1.56898 A29 1.72580 -0.00010 0.00000 -0.00393 -0.00281 1.72298 A30 1.22381 0.00036 0.00000 0.04517 0.04504 1.26885 A31 1.97283 -0.00012 0.00000 0.06934 0.06913 2.04196 A32 2.13119 0.00076 0.00000 -0.01320 -0.01467 2.11651 A33 2.12731 -0.00068 0.00000 -0.01719 -0.01934 2.10797 A34 1.99257 -0.00001 0.00000 0.00056 -0.00303 1.98954 D1 1.34782 -0.00133 0.00000 0.01837 0.01883 1.36665 D2 -2.06301 0.00016 0.00000 -0.07930 -0.07893 -2.14193 D3 -0.01748 -0.00032 0.00000 -0.00524 -0.00488 -0.02236 D4 -2.98293 -0.00091 0.00000 0.01732 0.01738 -2.96555 D5 -2.86725 -0.00201 0.00000 0.09855 0.09845 -2.76880 D6 0.45048 -0.00260 0.00000 0.12111 0.12070 0.57119 D7 1.91087 0.00183 0.00000 0.00053 0.00034 1.91121 D8 -1.05458 0.00124 0.00000 0.02309 0.02260 -1.03198 D9 0.96041 0.00013 0.00000 -0.01845 -0.01818 0.94223 D10 -1.03878 0.00037 0.00000 -0.00800 -0.00847 -1.04725 D11 3.09997 -0.00043 0.00000 -0.01290 -0.01320 3.08677 D12 -1.22885 -0.00081 0.00000 -0.01289 -0.01209 -1.24094 D13 3.05514 -0.00058 0.00000 -0.00245 -0.00237 3.05277 D14 0.91071 -0.00138 0.00000 -0.00735 -0.00711 0.90361 D15 -2.13716 -0.00017 0.00000 -0.01278 -0.01439 -2.15155 D16 2.97219 0.00056 0.00000 -0.02655 -0.02655 2.94564 D17 0.00003 0.00006 0.00000 -0.00241 -0.00240 -0.00237 D18 0.00010 0.00000 0.00000 -0.00257 -0.00253 -0.00244 D19 -2.97207 -0.00050 0.00000 0.02157 0.02162 -2.95045 D20 -0.44849 0.00314 0.00000 -0.12092 -0.12054 -0.56903 D21 2.98288 0.00044 0.00000 -0.01894 -0.01879 2.96409 D22 1.05312 -0.00143 0.00000 -0.01869 -0.01815 1.03496 D23 2.86919 0.00261 0.00000 -0.09820 -0.09815 2.77104 D24 0.01738 -0.00009 0.00000 0.00379 0.00360 0.02098 D25 -1.91238 -0.00196 0.00000 0.00403 0.00423 -1.90815 D26 -0.90796 0.00160 0.00000 0.00138 0.00128 -0.90668 D27 -3.05217 0.00090 0.00000 -0.00326 -0.00266 -3.05483 D28 1.23149 0.00105 0.00000 0.00799 0.00723 1.23872 D29 -3.09817 0.00053 0.00000 0.00778 0.00826 -3.08991 D30 1.04081 -0.00017 0.00000 0.00314 0.00432 1.04513 D31 -0.95872 -0.00002 0.00000 0.01439 0.01421 -0.94451 D32 -0.00158 -0.00020 0.00000 0.00305 0.00302 0.00144 D33 0.45635 -0.00085 0.00000 0.00703 0.00650 0.46284 D34 1.71374 -0.00052 0.00000 0.05851 0.05807 1.77181 D35 -1.71322 -0.00020 0.00000 -0.07114 -0.07097 -1.78419 D36 -0.45884 0.00032 0.00000 -0.00275 -0.00220 -0.46103 D37 -0.00091 -0.00033 0.00000 0.00122 0.00128 0.00037 D38 1.25649 0.00000 0.00000 0.05271 0.05285 1.30934 D39 -2.17047 0.00033 0.00000 -0.07694 -0.07619 -2.24666 D40 1.71048 0.00008 0.00000 0.07472 0.07452 1.78499 D41 2.16841 -0.00057 0.00000 0.07869 0.07799 2.24640 D42 -2.85738 -0.00024 0.00000 0.13018 0.12956 -2.72782 D43 -0.00116 0.00008 0.00000 0.00053 0.00052 -0.00064 D44 -1.71641 0.00082 0.00000 -0.05157 -0.05113 -1.76754 D45 -1.25848 0.00016 0.00000 -0.04759 -0.04765 -1.30614 D46 -0.00109 0.00049 0.00000 0.00390 0.00392 0.00283 D47 2.85513 0.00082 0.00000 -0.12575 -0.12512 2.73001 Item Value Threshold Converged? Maximum Force 0.016442 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.079058 0.001800 NO RMS Displacement 0.026006 0.001200 NO Predicted change in Energy= 5.332992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384192 1.411207 0.500976 2 1 0 0.258029 2.480862 0.391291 3 1 0 0.059508 1.038916 1.467340 4 6 0 1.261344 0.717799 -0.291146 5 1 0 1.834108 1.231660 -1.062611 6 6 0 1.268683 -0.704293 -0.291366 7 1 0 1.844817 -1.211986 -1.064363 8 6 0 0.400641 -1.406705 0.502589 9 1 0 0.071694 -1.038927 1.469137 10 1 0 0.282897 -2.477319 0.393458 11 6 0 -1.460565 0.677895 -0.235767 12 1 0 -1.309165 1.233834 -1.153477 13 1 0 -1.967715 1.238201 0.539483 14 6 0 -1.453980 -0.693736 -0.237054 15 1 0 -1.958520 -1.258933 0.536632 16 1 0 -1.297871 -1.246579 -1.155746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082640 0.000000 3 H 1.085301 1.810110 0.000000 4 C 1.370280 2.140269 2.154019 0.000000 5 H 2.139930 2.481605 3.096289 1.089620 0.000000 6 C 2.425999 3.410668 2.755709 1.422111 2.159268 7 H 3.385979 4.274804 3.829283 2.159254 2.443670 8 C 2.817961 3.891773 2.651071 2.425766 3.386096 9 H 2.652951 3.685836 2.077880 2.756800 3.830329 10 H 3.891331 4.958244 3.683346 3.410985 4.275853 11 C 2.117467 2.568551 2.311175 2.722764 3.441685 12 H 2.374055 2.529325 2.963096 2.759968 3.144587 13 H 2.358576 2.553449 2.238362 3.374549 4.125604 14 C 2.890390 3.661129 2.863161 3.060774 3.898746 15 H 3.552354 4.349745 3.196681 3.867843 4.810890 16 H 3.554981 4.325270 3.734508 3.340044 3.994952 6 7 8 9 10 6 C 0.000000 7 H 1.089590 0.000000 8 C 1.370125 2.139836 0.000000 9 H 2.155025 3.097182 1.085210 0.000000 10 H 2.141117 2.483124 1.082584 1.808498 0.000000 11 C 3.059792 3.896636 2.890470 2.863913 3.659367 12 H 3.338394 3.992190 3.555058 3.735013 4.324388 13 H 3.864954 4.807405 3.550493 3.195115 4.346455 14 C 2.723225 3.440216 2.120145 2.314719 2.568162 15 H 3.377580 4.126835 2.364030 2.244936 2.555175 16 H 2.761960 3.144206 2.379214 2.967968 2.532505 11 12 13 14 15 11 C 0.000000 12 H 1.083596 0.000000 13 H 1.082662 1.816541 0.000000 14 C 1.371648 2.139236 2.144602 0.000000 15 H 2.143797 3.080912 2.497153 1.082866 0.000000 16 H 2.139260 2.480440 3.081660 1.083513 1.816798 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 0.383368 1.408532 0.504222 2 1 0 0.265484 2.479015 0.393412 3 1 0 0.045856 1.038268 1.466963 4 6 0 1.264366 0.709433 -0.278574 5 1 0 1.848782 1.219592 -1.043732 6 6 0 1.262281 -0.712676 -0.279014 7 1 0 1.843312 -1.224071 -1.045881 8 6 0 0.381120 -1.409428 0.505420 9 1 0 0.044249 -1.039611 1.468454 10 1 0 0.257462 -2.479223 0.394805 11 6 0 -1.458185 0.687570 -0.252456 12 1 0 -1.293250 1.242620 -1.168369 13 1 0 -1.969912 1.251118 0.517417 14 6 0 -1.460679 -0.684076 -0.253960 15 1 0 -1.977240 -1.246022 0.514141 16 1 0 -1.298373 -1.237814 -1.171038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144187 3.8642126 2.4524775 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 144.1399490031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000019 0.005479 0.003217 Ang= 0.73 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) = 0.113025836517 A.U. after 15 cycles NFock= 14 Conv=0.51D-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 0.002451555 0.005076496 0.004667103 2 1 0.000074226 0.000161892 0.000194750 3 1 0.000231691 -0.000121098 0.000567468 4 6 0.002103929 -0.006121387 -0.003266771 5 1 0.000334521 -0.000117738 0.000157690 6 6 0.001982783 0.006125133 -0.003114674 7 1 0.000384724 0.000106623 0.000189166 8 6 0.001971953 -0.005224535 0.004517833 9 1 0.000266613 0.000311419 0.000490985 10 1 0.000257527 -0.000199623 0.000099600 11 6 -0.005270084 0.003553300 -0.002618730 12 1 0.000371392 0.000349652 -0.000132886 13 1 -0.000261102 0.000057103 0.000347621 14 6 -0.005474269 -0.003435248 -0.002382138 15 1 0.000047815 -0.000148292 0.000323613 16 1 0.000526725 -0.000373698 -0.000040630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006125133 RMS 0.002524575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005604038 RMS 0.001181977 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 --- -0.04054 0.00169 0.00625 0.00858 0.01028 Eigenvalues --- 0.01206 0.01326 0.01505 0.01621 0.01874 Eigenvalues --- 0.02110 0.02325 0.02622 0.02683 0.03102 Eigenvalues --- 0.03414 0.04037 0.04286 0.04641 0.05442 Eigenvalues --- 0.05853 0.06098 0.06619 0.08062 0.09218 Eigenvalues --- 0.10751 0.10966 0.12149 0.21777 0.22646 Eigenvalues --- 0.25005 0.26079 0.26437 0.27070 0.27234 Eigenvalues --- 0.27325 0.27684 0.27910 0.40086 0.60247 Eigenvalues --- 0.61698 0.68972 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D6 D23 1 -0.54215 -0.50545 -0.23556 0.20437 -0.19892 D5 D47 A6 D42 R5 1 0.17096 -0.16624 -0.16468 0.16142 -0.12637 RFO step: Lambda0=4.845238099D-04 Lambda=-5.00739137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00980515 RMS(Int)= 0.00019349 Iteration 2 RMS(Cart)= 0.00013809 RMS(Int)= 0.00010486 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04589 0.00013 0.00000 -0.00061 -0.00061 2.04529 R2 2.05092 0.00014 0.00000 0.00053 0.00071 2.05163 R3 2.58945 0.00510 0.00000 0.01905 0.01907 2.60853 R4 4.00143 0.00382 0.00000 -0.03589 -0.03586 3.96557 R5 4.36749 0.00134 0.00000 0.03829 0.03811 4.40560 R6 4.22989 0.00084 0.00000 0.07904 0.07912 4.30901 R7 2.05908 0.00001 0.00000 0.00013 0.00013 2.05921 R8 2.68740 -0.00277 0.00000 -0.02513 -0.02511 2.66229 R9 2.05903 0.00002 0.00000 0.00023 0.00023 2.05926 R10 2.58916 0.00499 0.00000 0.01909 0.01910 2.60826 R11 2.05075 -0.00001 0.00000 0.00089 0.00106 2.05181 R12 2.04579 0.00016 0.00000 -0.00065 -0.00065 2.04514 R13 4.00649 0.00426 0.00000 -0.03764 -0.03763 3.96886 R14 4.37419 0.00146 0.00000 0.03008 0.02998 4.40417 R15 2.04770 0.00034 0.00000 -0.00010 -0.00010 2.04760 R16 2.04593 0.00014 0.00000 0.00063 0.00061 2.04654 R17 2.59204 0.00560 0.00000 0.02093 0.02091 2.61295 R18 2.04632 0.00029 0.00000 0.00032 0.00032 2.04664 R19 2.04754 0.00030 0.00000 -0.00005 -0.00005 2.04750 A1 1.97606 -0.00009 0.00000 0.00116 0.00085 1.97691 A2 2.11296 0.00021 0.00000 -0.00462 -0.00470 2.10826 A3 1.77766 0.00011 0.00000 0.00227 0.00224 1.77989 A4 2.13251 0.00009 0.00000 -0.00798 -0.00817 2.12434 A5 1.75311 0.00035 0.00000 -0.00661 -0.00663 1.74648 A6 1.44175 0.00118 0.00000 -0.03298 -0.03297 1.40878 A7 2.10264 -0.00007 0.00000 -0.00657 -0.00659 2.09606 A8 2.10531 0.00055 0.00000 0.00004 0.00002 2.10533 A9 2.05869 -0.00038 0.00000 0.00820 0.00819 2.06689 A10 2.05871 -0.00037 0.00000 0.00817 0.00817 2.06687 A11 2.10516 0.00057 0.00000 0.00026 0.00023 2.10539 A12 2.10276 -0.00008 0.00000 -0.00669 -0.00670 2.09606 A13 2.13461 0.00000 0.00000 -0.00968 -0.00990 2.12471 A14 2.11471 0.00020 0.00000 -0.00583 -0.00590 2.10880 A15 1.75142 0.00033 0.00000 -0.00633 -0.00635 1.74508 A16 1.97357 0.00002 0.00000 0.00361 0.00325 1.97682 A17 1.77446 0.00019 0.00000 0.00722 0.00720 1.78166 A18 1.56607 0.00013 0.00000 0.01519 0.01535 1.58141 A19 1.55052 -0.00021 0.00000 0.02095 0.02092 1.57145 A20 1.92033 -0.00040 0.00000 -0.00195 -0.00195 1.91837 A21 2.03986 -0.00007 0.00000 0.01256 0.01247 2.05234 A22 1.72515 -0.00007 0.00000 -0.00284 -0.00273 1.72242 A23 1.98927 -0.00011 0.00000 0.00158 0.00125 1.99052 A24 2.10782 -0.00011 0.00000 -0.00406 -0.00424 2.10358 A25 2.11816 0.00040 0.00000 -0.01015 -0.01026 2.10790 A26 1.91787 -0.00053 0.00000 0.00171 0.00170 1.91958 A27 1.55360 0.00008 0.00000 0.01575 0.01572 1.56931 A28 1.56898 0.00011 0.00000 0.01167 0.01181 1.58078 A29 1.72298 -0.00018 0.00000 -0.00075 -0.00068 1.72230 A30 1.26885 0.00011 0.00000 0.01787 0.01800 1.28685 A31 2.04196 -0.00014 0.00000 0.01028 0.01021 2.05217 A32 2.11651 0.00032 0.00000 -0.00850 -0.00859 2.10792 A33 2.10797 -0.00010 0.00000 -0.00408 -0.00424 2.10373 A34 1.98954 -0.00008 0.00000 0.00165 0.00143 1.99097 D1 1.36665 -0.00016 0.00000 0.02295 0.02295 1.38960 D2 -2.14193 0.00048 0.00000 -0.01051 -0.01053 -2.15247 D3 -0.02236 0.00008 0.00000 0.00707 0.00706 -0.01529 D4 -2.96555 -0.00052 0.00000 -0.00376 -0.00374 -2.96930 D5 -2.76880 -0.00055 0.00000 0.04201 0.04198 -2.72682 D6 