Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4324. 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 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1 _opt2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25605 -0.71486 -0.29335 H -1.82979 -1.20672 -1.07904 C -0.42945 -1.42533 0.51542 H -0.03691 -1.03412 1.4482 H -0.32153 -2.49784 0.42231 C -0.41745 1.4281 0.51563 H -0.02861 1.03417 1.44877 H -0.30097 2.49972 0.42217 C -1.24988 0.72456 -0.29331 H -1.8189 1.2213 -1.0794 C 1.50062 0.67284 -0.25288 H 1.28579 1.24586 -1.14638 H 1.96286 1.24614 0.54058 C 1.49556 -0.68401 -0.25326 H 1.95217 -1.26144 0.54034 H 1.2758 -1.25487 -1.14694 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H4 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3573 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4394 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.085 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2014 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.3165 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.085 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.082 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.3573 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3162 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.199 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3569 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) 120.919 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.9655 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 121.3876 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.9484 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8951 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 98.5236 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.286 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 102.5061 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.2854 calculate D2E/DX2 analytically ! ! A10 A(7,6,9) 122.9694 calculate D2E/DX2 analytically ! ! A11 A(8,6,9) 121.8652 calculate D2E/DX2 analytically ! ! A12 A(8,6,11) 102.4731 calculate D2E/DX2 analytically ! ! A13 A(9,6,11) 98.5438 calculate D2E/DX2 analytically ! ! A14 A(6,7,13) 86.2363 calculate D2E/DX2 analytically ! ! A15 A(1,9,6) 121.3977 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 116.9615 calculate D2E/DX2 analytically ! ! A17 A(6,9,10) 120.9091 calculate D2E/DX2 analytically ! ! A18 A(6,11,12) 86.1937 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 86.2404 calculate D2E/DX2 analytically ! ! A20 A(6,11,14) 109.8857 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 113.1182 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.844 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1548 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8802 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.0983 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.8716 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 86.1718 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 86.1694 calculate D2E/DX2 analytically ! ! A29 A(4,14,11) 98.824 calculate D2E/DX2 analytically ! ! A30 A(4,14,15) 70.1197 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 113.092 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1176 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8774 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1675 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.3554 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.9775 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 109.5815 