0.57119 -0.00114 0.00000 0.03118 0.03117 0.60236 D7 1.91121 0.00055 0.00000 0.00320 0.00317 1.91438 D8 -1.03198 -0.00005 0.00000 -0.00763 -0.00764 -1.03963 D9 0.94223 -0.00003 0.00000 -0.00432 -0.00431 0.93792 D10 -1.04725 0.00008 0.00000 -0.00523 -0.00539 -1.05264 D11 3.08677 -0.00018 0.00000 -0.00264 -0.00273 3.08405 D12 -1.24094 -0.00043 0.00000 0.00241 0.00252 -1.23842 D13 3.05277 -0.00032 0.00000 0.00150 0.00144 3.05421 D14 0.90361 -0.00059 0.00000 0.00409 0.00410 0.90770 D15 -2.15155 -0.00018 0.00000 -0.00618 -0.00618 -2.15773 D16 2.94564 0.00063 0.00000 0.01239 0.01245 2.95808 D17 -0.00237 -0.00001 0.00000 0.00308 0.00308 0.00070 D18 -0.00244 0.00002 0.00000 0.00345 0.00344 0.00101 D19 -2.95045 -0.00062 0.00000 -0.00586 -0.00593 -2.95637 D20 -0.56903 0.00124 0.00000 -0.03149 -0.03147 -0.60050 D21 2.96409 0.00054 0.00000 0.00484 0.00482 2.96891 D22 1.03496 -0.00002 0.00000 0.00285 0.00285 1.03782 D23 2.77104 0.00061 0.00000 -0.04270 -0.04266 2.72837 D24 0.02098 -0.00009 0.00000 -0.00637 -0.00638 0.01460 D25 -1.90815 -0.00065 0.00000 -0.00836 -0.00834 -1.91649 D26 -0.90668 0.00067 0.00000 -0.00353 -0.00355 -0.91023 D27 -3.05483 0.00041 0.00000 -0.00130 -0.00129 -3.05612 D28 1.23872 0.00049 0.00000 -0.00256 -0.00263 1.23609 D29 -3.08991 0.00026 0.00000 0.00255 0.00265 -3.08727 D30 1.04513 -0.00001 0.00000 0.00478 0.00491 1.05003 D31 -0.94451 0.00008 0.00000 0.00352 0.00357 -0.94095 D32 0.00144 -0.00006 0.00000 0.00025 0.00024 0.00169 D33 0.46284 -0.00019 0.00000 -0.00326 -0.00349 0.45935 D34 1.77181 -0.00017 0.00000 0.01724 0.01708 1.78889 D35 -1.78419 0.00021 0.00000 -0.01366 -0.01375 -1.79794 D36 -0.46103 0.00002 0.00000 0.00449 0.00472 -0.45631 D37 0.00037 -0.00012 0.00000 0.00098 0.00098 0.00135 D38 1.30934 -0.00010 0.00000 0.02147 0.02156 1.33089 D39 -2.24666 0.00029 0.00000 -0.00943 -0.00928 -2.25594 D40 1.78499 -0.00022 0.00000 0.01613 0.01621 1.80120 D41 2.24640 -0.00036 0.00000 0.01262 0.01247 2.25887 D42 -2.72782 -0.00033 0.00000 0.03311 0.03305 -2.69478 D43 -0.00064 0.00005 0.00000 0.00222 0.00221 0.00157 D44 -1.76754 0.00028 0.00000 -0.02000 -0.01985 -1.78739 D45 -1.30614 0.00014 0.00000 -0.02351 -0.02359 -1.32972 D46 0.00283 0.00017 0.00000 -0.00302 -0.00301 -0.00018 D47 2.73001 0.00055 0.00000 -0.03392 -0.03384 2.69617 Item Value Threshold Converged? Maximum Force 0.005604 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.042556 0.001800 NO RMS Displacement 0.009813 0.001200 NO Predicted change in Energy=-9.232419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374862 1.409084 0.504052 2 1 0 0.253779 2.478844 0.392839 3 1 0 0.082028 1.043847 1.483616 4 6 0 1.254864 0.710343 -0.297685 5 1 0 1.828102 1.231834 -1.063757 6 6 0 1.262675 -0.698459 -0.296993 7 1 0 1.842451 -1.214309 -1.061997 8 6 0 0.390028 -1.406134 0.504707 9 1 0 0.090872 -1.042729 1.483143 10 1 0 0.280296 -2.477156 0.394617 11 6 0 -1.450180 0.684822 -0.236441 12 1 0 -1.308578 1.236875 -1.157993 13 1 0 -1.980672 1.235239 0.530677 14 6 0 -1.442469 -0.697870 -0.237777 15 1 0 -1.966663 -1.255697 0.528394 16 1 0 -1.293298 -1.246638 -1.160028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082319 0.000000 3 H 1.085676 1.810665 0.000000 4 C 1.380372 2.146297 2.158658 0.000000 5 H 2.145076 2.480967 3.094062 1.089688 0.000000 6 C 2.423143 3.404261 2.756833 1.408824 2.152595 7 H 3.389472 4.275489 3.831253 2.152606 2.446186 8 C 2.815259 3.888976 2.656226 2.423066 3.389250 9 H 2.655308 3.690092 2.086596 2.756717 3.831228 10 H 3.888930 4.956071 3.690893 3.404293 4.275414 11 C 2.098490 2.553034 2.331342 2.705857 3.425026 12 H 2.371923 2.527553 2.991511 2.754741 3.138099 13 H 2.362091 2.560922 2.280231 3.380887 4.129043 14 C 2.879628 3.656015 2.884590 3.043396 3.886211 15 H 3.547448 4.346899 3.224513 3.863412 4.808637 16 H 3.550321 4.322506 3.758550 3.326640 3.986882 6 7 8 9 10 6 C 0.000000 7 H 1.089712 0.000000 8 C 1.380232 2.144968 0.000000 9 H 2.158826 3.094383 1.085769 0.000000 10 H 2.146428 2.481297 1.082242 1.810621 0.000000 11 C 3.045770 3.889686 2.882319 2.883790 3.659356 12 H 3.331393 3.993307 3.554621 3.759076 4.327718 13 H 3.865686 4.811774 3.549331 3.222985 4.348835 14 C 2.705792 3.425893 2.100230 2.330586 2.556110 15 H 3.379408 4.128002 2.361607 2.278234 2.560993 16 H 2.752876 3.137447 2.372840 2.990629 2.531264 11 12 13 14 15 11 C 0.000000 12 H 1.083545 0.000000 13 H 1.082983 1.817503 0.000000 14 C 1.382714 2.146616 2.148743 0.000000 15 H 2.148800 3.080566 2.490976 1.083036 0.000000 16 H 2.146663 2.483560 3.080695 1.083488 1.817765 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 0.357677 1.410874 0.508587 2 1 0 0.232093 2.480002 0.396296 3 1 0 0.055432 1.043693 1.484558 4 6 0 1.250746 0.717212 -0.283050 5 1 0 1.830035 1.242088 -1.042227 6 6 0 1.266197 -0.691527 -0.282696 7 1 0 1.857642 -1.203942 -1.041046 8 6 0 0.388119 -1.404221 0.508560 9 1 0 0.075610 -1.042805 1.483553 10 1 0 0.285494 -2.475781 0.396872 11 6 0 -1.454649 0.676994 -0.253354 12 1 0 -1.305314 1.230146 -1.173024 13 1 0 -1.997028 1.224243 0.507695 14 6 0 -1.439417 -0.705635 -0.255021 15 1 0 -1.969470 -1.266580 0.504816 16 1 0 -1.276529 -1.253246 -1.175638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4096407 3.8948956 2.4693937 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 144.1963315743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000105 0.000464 -0.005885 Ang= -0.68 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) = 0.112740322660 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.005706123 0.000697225 0.000531076 2 1 0.000100128 0.000093479 0.000129361 3 1 0.000319150 0.000003605 0.000269973 4 6 0.002362924 -0.003433299 -0.002263006 5 1 0.000252722 0.000033426 0.000167129 6 6 0.002348076 0.003461736 -0.002281518 7 1 0.000241147 -0.000028892 0.000155949 8 6 -0.005744149 -0.000636290 0.000623544 9 1 0.000399200 -0.000038842 0.000253338 10 1 0.000082034 -0.000084163 0.000092714 11 6 0.003360477 0.005410906 0.001404453 12 1 -0.000230944 -0.000018474 -0.000243670 13 1 -0.000391198 -0.000010474 0.000009310 14 6 0.003261972 -0.005476293 0.001437559 15 1 -0.000401513 0.000017750 -0.000043857 16 1 -0.000253902 0.000008600 -0.000242356 ------------------------------------------------------------------- Cartesian Forces: Max 0.005744149 RMS 0.002034793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004319788 RMS 0.000823559 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07562 0.00172 0.00790 0.00914 0.01032 Eigenvalues --- 0.01284 0.01413 0.01521 0.01693 0.01908 Eigenvalues --- 0.02111 0.02388 0.02645 0.02866 0.03268 Eigenvalues --- 0.03414 0.04074 0.04281 0.04738 0.05447 Eigenvalues --- 0.05844 0.06226 0.06638 0.08056 0.09212 Eigenvalues --- 0.10753 0.10970 0.12146 0.21746 0.22622 Eigenvalues --- 0.24990 0.26078 0.26435 0.27067 0.27232 Eigenvalues --- 0.27314 0.27684 0.27907 0.39574 0.60244 Eigenvalues --- 0.61671 0.67868 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 0.54194 0.49842 0.22910 0.21355 -0.19789 D5 A6 D47 D42 R8 1 -0.18449 0.18211 0.15613 -0.14798 0.13362 RFO step: Lambda0=3.779232261D-04 Lambda=-1.11554095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515580 RMS(Int)= 0.00004219 Iteration 2 RMS(Cart)= 0.00003187 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04529 0.00007 0.00000 -0.00064 -0.00064 2.04464 R2 2.05163 0.00021 0.00000 -0.00030 -0.00025 2.05138 R3 2.60853 0.00380 0.00000 -0.00187 -0.00186 2.60666 R4 3.96557 -0.00239 0.00000 0.03189 0.03190 3.99748 R5 4.40560 -0.00062 0.00000 -0.00362 -0.00364 4.40195 R6 4.30901 -0.00012 0.00000 -0.01934 -0.01935 4.28967 R7 2.05921 0.00003 0.00000 0.00009 0.00009 2.05930 R8 2.66229 -0.00154 0.00000 0.00431 0.00431 2.66660 R9 2.05926 0.00003 0.00000 0.00006 0.00006 2.05932 R10 2.60826 0.00386 0.00000 -0.00163 -0.00163 2.60663 R11 2.05181 0.00024 0.00000 -0.00040 -0.00038 2.05143 R12 2.04514 0.00007 0.00000 -0.00056 -0.00056 2.04458 R13 3.96886 -0.00270 0.00000 0.02982 0.02983 3.99869 R14 4.40417 -0.00042 0.00000 0.00309 0.00308 4.40724 R15 2.04760 0.00017 0.00000 -0.00031 -0.00031 2.04730 R16 2.04654 0.00032 0.00000 -0.00015 -0.00015 2.04639 R17 2.61295 0.00432 0.00000 -0.00248 -0.00248 2.61047 R18 2.04664 0.00015 0.00000 -0.00034 -0.00034 2.04630 R19 2.04750 0.00017 0.00000 -0.00024 -0.00024 2.04726 A1 1.97691 -0.00004 0.00000 0.00150 0.00147 1.97838 A2 2.10826 0.00007 0.00000 0.00291 0.00289 2.11116 A3 1.77989 0.00005 0.00000 0.00332 0.00332 1.78321 A4 2.12434 -0.00023 0.00000 0.00165 0.00157 2.12591 A5 1.74648 -0.00030 0.00000 -0.00174 -0.00176 1.74472 A6 1.40878 -0.00075 0.00000 0.01549 0.01551 1.42429 A7 2.09606 0.00002 0.00000 0.00070 0.00069 2.09675 A8 2.10533 0.00003 0.00000 0.00217 0.00217 2.10750 A9 2.06689 -0.00004 0.00000 -0.00193 -0.00193 2.06495 A10 2.06687 -0.00006 0.00000 -0.00201 -0.00201 2.06487 A11 2.10539 0.00007 0.00000 0.00217 0.00216 2.10755 A12 2.09606 0.00000 0.00000 0.00070 0.00070 2.09675 A13 2.12471 -0.00034 0.00000 0.00078 0.00074 2.12545 A14 2.10880 0.00002 0.00000 0.00250 0.00249 2.11129 A15 1.74508 -0.00027 0.00000 -0.00119 -0.00120 1.74387 A16 1.97682 0.00002 0.00000 0.00186 0.00182 1.97864 A17 1.78166 0.00004 0.00000 0.00043 0.00043 1.78209 A18 1.58141 0.00002 0.00000 -0.00998 -0.00994 1.57147 A19 1.57145 0.00026 0.00000 -0.00843 -0.00844 1.56301 A20 1.91837 0.00000 0.00000 0.00023 0.00023 1.91861 A21 2.05234 0.00018 0.00000 -0.00959 -0.00962 2.04272 A22 1.72242 -0.00015 0.00000 -0.00008 -0.00004 1.72238 A23 1.99052 0.00010 0.00000 0.00289 0.00279 1.99331 A24 2.10358 0.00003 0.00000 0.00250 0.00245 2.10603 A25 2.10790 -0.00023 0.00000 0.00224 0.00221 2.11011 A26 1.91958 0.00000 0.00000 -0.00192 -0.00192 1.91766 A27 1.56931 0.00016 0.00000 -0.00568 -0.00568 1.56363 A28 1.58078 0.00004 0.00000 -0.00869 -0.00866 1.57212 A29 1.72230 -0.00018 0.00000 -0.00147 -0.00145 1.72085 A30 1.28685 0.00016 0.00000 -0.00488 -0.00488 1.28197 A31 2.05217 0.00019 0.00000 -0.00909 -0.00910 2.04307 A32 2.10792 -0.00014 0.00000 0.00243 0.00240 2.11032 A33 2.10373 0.00002 0.00000 0.00238 0.00233 2.10606 A34 1.99097 0.00004 0.00000 0.00203 0.00197 1.99294 D1 1.38960 0.00024 0.00000 -0.00436 -0.00436 1.38524 D2 -2.15247 -0.00025 0.00000 0.01199 0.01197 -2.14049 D3 -0.01529 0.00001 0.00000 0.00241 0.00242 -0.01288 D4 -2.96930 -0.00003 0.00000 -0.00324 -0.00325 -2.97254 D5 -2.72682 0.00057 0.00000 -0.01480 -0.01479 -2.74161 D6 0.60236 0.00053 0.00000 -0.02046 -0.02046 0.58191 D7 1.91438 -0.00010 0.00000 0.00649 0.00648 1.92086 D8 -1.03963 -0.00014 0.00000 0.00083 0.00081 -1.03881 D9 0.93792 0.00004 0.00000 0.00422 0.00423 0.94215 D10 -1.05264 -0.00006 0.00000 0.00149 0.00147 -1.05117 D11 3.08405 0.00008 0.00000 0.00264 0.00263 3.08668 D12 -1.23842 0.00005 0.00000 0.00052 0.00056 -1.23787 D13 3.05421 -0.00005 0.00000 -0.00221 -0.00221 3.05200 D14 0.90770 0.00010 0.00000 -0.00106 -0.00104 0.90666 D15 -2.15773 -0.00001 0.00000 0.00292 0.00287 -2.15486 D16 2.95808 0.00004 0.00000 0.00340 0.00340 2.96148 D17 0.00070 -0.00001 0.00000 -0.00196 -0.00197 -0.00126 D18 