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) 25.7161 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) -170.906 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,14) -60.347 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,6) -170.3217 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) -0.0388 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,6) -0.0123 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 170.2706 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 52.0945 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 174.9416 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -70.4937 calculate D2E/DX2 analytically ! ! D14 D(5,3,14,11) 177.5798 calculate D2E/DX2 analytically ! ! D15 D(5,3,14,15) -59.5731 calculate D2E/DX2 analytically ! ! D16 D(5,3,14,16) 54.9916 calculate D2E/DX2 analytically ! ! D17 D(8,6,7,13) -77.2239 calculate D2E/DX2 analytically ! ! D18 D(9,6,7,13) 118.1503 calculate D2E/DX2 analytically ! ! D19 D(7,6,9,1) -25.745 calculate D2E/DX2 analytically ! ! D20 D(7,6,9,10) 164.3534 calculate D2E/DX2 analytically ! ! D21 D(8,6,9,1) 170.918 calculate D2E/DX2 analytically ! ! D22 D(8,6,9,10) 1.0165 calculate D2E/DX2 analytically ! ! D23 D(11,6,9,1) 60.3972 calculate D2E/DX2 analytically ! ! D24 D(11,6,9,10) -109.5043 calculate D2E/DX2 analytically ! ! D25 D(8,6,11,12) -54.9413 calculate D2E/DX2 analytically ! ! D26 D(8,6,11,13) 59.601 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,14) -177.5439 calculate D2E/DX2 analytically ! ! D28 D(9,6,11,12) 70.5081 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,13) -174.9496 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,14) -52.0945 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,13) 122.5537 calculate D2E/DX2 analytically ! ! D32 D(6,11,14,3) -0.0011 calculate D2E/DX2 analytically ! ! D33 D(6,11,14,4) -26.2171 calculate D2E/DX2 analytically ! ! D34 D(6,11,14,15) -98.2261 calculate D2E/DX2 analytically ! ! D35 D(6,11,14,16) 98.1117 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,3) 26.2271 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,4) 0.0111 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) -71.998 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) 124.3398 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) -98.1554 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,4) -124.3714 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 163.6196 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0426 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) 98.3117 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,4) 72.0957 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0866 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -163.5755 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 -1.256050 -0.714864 -0.293353 2 1 0 -1.829794 -1.206715 -1.079040 3 6 0 -0.429446 -1.425330 0.515417 4 1 0 -0.036914 -1.034117 1.448195 5 1 0 -0.321525 -2.497837 0.422311 6 6 0 -0.417449 1.428101 0.515626 7 1 0 -0.028609 1.034170 1.448770 8 1 0 -0.300966 2.499723 0.422173 9 6 0 -1.249883 0.724559 -0.293310 10 1 0 -1.818895 1.221298 -1.079404 11 6 0 1.500616 0.672840 -0.252884 12 1 0 1.285794 1.245860 -1.146378 13 1 0 1.962859 1.246142 0.540580 14 6 0 1.495558 -0.684010 -0.253262 15 1 0 1.952174 -1.261438 0.540338 16 1 0 1.275801 -1.254870 -1.146942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090139 0.000000 3 C 1.357256 2.133321 0.000000 4 H 2.149699 3.103405 1.084990 0.000000 5 H 2.136470 2.489162 1.081937 1.809950 0.000000 6 C 2.439262 3.388205 2.853456 2.660265 3.928218 