0.00101 -0.00001 0.00000 -0.00243 -0.00243 -0.00143 D19 -2.95637 -0.00006 0.00000 -0.00780 -0.00780 -2.96417 D20 -0.60050 -0.00072 0.00000 0.01847 0.01847 -0.58203 D21 2.96891 0.00012 0.00000 0.00364 0.00364 2.97255 D22 1.03782 0.00025 0.00000 0.00292 0.00293 1.04075 D23 2.72837 -0.00076 0.00000 0.01330 0.01329 2.74167 D24 0.01460 0.00007 0.00000 -0.00153 -0.00154 0.01307 D25 -1.91649 0.00020 0.00000 -0.00225 -0.00224 -1.91873 D26 -0.91023 -0.00012 0.00000 0.00145 0.00144 -0.90879 D27 -3.05612 -0.00004 0.00000 0.00171 0.00171 -3.05440 D28 1.23609 -0.00008 0.00000 -0.00024 -0.00025 1.23584 D29 -3.08727 -0.00006 0.00000 -0.00096 -0.00095 -3.08822 D30 1.05003 0.00003 0.00000 -0.00070 -0.00068 1.04935 D31 -0.94095 -0.00002 0.00000 -0.00265 -0.00265 -0.94359 D32 0.00169 0.00002 0.00000 -0.00060 -0.00061 0.00108 D33 0.45935 0.00008 0.00000 -0.00139 -0.00143 0.45792 D34 1.78889 0.00016 0.00000 -0.00790 -0.00793 1.78097 D35 -1.79794 -0.00003 0.00000 0.01053 0.01052 -1.78743 D36 -0.45631 -0.00006 0.00000 -0.00054 -0.00050 -0.45681 D37 0.00135 0.00000 0.00000 -0.00133 -0.00132 0.00003 D38 1.33089 0.00007 0.00000 -0.00784 -0.00782 1.32308 D39 -2.25594 -0.00012 0.00000 0.01059 0.01062 -2.24532 D40 1.80120 0.00007 0.00000 -0.01181 -0.01180 1.78940 D41 2.25887 0.00012 0.00000 -0.01260 -0.01262 2.24624 D42 -2.69478 0.00020 0.00000 -0.01911 -0.01912 -2.71390 D43 0.00157 0.00001 0.00000 -0.00068 -0.00068 0.00089 D44 -1.78739 -0.00018 0.00000 0.00881 0.00882 -1.77856 D45 -1.32972 -0.00013 0.00000 0.00801 0.00800 -1.32172 D46 -0.00018 -0.00005 0.00000 0.00150 0.00150 0.00132 D47 2.69617 -0.00024 0.00000 0.01993 0.01994 2.71611 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.020056 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy= 1.340479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381144 1.413014 0.504594 2 1 0 0.262445 2.483072 0.397052 3 1 0 0.074139 1.041625 1.477333 4 6 0 1.257122 0.712010 -0.297878 5 1 0 1.834155 1.231718 -1.062377 6 6 0 1.263907 -0.699078 -0.298020 7 1 0 1.844848 -1.212984 -1.063492 8 6 0 0.395764 -1.408685 0.505373 9 1 0 0.086782 -1.040140 1.478596 10 1 0 0.287178 -2.479785 0.397837 11 6 0 -1.460049 0.683162 -0.238458 12 1 0 -1.309627 1.237049 -1.157316 13 1 0 -1.981000 1.236199 0.533186 14 6 0 -1.453082 -0.698220 -0.239288 15 1 0 -1.969355 -1.257586 0.530873 16 1 0 -1.296271 -1.249474 -1.158639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081978 0.000000 3 H 1.085543 1.811141 0.000000 4 C 1.379385 2.146851 2.158580 0.000000 5 H 2.144646 2.483162 3.095791 1.089735 0.000000 6 C 2.425777 3.407657 2.756352 1.411104 2.153462 7 H 3.390750 4.277618 3.830726 2.153413 2.444726 8 C 2.821738 3.895546 2.655592 2.425798 3.390949 9 H 2.655804 3.689663 2.081804 2.756009 3.830300 10 H 3.895396 4.962918 3.689313 3.407692 4.277922 11 C 2.115373 2.571096 2.329413 2.717973 3.439700 12 H 2.377313 2.537724 2.982344 2.757263 3.145219 13 H 2.368926 2.570267 2.269993 3.383914 4.135366 14 C 2.893969 3.669957 2.882057 3.055714 3.899752 15 H 3.557759 4.357908 3.218389 3.869921 4.816822 16 H 3.559341 4.333782 3.751734 3.332888 3.995641 6 7 8 9 10 6 C 0.000000 7 H 1.089743 0.000000 8 C 1.379367 2.144639 0.000000 9 H 2.158312 3.095623 1.085569 0.000000 10 H 2.146889 2.483264 1.081947 1.811292 0.000000 11 C 3.055171 3.898512 2.893640 2.882834 3.669047 12 H 3.333175 3.995269 3.559888 3.752810 4.333952 13 H 3.868543 4.815080 3.556009 3.217335 4.355627 14 C 2.717624 3.438115 2.116014 2.332213 2.570682 15 H 3.384225 4.134263 2.370078 2.274459 2.569710 16 H 2.756468 3.142772 2.378501 2.985241 2.538423 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.082901 1.818940 0.000000 14 C 1.381400 2.146770 2.148812 0.000000 15 H 2.148899 3.083574 2.493814 1.082856 0.000000 16 H 2.146774 2.486559 3.083780 1.083363 1.818669 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 0.381791 1.410524 0.508750 2 1 0 0.271062 2.481314 0.400010 3 1 0 0.062289 1.041138 1.478222 4 6 0 1.261593 0.703907 -0.284563 5 1 0 1.849879 1.219890 -1.042986 6 6 0 1.259361 -0.707195 -0.284679 7 1 0 1.844958 -1.224831 -1.044066 8 6 0 0.378369 -1.411212 0.509592 9 1 0 0.061614 -1.040665 1.479552 10 1 0 0.264066 -2.481599 0.400896 11 6 0 -1.456178 0.692428 -0.253489 12 1 0 -1.292643 1.245309 -1.170711 13 1 0 -1.981605 1.248810 0.512697 14 6 0 -1.458032 -0.688971 -0.254290 15 1 0 -1.985874 -1.244999 0.510427 16 1 0 -1.295167 -1.241248 -1.171972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987043 3.8647693 2.4541681 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 144.0389821022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000163 -0.000798 0.005859 Ang= 0.68 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) = 0.112860411362 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 0.000332829 0.000096164 0.000224018 2 1 -0.000053807 -0.000036027 -0.000032035 3 1 0.000093117 0.000001207 0.000052990 4 6 -0.000018981 0.000381550 -0.000033418 5 1 -0.000014793 0.000011081 -0.000015021 6 6 0.000012015 -0.000383408 -0.000037682 7 1 0.000008642 -0.000013158 0.000003359 8 6 0.000278583 -0.000093571 0.000176654 9 1 -0.000001763 -0.000007115 -0.000006064 10 1 -0.000042985 0.000025227 -0.000016327 11 6 -0.000432774 -0.000130527 -0.000204043 12 1 0.000051720 -0.000006997 0.000043180 13 1 0.000014721 -0.000005589 -0.000042639 14 6 -0.000370532 0.000147329 -0.000160859 15 1 0.000081761 0.000004612 0.000010619 16 1 0.000062248 0.000009221 0.000037269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432774 RMS 0.000148143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365044 RMS 0.000056547 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 --- -0.08213 0.00173 0.00813 0.00931 0.01036 Eigenvalues --- 0.01304 0.01448 0.01535 0.01713 0.01887 Eigenvalues --- 0.02113 0.02429 0.02645 0.02906 0.03357 Eigenvalues --- 0.03469 0.04112 0.04279 0.04729 0.05453 Eigenvalues --- 0.05849 0.06222 0.06638 0.08057 0.09184 Eigenvalues --- 0.10752 0.10970 0.12148 0.21762 0.22633 Eigenvalues --- 0.24994 0.26078 0.26435 0.27068 0.27231 Eigenvalues --- 0.27309 0.27684 0.27907 0.39544 0.60247 Eigenvalues --- 0.61666 0.67750 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 0.54243 0.50226 0.22457 0.21097 -0.19505 A6 D5 D47 D42 R8 1 0.18460 -0.18281 0.15574 -0.14661 0.14255 RFO step: Lambda0=1.885371651D-06 Lambda=-2.19140498D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109747 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04452 R2 2.05138 -0.00002 0.00000 0.00003 0.00003 2.05141 R3 2.60666 0.00000 0.00000 0.00073 0.00073 2.60739 R4 3.99748 0.00024 0.00000 -0.00150 -0.00150 3.99598 R5 4.40195 0.00012 0.00000 0.00480 0.00480 4.40675 R6 4.28967 0.00007 0.00000 0.00674 0.00674 4.29640 R7 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R8 2.66660 0.00037 0.00000 0.00012 0.00012 2.66672 R9 2.05932 0.00001 0.00000 -0.00015 -0.00015 2.05916 R10 2.60663 0.00001 0.00000 0.00075 0.00075 2.60737 R11 2.05143 -0.00002 0.00000 0.00000 0.00000 2.05143 R12 2.04458 -0.00002 0.00000 -0.00007 -0.00007 2.04451 R13 3.99869 0.00023 0.00000 -0.00233 -0.00233 3.99636 R14 4.40724 0.00005 0.00000 0.00051 0.00051 4.40776 R15 2.04730 -0.00003 0.00000 -0.00010 -0.00010 2.04719 R16 2.04639 -0.00006 0.00000 -0.00018 -0.00018 2.04620 R17 2.61047 -0.00005 0.00000 0.00072 0.00072 2.61118 R18 2.04630 -0.00003 0.00000 -0.00011 -0.00011 2.04619 R19 2.04726 -0.00003 0.00000 -0.00006 -0.00006 2.04719 A1 1.97838 0.00001 0.00000 0.00027 0.00027 1.97865 A2 2.11116 -0.00001 0.00000 0.00008 0.00008 2.11124 A3 1.78321 -0.00003 0.00000 -0.00201 -0.00201 1.78120 A4 2.12591 0.00002 0.00000 -0.00060 -0.00060 2.12531 A5 1.74472 0.00003 0.00000 -0.00049 -0.00050 1.74422 A6 1.42429 0.00004 0.00000 -0.00356 -0.00355 1.42073 A7 2.09675 0.00001 0.00000 0.00016 0.00016 2.09690 A8 2.10750 -0.00003 0.00000 -0.00068 -0.00068 2.10682 A9 2.06495 0.00002 0.00000 0.00046 0.00046 2.06541 A10 2.06487 0.00004 0.00000 0.00055 0.00055 2.06542 A11 2.10755 -0.00005 0.00000 -0.00079 -0.00079 2.10677 A12 2.09675 0.00001 0.00000 0.00019 0.00019 2.09694 A13 2.12545 0.00002 0.00000 -0.00027 -0.00027 2.12518 A14 2.11129 -0.00001 0.00000 -0.00004 -0.00004 2.11126 A15 1.74387 0.00003 0.00000 0.00020 0.00020 1.74408 A16 1.97864 0.00001 0.00000 -0.00001 -0.00001 1.97863 A17 1.78209 -0.00003 0.00000 -0.00076 -0.00076 1.78133 A18 1.57147 -0.00001 0.00000 0.00058 0.00058 1.57205 A19 1.56301 -0.00003 0.00000 0.00028 0.00028 1.56329 A20 1.91861 0.00000 0.00000 -0.00065 -0.00065 1.91795 A21 2.04272 -0.00003 0.00000 0.00034 0.00034 2.04306 A22 1.72238 0.00000 0.00000 -0.00115 -0.00114 1.72124 A23 1.99331 0.00000 0.00000 0.00017 0.00017 1.99348 A24 2.10603 0.00002 0.00000 -0.00023 -0.00023 2.10580 A25 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A26 1.91766 0.00002 0.00000 0.00017 0.00017 1.91783 A27 1.56363 -0.00004 0.00000 -0.00005 -0.00005 1.56358 A28 1.57212 -0.00002 0.00000 -0.00010 -0.00009 1.57203 A29 1.72085 0.00002 0.00000 0.00001 0.00001 1.72087 A30 1.28197 -0.00002 0.00000 0.00006 0.00006 1.28203 A31 2.04307 -0.00004 0.00000 -0.00004 -0.00004 2.04302 A32 2.11032 0.00000 0.00000 -0.00013 -0.00013 2.11019 A33 2.10606 0.00001 0.00000 -0.00029 -0.00029 2.10577 A34 1.99294 0.00000 0.00000 0.00044 0.00044 1.99338 D1 1.38524 -0.00004 0.00000 -0.00087 -0.00087 1.38437 D2 -2.14049 0.00002 0.00000 -0.00153 -0.00153 -2.14202 D3 -0.01288 0.00003 0.00000 0.00063 0.00063 -0.01225 D4 -2.97254 0.00003 0.00000 0.00099 0.00099 -2.97155 D5 -2.74161 -0.00004 0.00000 0.00131 0.00131 -2.74030 D6 0.58191 -0.00003 0.00000 0.00167 0.00167 0.58358 D7 1.92086 0.00000 0.00000 -0.00218 -0.00218 1.91867 D8 -1.03881 0.00000 0.00000 -0.00182 -0.00182 -1.04063 D9 0.94215 0.00000 0.00000 0.00112 0.00112 0.94327 D10 -1.05117 0.00000 0.00000 0.00096 0.00096 -1.05021 D11 3.08668 0.00001 0.00000 0.00097 0.00097 3.08765 D12 -1.23787 0.00001 0.00000 0.00196 0.00196 -1.23591 D13 3.05200 0.00002 0.00000 0.00179 0.00179 3.05379 D14 0.90666 0.00003 0.00000 0.00181 0.00181 0.90847 D15 -2.15486 0.00001 0.00000 0.00155 0.00155 -2.15331 D16 2.96148 0.00000 0.00000 0.00106 0.00106 2.96254 D17 -0.00126 0.00001 0.00000 0.00132 0.00132 0.00006 D18 -0.00143 0.00001 0.00000 0.00145 0.00145 0.00002 D19 -2.96417 0.00002 0.00000 0.00171 0.00171 -2.96246 D20 -0.58203 0.00004 0.00000 -0.00187 -0.00187 -0.58391 D21 2.97255 -0.00004 0.00000 -0.00096 -0.00096 2.97159 D22 1.04075 -0.00002 0.00000 -0.00015 -0.00015 1.04061 D23 2.74167 0.00005 0.00000 -0.00164 -0.00164 2.74002 D24 0.01307 -0.00003 0.00000 -0.00073 -0.00073 0.01234 D25 -1.91873 -0.00002 0.00000 0.00008 0.00008 -1.91865 D26 -0.90879 -0.00003 0.00000 -0.00034 -0.00034 -0.90913 D27 -3.05440 -0.00001 0.00000 -0.00022 -0.00022 -3.05463 D28 1.23584 -0.00002 0.00000 -0.00066 -0.00066 1.23518 D29 -3.08822 -0.00002 0.00000 -0.00011 -0.00011 -3.08832 D30 1.04935 -0.00001 0.00000 0.00002 0.00002 1.04937 D31 -0.94359 -0.00001 0.00000 -0.00042 -0.00042 -0.94402 D32 0.00108 0.00000 0.00000 -0.00070 -0.00070 0.00038 D33 0.45792 -0.00002 0.00000 -0.00079 -0.00079 0.45714 D34 1.78097 -0.00003 0.00000 -0.00071 -0.00071 1.78026 D35 -1.78743 0.00000 0.00000 -0.00055 -0.00055 -1.78798 D36 -0.45681 0.00002 0.00000 0.00018 0.00018 -0.45663 D37 0.00003 0.00000 0.00000 0.00009 0.00009 0.00012 D38 1.32308 -0.00001 0.00000 0.00016 0.00016 1.32324 D39 -2.24532 0.00002 0.00000 0.00033 0.00033 -2.24499 D40 1.78940 -0.00001 0.00000 -0.00053 -0.00053 1.78887 D41 2.24624 -0.00002 0.00000 -0.00062 -0.00062 2.24562 D42 -2.71390 -0.00004 0.00000 -0.00054 -0.00054 -2.71444 D43 0.00089 0.00000 0.00000 -0.00038 -0.00038 0.00051 D44 -1.77856 0.00003 0.00000 -0.00061 -0.00061 -1.77917 D45 -1.32172 0.00002 0.00000 -0.00070 -0.00070 -1.32242 D46 0.00132 0.00000 0.00000 -0.00062 -0.00062 0.00070 D47 2.71611 0.00004 0.00000 -0.00046 -0.00046 2.71565 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004530 0.001800 NO RMS Displacement 0.001098 0.001200 YES Predicted change in Energy=-1.530118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380706 1.412225 0.505447 2 1 0 0.260296 2.482020 0.397831 3 1 0 0.076536 1.040466 1.478953 4 6 0 1.256708 0.712010 -0.298351 5 1 0 1.832332 1.232207 -1.063476 6 6 0 1.263950 -0.699141 -0.298311 7 1 0 1.844896 -1.213452 -1.063391 8 6 0 0.395111 -1.408199 0.505493 9 1 0 0.087405 -1.039507 1.479064 10 1 0 0.285667 -2.479178 0.398009 11 6 0 -1.459505 0.683569 -0.238955 12 1 0 -1.308420 1.236927 -1.157958 13 1 0 -1.981087 1.236783 0.532001 14 6 0 -1.452435 -0.698192 -0.239330 15 1 0 -1.968837 -1.257194 0.530923 16 1 0 -1.295223 -1.249448 -1.158571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081915 0.000000 3 H 1.085558 1.811262 0.000000 4 C 1.379773 2.147194 2.158587 0.000000 5 H 2.145028 2.483697 3.095727 1.089662 0.000000 6 C 2.425698 3.407597 2.755875 1.411169 2.153750 7 H 3.391060 4.278158 3.830242 2.153754 2.445691 8 C 2.820461 3.894042 2.654255 2.425654 3.391019 9 H 2.654232 3.687833 2.080001 2.755773 3.830139 10 H 3.894046 4.961263 3.687827 3.407568 4.278141 11 C 2.114580 2.568586 2.331953 2.717011 3.437591 12 H 2.377139 2.536060 2.984962 2.755783 3.142176 13 H 2.368449 2.567569 2.273559 3.383517 4.133731 14 C 2.892915 3.667856 2.883258 3.054768 3.898121 15 H 3.556234 4.355281 3.218937 3.869057 4.815404 16 H 3.558398 4.331960 3.752593 3.331613 3.993652 6 7 8 9 10 6 C 0.000000 7 H 1.089662 0.000000 8 C 1.379762 2.145041 0.000000 9 H 2.158511 3.095660 1.085568 0.000000 10 H 2.147192 2.483737 1.081909 1.811253 0.000000 11 C 3.054933 3.898391 2.892974 2.883316 3.668013 12 H 3.332332 3.994584 3.558902 3.752914 4.332619 13 H 3.868783 4.815296 3.555693 3.218242 4.354824 14 C 2.717025 3.437580 2.114781 2.332484 2.568874 15 H 3.383780 4.133801 2.368903 2.274751 2.567820 16 H 2.755404 3.141768 2.377297 2.985440 2.536610 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082805 1.818913 0.000000 14 C 1.381779 2.146929 2.149082 0.000000 15 H 2.149115 3.083685 2.494008 1.082795 0.000000 16 H 2.146914 2.486411 3.083794 1.083329 1.818847 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 0.378663 1.410465 0.509617 2 1 0 0.264166 2.480784 0.400773 3 1 0 0.062701 1.040095 1.479891 4 6 0 1.259858 0.706319 -0.285019 5 1 0 1.845748 1.223917 -1.044090 6 6 0 1.260790 -0.704850 -0.284932 7 1 0 1.847375 -1.221774 -1.043924 8 6 0 0.380457 -1.409995 0.509756 9 1 0 0.064269 -1.039906 1.480073 10 1 0 0.267352 -2.480477 0.401115 11 6 0 -1.456927 0.690024 -0.253944 12 1 0 -1.293796 1.242678 -1.171311 13 1 0 -1.984039 1.245585 0.511543 14 6 0 -1.456031 -0.691754 -0.254274 15 1 0 -1.982930 -1.248422 0.510542 16 1 0 -1.291710 -1.243732 -1.171837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993093 3.8662222 2.4556486 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 144.0483833053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000027 -0.000946 Ang= -0.11 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) = 0.112860301440 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.000048898 -0.000016344 -0.000023966 2 1 0.000017606 0.000002992 0.000001704 3 1 0.000042785 0.000008946 0.000022879 4 6 -0.000031655 0.000002931 0.000026543 5 1 0.000005228 0.000003399 0.000007142 6 6 -0.000037464 0.000007427 0.000014847 7 1 0.000002870 -0.000003334 0.000005676 8 6 0.000052308 0.000011421 -0.000001963 9 1 0.000015382 -0.000008330 0.000007994 10 1 0.000007720 -0.000001574 -0.000004043 11 6 -0.000017095 -0.000080349 -0.000004153 12 1 -0.000011899 -0.000003515 0.000002169 13 1 -0.000047007 -0.000004459 -0.000029533 14 6 -0.000012052 0.000073238 -0.000012602 15 1 -0.000014671 0.000003975 -0.000011136 16 1 -0.000020953 0.000003576 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080349 RMS 0.000024726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066786 RMS 0.000012561 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 --- -0.07985 0.00150 0.00790 0.00888 0.01039 Eigenvalues --- 0.01317 0.01407 0.01551 0.01665 0.01883 Eigenvalues --- 0.02113 0.02441 0.02643 0.02887 0.03354 Eigenvalues --- 0.03471 0.04138 0.04286 0.04696 0.05450 Eigenvalues --- 0.05850 0.06207 0.06605 0.08047 0.09124 Eigenvalues --- 0.10746 0.10969 0.12147 0.21759 0.22631 Eigenvalues --- 0.24994 0.26078 0.26437 0.27068 0.27231 Eigenvalues --- 0.27311 0.27684 0.27908 0.39678 0.60247 Eigenvalues --- 0.61667 0.67953 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 -0.53990 -0.50368 -0.22077 -0.20693 0.19456 D5 A6 D47 D42 R8 1 0.18193 -0.17704 -0.16092 0.15381 -0.14277 RFO step: Lambda0=2.478487946D-08 Lambda=-1.86002388D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039460 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R2 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R3 2.60739 -0.00005 0.00000 0.00000 0.00000 2.60740 R4 3.99598 0.00004 0.00000 0.00040 0.00040 3.99638 R5 4.40675 0.00002 0.00000 0.00084 0.00084 4.40759 R6 4.29640 0.00003 0.00000 0.00220 0.00220 4.29860 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R8 2.66672 -0.00002 0.00000 -0.00013 -0.00013 2.66659 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R10 2.60737 -0.00004 0.00000 0.00005 0.00005 2.60742 R11 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R12 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R13 3.99636 0.00003 0.00000 -0.00016 -0.00016 3.99620 R14 4.40776 0.00002 0.00000 0.00033 0.00033 4.40808 R15 2.04719 -0.00001 0.00000 0.00000 0.00000 2.04719 R16 2.04620 -0.00001 0.00000 -0.00002 -0.00002 2.04618 R17 2.61118 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 R19 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97861 A2 2.11124 -0.00001 0.00000 -0.00005 -0.00005 2.11119 A3 1.78120 0.00001 0.00000 0.00030 0.00030 1.78151 A4 2.12531 0.00000 0.00000 -0.00004 -0.00004 2.12526 A5 1.74422 0.00000 0.00000 -0.00020 -0.00020 1.74402 A6 1.42073 0.00001 0.00000 -0.00047 -0.00047 1.42026 A7 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09687 A8 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A9 2.06541 0.00000 0.00000 0.00004 0.00004 2.06546 A10 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A11 2.10677 0.00001 0.00000 0.00008 0.00008 2.10685 A12 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09685 A13 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A14 2.11126 0.00000 0.00000 -0.00011 -0.00011 2.11115 A15 1.74408 0.00000 0.00000 0.00004 0.00004 1.74412 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97863 A17 1.78133 0.00000 0.00000 -0.00004 -0.00004 1.78129 A18 1.57205 0.00000 0.00000 -0.00002 -0.00002 1.57203 A19 1.56329 0.00001 0.00000 0.00038 0.00038 1.56367 A20 1.91795 0.00000 0.00000 -0.00004 -0.00004 1.91792 A21 2.04306 0.00000 0.00000 -0.00003 -0.00003 2.04302 A22 1.72124 0.00000 0.00000 -0.00024 -0.00024 1.72100 A23 1.99348 0.00000 0.00000 -0.00012 -0.00012 1.99336 A24 2.10580 0.00000 0.00000 -0.00008 -0.00008 2.10572 A25 2.11012 0.00000 0.00000 0.00007 0.00007 2.11019 A26 1.91783 0.00000 0.00000 0.00004 0.00004 1.91786 A27 1.56358 0.00001 0.00000 0.00048 0.00048 1.56406 A28 1.57203 0.00001 0.00000 -0.00010 -0.00010 1.57192 A29 1.72087 0.00000 0.00000 0.00033 0.00033 1.72119 A30 1.28203 0.00001 0.00000 0.00026 0.00026 1.28229 A31 2.04302 0.00000 0.00000 -0.00020 -0.00021 2.04282 A32 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11013 A33 2.10577 -0.00001 0.00000 -0.00005 -0.00005 2.10573 A34 1.99338 0.00000 0.00000 -0.00006 -0.00006 1.99332 D1 1.38437 0.00001 0.00000 0.00037 0.00037 1.38474 D2 -2.14202 0.00000 0.00000 0.00000 0.00000 -2.14202 D3 -0.01225 0.00000 0.00000 -0.00008 -0.00008 -0.01233 D4 -2.97155 -0.00001 0.00000 -0.00014 -0.00014 -2.97169 D5 -2.74030 0.00000 0.00000 0.00032 0.00032 -2.73999 D6 0.58358 0.00000 0.00000 0.00026 0.00026 0.58384 D7 1.91867 0.00001 0.00000 0.00014 0.00014 1.91881 D8 -1.04063 0.00001 0.00000 0.00008 0.00008 -1.04055 D9 0.94327 0.00000 0.00000 0.00068 0.00068 0.94395 D10 -1.05021 0.00000 0.00000 0.00080 0.00080 -1.04941 D11 3.08765 -0.00001 0.00000 0.00058 0.00058 3.08822 D12 -1.23591 0.00000 0.00000 0.00070 0.00070 -1.23521 D13 3.05379 0.00000 0.00000 0.00082 0.00082 3.05461 D14 0.90847 0.00000 0.00000 0.00059 0.00059 0.90906 D15 -2.15331 0.00000 0.00000 0.00062 0.00062 -2.15269 D16 2.96254 0.00000 0.00000 -0.00017 -0.00017 2.96237 D17 0.00006 0.00000 0.00000 -0.00025 -0.00025 -0.00019 D18 0.00002 0.00000 0.00000 -0.00023 -0.00023 -0.00021 D19 -2.96246 -0.00001 0.00000 -0.00030 -0.00030 -2.96276 D20 -0.58391 0.00000 0.00000 -0.00018 -0.00018 -0.58409 D21 2.97159 0.00001 0.00000 0.00009 0.00009 2.97169 D22 1.04061 0.00000 0.00000 0.00015 0.00015 1.04076 D23 2.74002 0.00000 0.00000 -0.00027 -0.00027 2.73975 D24 0.01234 0.00000 0.00000 0.00001 0.00001 0.01234 D25 -1.91865 -0.00001 0.00000 0.00007 0.00007 -1.91858 D26 -0.90913 0.00001 0.00000 0.00060 0.00060 -0.90853 D27 -3.05463 0.00000 0.00000 0.00046 0.00046 -3.05417 D28 1.23518 0.00000 0.00000 0.00051 0.00051 1.23569 D29 -3.08832 0.00001 0.00000 0.00072 0.00072 -3.08761 D30 1.04937 0.00000 0.00000 0.00057 0.00057 1.04994 D31 -0.94402 0.00000 0.00000 0.00063 0.00063 -0.94339 D32 0.00038 0.00000 0.00000 -0.00071 -0.00071 -0.00033 D33 0.45714 0.00000 0.00000 -0.00060 -0.00060 0.45653 D34 1.78026 0.00001 0.00000 -0.00011 -0.00011 1.78014 D35 -1.78798 0.00000 0.00000 -0.00059 -0.00059 -1.78856 D36 -0.45663 0.00000 0.00000 -0.00049 -0.00049 -0.45712 D37 0.00012 0.00000 0.00000 -0.00038 -0.00038 -0.00026 D38 1.32324 0.00001 0.00000 0.00011 0.00011 1.32335 D39 -2.24499 0.00000 0.00000 -0.00037 -0.00037 -2.24536 D40 1.78887 0.00000 0.00000 -0.00080 -0.00080 1.78807 D41 2.24562 0.00000 0.00000 -0.00069 -0.00069 2.24494 D42 -2.71444 0.00001 0.00000 -0.00020 -0.00020 -2.71464 D43 0.00051 0.00000 0.00000 -0.00067 -0.00067 -0.00016 D44 -1.77917 -0.00001 0.00000 -0.00120 -0.00120 -1.78037 D45 -1.32242 -0.00001 0.00000 -0.00109 -0.00109 -1.32351 D46 0.00070 0.00000 0.00000 -0.00060 -0.00060 0.00010 D47 2.71565 -0.00001 0.00000 -0.00107 -0.00107 2.71458 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-8.060890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1146 -DE/DX = 0.0 ! ! R5 R(3,11) 2.332 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2736 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3325 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9649 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0554 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7711 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9366 -DE/DX = 0.0 ! ! A6 A(1,3,13) 81.402 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1436 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7118 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3395 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3399 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7089 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1457 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7638 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9661 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9283 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3672 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0625 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0718 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.57 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8906 -DE/DX = 0.0 ! ! A21 A(3,11,12) 117.0584 -DE/DX = 0.0 ! ! A22 A(3,11,14) 98.6196 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.218 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6534 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9012 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8833 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.5866 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.0705 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.5984 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4549 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0565 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9051 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6519 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2123 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 79.3184 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -122.729 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -0.702 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -170.2574 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -157.0079 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.4367 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9319 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6235 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 54.0455 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -60.1726 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 176.9092 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -70.8123 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 174.9695 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0514 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -123.3757 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7411 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0035 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0011 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7364 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4554 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2597 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6223 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9918 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7069 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9305 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0893 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -175.0172 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 70.7704 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.9479 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 60.1243 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -54.0881 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.022 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.1919 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.0011 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4435 -DE/DX = 0.0 ! ! D36 D(3,11,14,8) -26.1629 -DE/DX = 0.0 ! ! D37 D(3,11,14,9) 0.007 -DE/DX = 0.0 ! ! D38 D(3,11,14,15) 75.8162 -DE/DX = 0.0 ! ! D39 D(3,11,14,16) -128.6284 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.4949 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.6648 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.526 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0294 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -101.9391 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -75.7692 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.04 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380706 1.412225 0.505447 2 1 0 0.260296 2.482020 0.397831 3 1 0 0.076536 1.040466 1.478953 4 6 0 1.256708 0.712010 -0.298351 5 1 0 1.832332 1.232207 -1.063476 6 6 0 1.263950 -0.699141 -0.298311 7 1 0 1.844896 -1.213452 -1.063391 8 6 0 0.395111 -1.408199 0.505493 9 1 0 0.087405 -1.039507 1.479064 10 1 0 0.285667 -2.479178 0.398009 11 6 0 -1.459505 0.683569 -0.238955 12 1 0 -1.308420 1.236927 -1.157958 13 1 0 -1.981087 1.236783 0.532001 14 6 0 -1.452435 -0.698192 -0.239330 15 1 0 -1.968837 -1.257194 0.530923 16 1 0 -1.295223 -1.249448 -1.158571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081915 0.000000 3 H 1.085558 1.811262 0.000000 4 C 1.379773 2.147194 2.158587 0.000000 5 H 2.145028 2.483697 3.095727 1.089662 0.000000 6 C 2.425698 3.407597 2.755875 1.411169 2.153750 7 H 3.391060 4.278158 3.830242 2.153754 2.445691 8 C 2.820461 3.894042 2.654255 2.425654 3.391019 9 H 2.654232 3.687833 2.080001 2.755773 3.830139 10 H 3.894046 4.961263 3.687827 3.407568 4.278141 11 C 2.114580 2.568586 2.331953 2.717011 3.437591 12 H 2.377139 2.536060 2.984962 2.755783 3.142176 13 H 2.368449 2.567569 2.273559 3.383517 4.133731 14 C 2.892915 3.667856 2.883258 3.054768 3.898121 15 H 3.556234 4.355281 3.218937 3.869057 4.815404 16 H 3.558398 4.331960 3.752593 3.331613 3.993652 6 7 8 9 10 6 C 0.000000 7 H 1.089662 0.000000 8 C 1.379762 2.145041 0.000000 9 H 2.158511 3.095660 1.085568 0.000000 10 H 2.147192 2.483737 1.081909 1.811253 0.000000 11 C 3.054933 3.898391 2.892974 2.883316 3.668013 12 H 3.332332 3.994584 3.558902 3.752914 4.332619 13 H 3.868783 4.815296 3.555693 3.218242 4.354824 14 C 2.717025 3.437580 2.114781 2.332484 2.568874 15 H 3.383780 4.133801 2.368903 2.274751 2.567820 16 H 2.755404 3.141768 2.377297 2.985440 2.536610 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082805 1.818913 0.000000 14 C 1.381779 2.146929 2.149082 0.000000 15 H 2.149115 3.083685 2.494008 1.082795 0.000000 16 H 2.146914 2.486411 3.083794 1.083329 1.818847 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 0.378663 1.410465 0.509617 2 1 0 0.264166 2.480784 0.400773 3 1 0 0.062701 1.040095 1.479891 4 6 0 1.259858 0.706319 -0.285019 5 1 0 1.845748 1.223917 -1.044090 6 6 0 1.260790 -0.704850 -0.284932 7 1 0 1.847375 -1.221774 -1.043924 8 6 0 0.380457 -1.409995 0.509756 9 1 0 0.064269 -1.039906 1.480073 10 1 0 0.267352 -2.480477 0.401115 11 6 0 -1.456927 0.690024 -0.253944 12 1 0 -1.293796 1.242678 -1.171311 13 1 0 -1.984039 1.245585 0.511543 14 6 0 -1.456031 -0.691754 -0.254274 15 1 0 -1.982930 -1.248422 0.510542 16 1 0 -1.291710 -1.243732 -1.171837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993093 3.8662222 2.4556486 ********************************************************************** 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 -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268484 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153889 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280354 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856121 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 0.862544 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.862537 0.000000 16 H 0.000000 0.000000 0.000000 0.856131 Mulliken charges: 1 1 C -0.268484 2 H 0.134673 3 H 0.149219 4 C -0.153889 5 H 0.137506 6 C -0.153884 7 H 0.137506 8 C -0.268486 9 H 0.149211 10 H 0.134671 11 C -0.280354 12 H 0.143879 13 H 0.137456 14 C -0.280356 15 H 0.137463 16 H 0.143869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015408 4 C -0.016383 6 C -0.016378 8 C 0.015396 11 C 0.000981 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1479 Tot= 0.5518 N-N= 1.440483833053D+02 E-N=-2.461465471178D+02 KE=-2.102705723580D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|EM2015|02-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity||Title Card Req uired||0,1|C,0.3807056825,1.4122249452,0.505447193|H,0.2602955826,2.48 20197665,0.3978305102|H,0.0765361206,1.0404657202,1.4789526448|C,1.256 7078893,0.7120098576,-0.2983513413|H,1.8323322502,1.2322065637,-1.0634 760127|C,1.263950027,-0.6991405936,-0.2983108547|H,1.8448959575,-1.213 4519813,-1.0633914577|C,0.3951113505,-1.4081987745,0.505492825|H,0.087 404842,-1.0395072017,1.4790637577|H,0.2856669699,-2.4791780899,0.39800 92229|C,-1.4595052686,0.6835692721,-0.2389547853|H,-1.3084197009,1.236 9274762,-1.1579582628|H,-1.9810871633,1.2367830864,0.5320008942|C,-1.4 524347523,-0.6981917254,-0.2393303337|H,-1.9688374815,-1.2571942182,0. 5309225347|H,-1.2952233054,-1.2494481031,-1.158570534||Version=EM64W-G 09RevD.01|State=1-A|HF=0.1128603|RMSD=2.220e-009|RMSF=2.473e-005|Dipol e=-0.2085419,-0.0010123,0.0603842|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 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:07:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,116=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: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3807056825,1.4122249452,0.505447193 H,0,0.2602955826,2.4820197665,0.3978305102 H,0,0.0765361206,1.0404657202,1.4789526448 C,0,1.2567078893,0.7120098576,-0.2983513413 H,0,1.8323322502,1.2322065637,-1.0634760127 C,0,1.263950027,-0.6991405936,-0.2983108547 H,0,1.8448959575,-1.2134519813,-1.0633914577 C,0,0.3951113505,-1.4081987745,0.505492825 H,0,0.087404842,-1.0395072017,1.4790637577 H,0,0.2856669699,-2.4791780899,0.3980092229 C,0,-1.4595052686,0.6835692721,-0.2389547853 H,0,-1.3084197009,1.2369274762,-1.1579582628 H,0,-1.9810871633,1.2367830864,0.5320008942 C,0,-1.4524347523,-0.6981917254,-0.2393303337 H,0,-1.9688374815,-1.2571942182,0.5309225347 H,0,-1.2952233054,-1.2494481031,-1.158570534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.332 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2736 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4112 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3325 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3683 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9649 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.0554 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7711 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9366 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 