7 H 2.756941 3.828271 2.661007 2.068304 3.689782 8 H 3.428955 4.281196 3.928262 3.689237 4.997602 9 C 1.439436 2.164137 2.439094 2.756279 3.428965 10 H 2.164115 2.428037 3.388017 3.827677 4.281265 11 C 3.086514 3.912402 2.952582 2.858561 3.718774 12 H 3.321605 3.965671 3.583136 3.698603 4.365722 13 H 3.860358 4.798322 3.586157 3.165823 4.387457 14 C 2.752073 3.465991 2.201378 2.316463 2.654837 15 H 3.359536 4.114445 2.387383 2.198261 2.590815 16 H 2.725893 3.106710 2.387543 2.916623 2.561049 6 7 8 9 10 6 C 0.000000 7 H 1.084959 0.000000 8 H 1.081978 1.809952 0.000000 9 C 1.357312 2.149933 2.136251 0.000000 10 H 2.133293 3.103515 2.488617 1.090169 0.000000 11 C 2.200000 2.316185 2.653093 2.751282 3.464548 12 H 2.386735 2.916721 2.559362 2.725644 3.105508 13 H 2.387383 2.199019 2.590442 3.359930 4.114198 14 C 2.951575 2.858696 3.717508 3.085955 3.911305 15 H 3.584598 3.165212 4.385993 3.859057 4.796718 16 H 3.581838 3.698501 4.364090 3.320528 3.963977 11 12 13 14 15 11 C 0.000000 12 H 1.082974 0.000000 13 H 1.082557 1.817758 0.000000 14 C 1.356859 2.136833 2.138701 0.000000 15 H 2.138817 3.094449 2.507603 1.082461 0.000000 16 H 2.136808 2.500750 3.094324 1.082977 1.817811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256050 -0.714864 -0.293353 2 1 0 -1.829794 -1.206715 -1.079040 3 6 0 -0.429446 -1.425330 0.515417 4 1 0 -0.036914 -1.034117 1.448195 5 1 0 -0.321525 -2.497837 0.422311 6 6 0 -0.417449 1.428101 0.515626 7 1 0 -0.028609 1.034170 1.448770 8 1 0 -0.300966 2.499723 0.422173 9 6 0 -1.249883 0.724559 -0.293310 10 1 0 -1.818895 1.221298 -1.079404 11 6 0 1.500616 0.672840 -0.252884 12 1 0 1.285794 1.245860 -1.146378 13 1 0 1.962859 1.246142 0.540580 14 6 0 1.495558 -0.684010 -0.253262 15 1 0 1.952174 -1.261438 0.540338 16 1 0 1.275801 -1.254870 -1.146942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403676 3.7748417 2.4046073 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 143.6551744014 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) = 0.108630815578 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=3.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.53D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.69D-05 Max=6.22D-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=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.55D-08 Max=8.62D-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=9.74D-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 -- -1.05883 -0.95765 -0.93322 -0.80523 -0.75246 Alpha occ. eigenvalues -- -0.66020 -0.62070 -0.58877 -0.53650 -0.51502 Alpha occ. eigenvalues -- -0.50739 -0.46087 -0.45556 -0.43931 -0.42894 Alpha occ. eigenvalues -- -0.33497 -0.33321 Alpha virt. eigenvalues -- 0.01647 0.03781 0.09273 0.17700 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21520 0.21693 0.21982 0.22190 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23710 0.23880 0.24632 Alpha virt. eigenvalues -- 0.24634 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142115 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862950 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.282044 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861981 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281787 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.847302 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862015 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142348 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862937 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287459 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854553 