81.402 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1436 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7118 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3395 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3399 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7089 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1457 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7638 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9661 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9283 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3672 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0625 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 90.0718 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.57 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8906 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 117.0584 calculate D2E/DX2 analytically ! ! A22 A(3,11,14) 98.6196 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.218 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6534 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9012 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8833 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 89.5866 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 90.0705 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.5984 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 73.4549 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 117.0565 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9051 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6519 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2123 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,13) 79.3184 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,13) -122.729 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -0.702 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -170.2574 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -157.0079 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 33.4367 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 109.9319 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -59.6235 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 54.0455 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) -60.1726 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,14) 176.9092 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -70.8123 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 174.9695 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) 52.0514 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -123.3757 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7411 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0035 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0011 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7364 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4554 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2597 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.6223 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9918 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7069 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9305 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0893 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -175.0172 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.7704 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) -176.9479 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 60.1243 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -54.0881 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.022 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) 26.1919 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.0011 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -102.4435 calculate D2E/DX2 analytically ! ! D36 D(3,11,14,8) -26.1629 calculate D2E/DX2 analytically ! ! D37 D(3,11,14,9) 0.007 calculate D2E/DX2 analytically ! ! D38 D(3,11,14,15) 75.8162 calculate D2E/DX2 analytically ! ! D39 D(3,11,14,16) -128.6284 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.4949 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 128.6648 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.526 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0294 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -101.9391 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -75.7692 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.04 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5953 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 0.380706 1.412225 0.505447 2 1 0 0.260296 2.482020 0.397831 3 1 0 0.076536 1.040466 1.478953 4 6 0 1.256708 0.712010 -0.298351 5 1 0 1.832332 1.232207 -1.063476 6 6 0 1.263950 -0.699141 -0.298311 7 1 0 1.844896 -1.213452 -1.063391 8 6 0 0.395111 -1.408199 0.505493 9 1 0 0.087405 -1.039507 1.479064 10 1 0 0.285667 -2.479178 0.398009 11 6 0 -1.459505 0.683569 -0.238955 12 1 0 -1.308420 1.236927 -1.157958 13 1 0 -1.981087 1.236783 0.532001 14 6 0 -1.452435 -0.698192 -0.239330 15 1 0 -1.968837 -1.257194 0.530923 16 1 0 -1.295223 -1.249448 -1.158571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081915 0.000000 3 H 1.085558 1.811262 0.000000 4 C 1.379773 2.147194 2.158587 0.000000 5 H 2.145028 2.483697 3.095727 1.089662 0.000000 6 C 2.425698 3.407597 2.755875 1.411169 2.153750 7 H 3.391060 4.278158 3.830242 2.153754 2.445691 8 C 2.820461 3.894042 2.654255 2.425654 3.391019 9 H 2.654232 3.687833 2.080001 2.755773 3.830139 10 H 3.894046 4.961263 3.687827 3.407568 4.278141 11 C 2.114580 2.568586 2.331953 2.717011 3.437591 12 H 2.377139 2.536060 2.984962 2.755783 3.142176 13 H 2.368449 2.567569 2.273559 3.383517 4.133731 14 C 2.892915 3.667856 2.883258 3.054768 3.898121 15 H 3.556234 4.355281 3.218937 3.869057 4.815404 16 H 3.558398 4.331960 3.752593 3.331613 3.993652 6 7 8 9 10 6 C 0.000000 7 H 1.089662 0.000000 8 C 1.379762 2.145041 0.000000 9 H 2.158511 3.095660 1.085568 0.000000 10 H 2.147192 2.483737 1.081909 1.811253 0.000000 11 C 3.054933 3.898391 2.892974 2.883316 3.668013 12 H 3.332332 3.994584 3.558902 3.752914 4.332619 13 H 3.868783 4.815296 3.555693 3.218242 4.354824 14 C 2.717025 3.437580 2.114781 2.332484 2.568874 15 H 3.383780 4.133801 2.368903 2.274751 2.567820 16 H 2.755404 3.141768 2.377297 2.985440 2.536610 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 H 1.082805 1.818913 0.000000 14 C 1.381779 2.146929 2.149082 0.000000 15 H 2.149115 3.083685 2.494008 1.082795 0.000000 16 H 2.146914 2.486411 3.083794 1.083329 1.818847 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 0.378663 1.410465 0.509617 2 1 0 0.264166 2.480784 0.400773 3 1 0 0.062701 1.040095 1.479891 4 6 0 1.259858 0.706319 -0.285019 5 1 0 1.845748 1.223917 -1.044090 6 6 0 1.260790 -0.704850 -0.284932 7 1 0 1.847375 -1.221774 -1.043924 8 6 0 0.380457 -1.409995 0.509756 9 1 0 0.064269 -1.039906 1.480073 10 1 0 0.267352 -2.480477 0.401115 11 6 0 -1.456927 0.690024 -0.253944 12 1 0 -1.293796 1.242678 -1.171311 13 1 0 -1.984039 1.245585 0.511543 14 6 0 -1.456031 -0.691754 -0.254274 15 1 0 -1.982930 -1.248422 0.510542 16 1 0 -1.291710 -1.243732 -1.171837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993093 3.8662222 2.4556486 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 144.0483833053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\Butadiene7-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860301439 A.U. after 2 cycles NFock= 1 Conv=0.14D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+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=1.68D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.06D-08 Max=1.89D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.34D-09 Max=4.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05768 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46227 -0.46107 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23824 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268484 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153889 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153884 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 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280354 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856121 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 0.862544 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.862537 0.000000 16 H 0.000000 0.000000 0.000000 0.856131 Mulliken charges: 1 1 C -0.268484 2 H 0.134673 3 H 0.149219 4 C -0.153889 5 H 0.137506 6 C -0.153884 7 H 0.137506 8 C -0.268486 9 H 0.149211 10 H 0.134671 11 C -0.280354 12 H 0.143879 13 H 0.137456 14 C -0.280356 15 H 0.137463 16 H 0.143869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015408 4 C -0.016383 6 C -0.016378 8 C 0.015396 11 C 0.000981 14 C 0.000976 APT charges: 1 1 C -0.219803 2 H 0.154967 3 H 0.122237 4 C -0.194365 5 H 0.154282 6 C -0.194352 7 H 0.154287 8 C -0.219799 9 H 0.122225 10 H 0.154956 11 C -0.303822 12 H 0.135767 13 H 0.150691 14 C -0.303802 15 H 0.150725 16 H 0.135731 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057402 4 C -0.040083 6 C -0.040065 8 C 0.057382 11 C -0.017364 14 C -0.017346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0002 Z= 0.1479 Tot= 0.5518 N-N= 1.440483833053D+02 E-N=-2.461465471166D+02 KE=-2.102705723611D+01 Exact polarizability: 62.754 -0.003 67.153 -6.720 -0.005 33.556 Approx polarizability: 52.473 -0.005 60.147 -7.649 -0.004 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 --- -948.2415 -4.2332 -3.5514 -0.1100 -0.0059 0.8133 Low frequencies --- 6.4931 145.1631 200.6847 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5167250 4.8976652 3.6319381 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 -- -948.2415 145.1628 200.6847 Red. masses -- 6.8321 2.0452 4.7253 Frc consts -- 3.6194 0.0254 0.1121 IR Inten -- 15.7554 0.5774 2.1958 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 0.15 0.10 2 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 3 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.11 0.01 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 0.20 -0.21 -0.30 0.17 -0.30 -0.09 13 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 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 -0.02 0.28 0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3394 355.0792 406.9206 Red. masses -- 2.6567 2.7482 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4126 0.6343 1.2529 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 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 3 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 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 -0.11 -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 0.12 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 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 13 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 15 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.6450 592.4368 662.0710 Red. masses -- 3.6327 2.3565 1.0869 Frc consts -- 0.4681 0.4873 0.2807 IR Inten -- 3.5648 3.2301 5.9802 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 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 3 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 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 -0.05 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 -0.04 -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 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 13 1 0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 14 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9944 796.8739 863.1980 Red. masses -- 1.1618 1.2235 1.0314 Frc consts -- 0.3480 0.4578 0.4528 IR Inten -- 23.8143 0.0024 9.0512 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.01 3 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 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 -0.25 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 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 8 6 0.00 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 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 13 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 14 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 898.1206 924.2434 927.1671 Red. masses -- 1.2698 1.1338 1.0662 Frc consts -- 0.6035 0.5706 0.5400 IR Inten -- 8.8265 26.8170 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 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 3 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -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 0.04 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 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.04 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.7008 973.5573 1035.6456 Red. masses -- 1.3240 1.4215 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4498 2.0740 0.7617 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 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 3 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 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 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.11 0.00 0.02 -0.01 -0.28 -0.05 -0.16 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 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 16 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8382 1092.3468 1092.7208 Red. masses -- 1.4822 1.2138 1.3308 Frc consts -- 0.9589 0.8534 0.9362 IR Inten -- 10.1589 111.0986 2.5204 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.07 0.03 0.04 2 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 3 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 4 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 5 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 6 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 7 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 8 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 9 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 10 1 -0.39 -0.05 0.28 0.27 -0.04 0.16 0.30 -0.03 0.08 11 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 13 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.29 -0.10 -0.14 14 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 15 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.09 0.12 16 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.32 0.00 0.06 22 23 24 A A A Frequencies -- 1132.4508 1176.4168 1247.8382 Red. masses -- 1.4925 1.2992 1.1551 Frc consts -- 1.1277 1.0594 1.0597 IR Inten -- 0.3246 3.2341 0.8772 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 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 3 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 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 -0.03 -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 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0604 1306.1330 1324.1729 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1901 0.3193 23.8540 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 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 3 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 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 0.18 0.30 -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 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 0.03 0.00 0.03 0.08 0.43 -0.23 -0.07 -0.39 0.28 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2298 1388.6686 1443.8960 Red. masses -- 1.1035 2.1694 3.9003 Frc consts -- 1.1470 2.4649 4.7909 IR Inten -- 9.6900 15.5499 1.3732 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 -0.26 -0.01 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 3 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 5 1 -0.06 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 0.00 -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 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.7769 1609.7029 2704.6790 Red. masses -- 8.9498 7.0477 1.0872 Frc consts -- 13.5966 10.7595 4.6859 IR Inten -- 1.6017 0.1672 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 2 1 0.05 -0.09 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 3 1 0.11 0.14 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 4 6 -0.14 0.35 0.12 -0.25 0.21 0.23 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 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.01 -0.03 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 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 10 1 0.05 0.09 -0.04 0.02 -0.16 -0.09 -0.01 -0.08 0.00 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 13 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.6794 2711.7368 2735.8051 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8809 IR Inten -- 26.4538 10.0051 86.9961 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 0.05 -0.35 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 3 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 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 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.36 0.01 -0.05 -0.37 -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 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 13 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0858 2758.4093 2762.5818 Red. masses -- 1.0730 1.0528 1.0516 Frc consts -- 4.7882 4.7199 4.7288 IR Inten -- 65.8402 90.5161 28.0195 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 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 3 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 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 -0.02 -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 0.01 -0.01 -0.02 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 0.03 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 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.22 40 41 42 A A A Frequencies -- 2763.7461 2771.6627 2774.1086 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8184 4.7523 4.7721 IR Inten -- 118.3602 24.6871 141.1858 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 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 3 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 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 -0.04 -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 0.43 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 -0.19 10 1 -0.01 -0.10 -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 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 13 1 0.07 -0.07 -0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 14 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 16 1 -0.03 0.10 0.16 0.04 -0.12 -0.20 -0.07 0.22 0.37 ------------------- - 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 -- 410.23285 466.79707 734.93464 X 0.99964 -0.00028 -0.02688 Y 0.00028 1.00000 -0.00002 Z 0.02688 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39931 3.86622 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339300.3 (Joules/Mol) 81.09473 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.86 288.74 391.84 510.88 585.47 (Kelvin) 672.84 852.38 952.57 1025.84 1146.52 1241.95 1292.19 1329.78 1333.98 1373.60 1400.73 1490.06 1507.60 1571.64 1572.18 1629.34 1692.60 1795.36 1867.62 1879.23 1905.19 1911.02 1997.98 2077.44 2310.35 2316.00 3891.42 3897.18 3901.58 3936.21 3959.63 3968.73 3974.73 3976.41 3987.80 3991.32 Zero-point correction= 0.129233 (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= 0.212630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.122 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 18.813 11.930 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 0.128649D-45 -45.890595 -105.667000 Total V=0 0.356600D+14 13.552182 31.205052 Vib (Bot) 0.327761D-58 -58.484442 -134.665405 Vib (Bot) 1 0.139876D+01 0.145743 0.335585 Vib (Bot) 2 0.993315D+00 -0.002913 -0.006708 Vib (Bot) 3 0.708786D+00 -0.149485 -0.344202 Vib (Bot) 4 0.517880D+00 -0.285771 -0.658012 Vib (Bot) 5 0.435783D+00 -0.360730 -0.830612 Vib (Bot) 6 0.361403D+00 -0.442008 -1.017761 Vib (Bot) 7 0.254002D+00 -0.595163 -1.370413 Vib (V=0) 0.908520D+01 0.958334 2.206647 Vib (V=0) 1 0.198544D+01 0.297856 0.685840 Vib (V=0) 2 0.161206D+01 0.207381 0.477512 Vib (V=0) 3 0.136740D+01 0.135895 0.312909 Vib (V=0) 4 0.121986D+01 0.086310 0.198737 Vib (V=0) 5 0.116325D+01 0.065675 0.151222 Vib (V=0) 6 0.111694D+01 0.048029 0.110591 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128050 11.807772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048898 -0.000016344 -0.000023966 2 1 0.000017606 0.000002992 0.000001704 3 1 0.000042785 0.000008946 0.000022879 4 6 -0.000031654 0.000002931 0.000026544 5 1 0.000005228 0.000003399 0.000007142 6 6 -0.000037464 0.000007427 0.000014846 7 1 0.000002871 -0.000003334 0.000005676 8 6 0.000052308 0.000011421 -0.000001963 9 1 0.000015382 -0.000008330 0.000007994 10 1 0.000007719 -0.000001574 -0.000004043 11 6 -0.000017095 -0.000080349 -0.000004153 12 1 -0.000011899 -0.000003515 0.000002169 13 1 -0.000047007 -0.000004459 -0.000029533 14 6 -0.000012053 0.000073238 -0.000012602 15 1 -0.000014671 0.000003975 -0.000011136 16 1 -0.000020953 0.000003576 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080349 RMS 0.000024726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066786 RMS 0.000012561 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 --- -0.09120 0.00164 0.00617 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02868 0.03190 Eigenvalues --- 0.03911 0.04280 0.04494 0.04598 0.05590 Eigenvalues --- 0.06031 0.06100 0.06875 0.08286 0.09888 Eigenvalues --- 0.10820 0.10936 0.12412 0.21574 0.22377 Eigenvalues --- 0.24867 0.26005 0.26487 0.26987 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39929 0.54359 Eigenvalues --- 0.55801 0.63924 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D6 1 0.56914 0.51737 0.21228 0.19265 -0.17151 A6 R8 R17 D5 R10 1 0.16755 0.15590 -0.15362 -0.15362 -0.13780 Angle between quadratic step and forces= 68.