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861572 0.000000 0.000000 0.000000 14 C 0.000000 4.287550 0.000000 0.000000 15 H 0.000000 0.000000 0.861560 0.000000 16 H 0.000000 0.000000 0.000000 0.854539 Mulliken charges: 1 1 C -0.142115 2 H 0.137050 3 C -0.282044 4 H 0.152714 5 H 0.138019 6 C -0.281787 7 H 0.152698 8 H 0.137985 9 C -0.142348 10 H 0.137063 11 C -0.287459 12 H 0.145447 13 H 0.138428 14 C -0.287550 15 H 0.138440 16 H 0.145461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005065 3 C 0.008688 6 C 0.008896 9 C -0.005285 11 C -0.003584 14 C -0.003650 APT charges: 1 1 C -0.142115 2 H 0.137050 3 C -0.282044 4 H 0.152714 5 H 0.138019 6 C -0.281787 7 H 0.152698 8 H 0.137985 9 C -0.142348 10 H 0.137063 11 C -0.287459 12 H 0.145447 13 H 0.138428 14 C -0.287550 15 H 0.138440 16 H 0.145461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005065 3 C 0.008688 6 C 0.008896 9 C -0.005285 11 C -0.003584 14 C -0.003650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3236 Y= -0.0001 Z= 0.1333 Tot= 0.3500 N-N= 1.436551744014D+02 E-N=-2.452904608588D+02 KE=-2.102493381594D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.051 0.057 56.987 12.449 -0.049 25.948 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 -0.000023617 -0.000004376 -0.000007310 2 1 0.000006939 0.000000799 -0.000015716 3 6 -0.017594113 -0.006792408 0.007047996 4 1 0.000027053 -0.000020437 0.000001540 5 1 -0.000000685 0.000014721 0.000005158 6 6 -0.017591710 0.006968501 0.007016114 7 1 0.000015015 -0.000006952 0.000005059 8 1 0.000010505 -0.000007433 0.000025648 9 6 -0.000023713 0.000007838 -0.000016205 10 1 -0.000003128 -0.000007523 0.000003810 11 6 0.017674186 -0.006912542 -0.007023612 12 1 -0.000012844 -0.000001734 -0.000022332 13 1 -0.000051199 -0.000005007 0.000000852 14 6 0.017562528 0.006768757 -0.007012547 15 1 0.000011259 0.000001919 -0.000002832 16 1 -0.000006475 -0.000004124 -0.000005623 ------------------------------------------------------------------- Cartesian Forces: Max 0.017674186 RMS 0.005819420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016428544 RMS 0.002509490 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 --- -0.01832 0.00169 0.00616 0.00857 0.01026 Eigenvalues --- 0.01185 0.01319 0.01501 0.01621 0.01875 Eigenvalues --- 0.02111 0.02331 0.02541 0.02658 0.03106 Eigenvalues --- 0.03414 0.04032 0.04276 0.04508 0.05446 Eigenvalues --- 0.05858 0.06010 0.06629 0.08083 0.09175 Eigenvalues --- 0.10756 0.10971 0.12154 0.21803 0.22666 Eigenvalues --- 0.25024 0.26081 0.26442 0.27076 0.27235 Eigenvalues --- 0.27330 0.27687 0.27913 0.40332 0.60264 Eigenvalues --- 0.61713 0.69376 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D19 D1 1 -0.52749 -0.49345 0.24571 -0.21711 0.19415 D47 D42 D20 A14 D18 1 0.18056 -0.17600 -0.16960 -0.15778 0.13598 RFO step: Lambda0=1.336934791D-02 Lambda=-3.68854293D-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)= 0.02580001 RMS(Int)= 0.00145829 Iteration 2 RMS(Cart)= 0.00113253 RMS(Int)= 0.00086077 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00086077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06006 0.00001 0.00000 -0.00104 -0.00104 2.05902 R2 2.56484 0.00048 0.00000 0.02418 0.02432 2.58917 R3 2.72014 0.00111 0.00000 -0.03298 -0.03277 2.68737 R4 2.05033 -0.00078 0.00000 -0.00006 0.00042 2.05076 R5 2.04456 -0.00002 0.00000 0.00124 0.00124 2.04580 R6 4.16000 0.01643 0.00000 -0.15372 -0.15361 4.00639 R7 4.37748 0.00340 0.00000 -0.00278 -0.00308 4.37440 R8 2.05028 -0.00004 0.00000 0.00001 0.00061 2.05089 R9 2.04464 -0.00001 0.00000 