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033768 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.60739 -0.00005 0.00000 -0.00001 -0.00001 2.60738 R4 3.99598 0.00004 0.00000 0.00028 0.00028 3.99626 R5 4.40675 0.00002 0.00000 0.00163 0.00163 4.40838 R6 4.29640 0.00003 0.00000 0.00346 0.00346 4.29987 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.66672 -0.00002 0.00000 -0.00012 -0.00012 2.66661 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.60737 -0.00004 0.00000 0.00001 0.00001 2.60738 R11 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R12 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R13 3.99636 0.00003 0.00000 -0.00009 -0.00009 3.99626 R14 4.40776 0.00002 0.00000 0.00063 0.00063 4.40839 R15 2.04719 -0.00001 0.00000 0.00000 0.00000 2.04720 R16 2.04620 -0.00001 0.00000 -0.00001 -0.00001 2.04619 R17 2.61118 -0.00007 0.00000 -0.00004 -0.00004 2.61114 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R19 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 A2 2.11124 -0.00001 0.00000 -0.00011 -0.00011 2.11113 A3 1.78120 0.00001 0.00000 0.00014 0.00014 1.78134 A4 2.12531 0.00000 0.00000 -0.00010 -0.00010 2.12521 A5 1.74422 0.00000 0.00000 -0.00021 -0.00021 1.74401 A6 1.42073 0.00001 0.00000 -0.00079 -0.00079 1.41994 A7 2.09690 0.00000 0.00000 -0.00005 -0.00005 2.09686 A8 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A9 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A10 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A11 2.10677 0.00001 0.00000 0.00007 0.00007 2.10684 A12 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A13 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A14 2.11126 0.00000 0.00000 -0.00013 -0.00013 2.11113 A15 1.74408 0.00000 0.00000 -0.00007 -0.00007 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78133 0.00000 0.00000 0.00002 0.00002 1.78134 A18 1.57205 0.00000 0.00000 0.00004 0.00004 1.57209 A19 1.56329 0.00001 0.00000 0.00071 0.00071 1.56401 A20 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A21 2.04306 0.00000 0.00000 -0.00009 -0.00009 2.04297 A22 1.72124 0.00000 0.00000 -0.00011 -0.00011 1.72113 A23 1.99348 0.00000 0.00000 -0.00023 -0.00023 1.99325 A24 2.10580 0.00000 0.00000 -0.00006 -0.00006 2.10574 A25 2.11012 0.00000 0.00000 0.00000 0.00000 2.11013 A26 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A27 1.56358 0.00001 0.00000 0.00042 0.00042 1.56401 A28 1.57203 0.00001 0.00000 0.00006 0.00006 1.57209 A29 1.72087 0.00000 0.00000 0.00026 0.00026 1.72113 A30 1.28203 0.00001 0.00000 0.00032 0.00032 1.28235 A31 2.04302 0.00000 0.00000 -0.00006 -0.00006 2.04296 A32 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A33 2.10577 -0.00001 0.00000 -0.00003 -0.00003 2.10574 A34 1.99338 0.00000 0.00000 -0.00013 -0.00013 1.99325 D1 1.38437 0.00001 0.00000 0.00056 0.00056 1.38493 D2 -2.14202 0.00000 0.00000 -0.00011 -0.00011 -2.14214 D3 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D4 -2.97155 -0.00001 0.00000 -0.00004 -0.00004 -2.97159 D5 -2.74030 0.00000 0.00000 0.00077 0.00077 -2.73953 D6 0.58358 0.00000 0.00000 0.00067 0.00067 0.58425 D7 1.91867 0.00001 0.00000 0.00004 0.00004 1.91871 D8 -1.04063 0.00001 0.00000 -0.00006 -0.00006 -1.04069 D9 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D10 -1.05021 0.00000 0.00000 0.00050 0.00050 -1.04971 D11 3.08765 -0.00001 0.00000 0.00020 0.00020 3.08785 D12 -1.23591 0.00000 0.00000 0.00042 0.00042 -1.23549 D13 3.05379 0.00000 0.00000 0.00065 0.00065 3.05445 D14 0.90847 0.00000 0.00000 0.00035 0.00035 0.90882 D15 -2.15331 0.00000 0.00000 0.00027 0.00027 -2.15304 D16 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D17 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.96246 -0.00001 0.00000 -0.00015 -0.00015 -2.96261 D20 -0.58391 0.00000 0.00000 -0.00034 -0.00034 -0.58425 D21 2.97159 0.00001 0.00000 0.00000 0.00000 2.97159 D22 1.04061 0.00000 0.00000 0.00008 0.00008 1.04069 D23 2.74002 0.00000 0.00000 -0.00049 -0.00049 2.73953 D24 0.01234 0.00000 0.00000 -0.00015 -0.00015 0.01219 D25 -1.91865 -0.00001 0.00000 -0.00007 -0.00007 -1.91871 D26 -0.90913 0.00001 0.00000 0.00031 0.00031 -0.90882 D27 -3.05463 0.00000 0.00000 0.00018 0.00018 -3.05445 D28 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D29 -3.08832 0.00001 0.00000 0.00047 0.00047 -3.08785 D30 1.04937 0.00000 0.00000 0.00034 0.00034 1.04971 D31 -0.94402 0.00000 0.00000 0.00048 0.00048 -0.94354 D32 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D33 0.45714 0.00000 0.00000 -0.00036 -0.00036 0.45678 D34 1.78026 0.00001 0.00000 0.00017 0.00017 1.78043 D35 -1.78798 0.00000 0.00000 -0.00049 -0.00049 -1.78847 D36 -0.45663 0.00000 0.00000 -0.00015 -0.00015 -0.45678 D37 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D38 1.32324 0.00001 0.00000 0.00041 0.00041 1.32365 D39 -2.24499 0.00000 0.00000 -0.00026 -0.00026 -2.24525 D40 1.78887 0.00000 0.00000 -0.00040 -0.00040 1.78847 D41 2.24562 0.00000 0.00000 -0.00038 -0.00038 2.24525 D42 -2.71444 0.00001 0.00000 0.00015 0.00015 -2.71429 D43 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D44 -1.77917 -0.00001 0.00000 -0.00125 -0.00125 -1.78043 D45 -1.32242 -0.00001 0.00000 -0.00123 -0.00123 -1.32365 D46 0.00070 0.00000 0.00000 -0.00070 -0.00070 0.00000 D47 2.71565 -0.00001 0.00000 -0.00136 -0.00136 2.71429 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.217359D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.1146 -DE/DX = 0.0 ! ! R5 R(3,11) 2.332 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2736 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4112 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3325 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9649 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.0554 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7711 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9366 -DE/DX = 0.0 ! ! A6 A(1,3,13) 81.402 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1436 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7118 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3395 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3399 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7089 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1457 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7638 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9661 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9283 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3672 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0625 -DE/DX = 0.0 ! ! A18 A(1,11,12) 90.0718 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.57 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8906 -DE/DX = 0.0 ! ! A21 A(3,11,12) 117.0584 -DE/DX = 0.0 ! ! A22 A(3,11,14) 98.6196 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.218 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6534 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9012 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8833 -DE/DX = 0.0 ! ! A27 A(8,14,15) 89.5866 -DE/DX = 0.0 ! ! A28 A(8,14,16) 90.0705 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.5984 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4549 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0565 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9051 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6519 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2123 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 79.3184 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -122.729 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -0.702 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -170.2574 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -157.0079 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 33.4367 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 109.9319 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -59.6235 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) 54.0455 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) -60.1726 -DE/DX = 0.0 ! ! D11 D(2,1,11,14) 176.9092 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -70.8123 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 174.9695 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) 52.0514 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -123.3757 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7411 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0035 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0011 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7364 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4554 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2597 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6223 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9918 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7069 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9305 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0893 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -175.0172 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 70.7704 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) -176.9479 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 60.1243 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -54.0881 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.022 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) 26.1919 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.0011 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -102.4435 -DE/DX = 0.0 ! ! D36 D(3,11,14,8) -26.1629 -DE/DX = 0.0 ! ! D37 D(3,11,14,9) 0.007 -DE/DX = 0.0 ! ! D38 D(3,11,14,15) 75.8162 -DE/DX = 0.0 ! ! D39 D(3,11,14,16) -128.6284 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.4949 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 128.6648 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.526 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0294 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -101.9391 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -75.7692 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.04 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|EM2015|02-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.3807056825,1.4122249452,0.505447193|H,0.26029 55826,2.4820197665,0.3978305102|H,0.0765361206,1.0404657202,1.47895264 48|C,1.2567078893,0.7120098576,-0.2983513413|H,1.8323322502,1.23220656 37,-1.0634760127|C,1.263950027,-0.6991405936,-0.2983108547|H,1.8448959 575,-1.2134519813,-1.0633914577|C,0.3951113505,-1.4081987745,0.5054928 25|H,0.087404842,-1.0395072017,1.4790637577|H,0.2856669699,-2.47917808 99,0.3980092229|C,-1.4595052686,0.6835692721,-0.2389547853|H,-1.308419 7009,1.2369274762,-1.1579582628|H,-1.9810871633,1.2367830864,0.5320008 942|C,-1.4524347523,-0.6981917254,-0.2393303337|H,-1.9688374815,-1.257 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:08:27 2017.