0.00120 0.00120 2.04585 R10 2.56495 0.00072 0.00000 0.02442 0.02449 2.58943 R11 4.15740 0.01481 0.00000 -0.15576 -0.15609 4.00130 R12 4.37696 0.00366 0.00000 -0.01051 -0.01059 4.36637 R13 4.15554 0.00187 0.00000 0.07319 0.07307 4.22862 R14 2.06012 0.00000 0.00000 -0.00107 -0.00107 2.05905 R15 2.04652 0.00002 0.00000 0.00122 0.00122 2.04774 R16 2.04574 -0.00121 0.00000 0.00002 0.00013 2.04587 R17 2.56409 -0.00107 0.00000 0.02823 0.02802 2.59211 R18 2.04556 0.00000 0.00000 0.00072 0.00072 2.04628 R19 2.04653 0.00001 0.00000 0.00101 0.00101 2.04754 A1 2.11043 0.00001 0.00000 -0.00780 -0.00768 2.10275 A2 2.04143 0.00011 0.00000 0.01716 0.01729 2.05872 A3 2.11861 -0.00004 0.00000 -0.01294 -0.01343 2.10518 A4 2.14585 0.00092 0.00000 -0.00928 -0.01136 2.13449 A5 2.12747 -0.00003 0.00000 -0.01238 -0.01279 2.11468 A6 1.71956 0.00325 0.00000 0.03150 0.03176 1.75133 A7 1.97721 -0.00025 0.00000 -0.00167 -0.00355 1.97366 A8 1.78907 -0.00037 0.00000 -0.01444 -0.01455 1.77452 A9 1.97720 0.00018 0.00000 0.00011 -0.00102 1.97618 A10 2.14622 0.00042 0.00000 -0.01065 -0.01368 2.13254 A11 2.12695 -0.00022 0.00000 -0.01352 -0.01399 2.11296 A12 1.78849 -0.00001 0.00000 -0.01062 -0.01084 1.77766 A13 1.71991 0.00312 0.00000 0.03300 0.03332 1.75323 A14 1.50511 0.00490 0.00000 -0.06284 -0.06250 1.44261 A15 2.11879 0.00021 0.00000 -0.01290 -0.01346 2.10533 A16 2.04136 -0.00002 0.00000 0.01714 0.01730 2.05866 A17 2.11026 -0.00010 0.00000 -0.00779 -0.00762 2.10264 A18 1.50436 0.00072 0.00000 0.06097 0.06192 1.56629 A19 1.50518 -0.00098 0.00000 0.04557 0.04571 1.55089 A20 1.91787 -0.00048 0.00000 0.00277 0.00261 1.92048 A21 1.97428 -0.00013 0.00000 0.06586 0.06577 2.04006 A22 1.72515 0.00040 0.00000 -0.00029 0.00047 1.72562 A23 1.99238 -0.00027 0.00000 0.00053 -0.00313 1.98925 A24 2.12721 -0.00073 0.00000 -0.01728 -0.01937 2.10784 A25 2.13102 0.00119 0.00000 -0.01223 -0.01314 2.11788 A26 1.91762 -0.00142 0.00000 0.00050 0.00011 1.91773 A27 1.50398 0.00026 0.00000 0.04881 0.04936 1.55334 A28 1.50394 0.00100 0.00000 0.06430 0.06537 1.56931 A29 1.72480 -0.00008 0.00000 -0.00347 -0.00236 1.72245 A30 1.22382 0.00035 0.00000 0.04530 0.04517 1.26899 A31 1.97383 -0.00013 0.00000 0.06877 0.06856 2.04239 A32 2.13136 0.00075 0.00000 -0.01330 -0.01478 2.11657 A33 2.12716 -0.00066 0.00000 -0.01710 -0.01925 2.10791 A34 1.99260 -0.00001 0.00000 0.00056 -0.00303 1.98957 D1 -2.86854 -0.00262 0.00000 0.09780 0.09777 -2.77078 D2 -0.01706 0.00009 0.00000 -0.00396 -0.00377 -0.02083 D3 1.91256 0.00196 0.00000 -0.00406 -0.00426 1.90830 D4 0.44883 -0.00314 0.00000 0.12069 0.12031 0.56914 D5 -2.98287 -0.00043 0.00000 0.01892 0.01878 -2.96410 D6 -1.05325 0.00143 0.00000 0.01883 0.01829 -1.03497 D7 -2.97267 -0.00056 0.00000 0.02660 0.02661 -2.94606 D8 -0.00068 0.00001 0.00000 0.00266 0.00262 0.00195 D9 -0.00021 -0.00006 0.00000 0.00231 0.00230 0.00209 D10 2.97178 0.00050 0.00000 -0.02164 -0.02168 2.95010 D11 0.90922 -0.00159 0.00000 -0.00172 -0.00163 0.90759 D12 3.05331 -0.00090 0.00000 0.00296 0.00236 3.05567 D13 -1.23035 -0.00104 0.00000 -0.00826 -0.00751 -1.23785 D14 3.09935 -0.00052 0.00000 -0.00809 -0.00857 3.09079 D15 -1.03975 0.00017 0.00000 -0.00341 -0.00458 -1.04433 D16 0.95978 0.00002 0.00000 -0.01463 -0.01445 0.94534 D17 -1.34781 0.00133 0.00000 -0.01843 -0.01888 -1.36669 D18 2.06211 -0.00014 0.00000 0.07973 0.07937 2.14149 D19 -0.44934 0.00258 0.00000 -0.12177 -0.12137 -0.57070 D20 2.86851 0.00199 0.00000 -0.09925 -0.09915 2.76936 D21 2.98308 0.00091 0.00000 -0.01745 -0.01750 2.96558 D22 0.01774 0.00032 0.00000 0.00507 0.00471 0.02245 D23 1.05413 -0.00123 0.00000 -0.02272 -0.02221 1.03192 D24 -1.91121 -0.00183 0.00000 -0.00020 0.00000 -1.91121 D25 -0.95891 -0.00013 0.00000 0.01803 0.01777 -0.94113 D26 1.04023 -0.00038 0.00000 0.00761 0.00807 1.04831 D27 -3.09873 0.00044 0.00000 0.01259 0.01289 -3.08584 D28 1.23060 0.00081 0.00000 0.01230 0.01149 1.24208 D29 -3.05345 0.00056 0.00000 0.00188 0.00178 -3.05166 D30 -0.90922 0.00138 0.00000 0.00685 0.00660 -0.90262 D31 2.13897 0.00016 0.00000 0.01209 0.01371 2.15268 D32 -0.00002 0.00020 0.00000 -0.00259 -0.00255 -0.00257 D33 -0.45757 0.00085 0.00000 -0.00670 -0.00616 -0.46374 D34 -1.71437 0.00051 0.00000 -0.05864 -0.05818 -1.77255 D35 1.71237 0.00019 0.00000 0.07113 0.07098 1.78336 D36 0.45775 -0.00032 0.00000 0.00303 0.00245 0.46020 D37 0.00019 0.00033 0.00000 -0.00108 -0.00115 -0.00096 D38 -1.25660 -0.00001 0.00000 -0.05303 -0.05318 -1.30978 D39 2.17014 -0.00032 0.00000 0.07675 0.07599 2.24613 D40 -1.71313 -0.00005 0.00000 -0.07359 -0.07339 -1.78653 D41 -2.17069 0.00060 0.00000 -0.07769 -0.07700 -2.24769 D42 2.85570 0.00026 0.00000 -0.12964 -0.12902 2.72668 D43 -0.00074 -0.00006 0.00000 0.00014 0.00015 -0.00060 D44 1.71586 -0.00082 0.00000 0.05140 0.05097 1.76683 D45 1.25831 -0.00018 0.00000 0.04730 0.04736 1.30567 D46 0.00151 -0.00051 0.00000 -0.00465 -0.00466 -0.00315 D47 -2.85493 -0.00083 0.00000 0.12513 0.12451 -2.73042 Item Value Threshold Converged? Maximum Force 0.016429 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.078537 0.001800 NO RMS Displacement 0.025965 0.001200 NO Predicted change in Energy= 5.329096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267848 -0.705825 -0.291178 2 1 0 -1.843666 -1.214353 -1.063857 3 6 0 -0.398865 -1.407101 0.502754 4 1 0 -0.070284 -1.038696 1.469192 5 1 0 -0.279965 -2.477613 0.393807 6 6 0 -0.385834 1.410854 0.500746 7 1 0 -0.060457 1.038983 1.467019 8 1 0 -0.260907 2.480605 0.390836 9 6 0 -1.262116 0.716258 -0.291280 10 1 0 -1.835346 1.229259 -1.062948 11 6 0 1.459892 0.679553 -0.235370 12 1 0 1.308819 1.235954 -1.152879 13 1 0 1.966460 1.239589 0.540406 14 6 0 1.454665 -0.692122 -0.237524 15 1 0 1.959883 -1.257351 0.535663 16 1 0 1.298839 -1.244482 -1.156552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089587 0.000000 3 C 1.370127 2.139830 0.000000 4 H 2.154963 3.097108 1.085214 0.000000 5 H 2.141110 2.483097 1.082591 1.808563 0.000000 6 C 2.425989 3.385996 2.817985 2.652876 3.891378 7 H 2.755614 3.829189 2.650972 2.077704 3.683262 8 H 3.410632 4.274807 3.891762 3.685739 4.958256 9 C 1.422095 2.159245 2.425767 2.756735 3.410979 10 H 2.159220 2.443626 3.386044 3.830248 4.275774 11 C 3.059894 3.897020 2.890316 2.863451 3.659326 12 H 3.339498 3.993757 3.555706 3.735132 4.325166 13 H 3.864831 4.807552 3.549809 3.193987 4.345746 14 C 2.723076 3.440136 2.120089 2.314835 2.568170 15 H 3.377292 4.126415 2.363726 2.245187 2.554620 16 H 2.761685 3.144016 2.379483 2.968396 2.533150 6 7 8 9 10 6 C 0.000000 7 H 1.085284 0.000000 8 H 1.082615 1.810145 0.000000 9 C 1.370269 2.154008 2.140238 0.000000 10 H 2.139907 3.096316 2.481575 1.089603 0.000000 11 C 2.117398 2.310581 2.568477 2.722830 3.441752 12 H 2.374219 2.962699 2.529081 2.760823 3.145458 13 H 2.358854 2.237688 2.554145 3.374801 4.126086 14 C 2.890500 2.863178 3.661178 3.060609 3.898359 15 H 3.552876 3.197241 4.350310 3.867848 4.810671 16 H 3.554654 3.734304 4.324752 3.339414 3.993904 11 12 13 14 15 11 C 0.000000 12 H 1.083618 0.000000 13 H 1.082627 1.816513 0.000000 14 C 1.371687 2.139305 2.144439 0.000000 15 H 2.143847 3.080849 2.496953 1.082842 0.000000 16 H 2.139257 2.480459 3.081557 1.083510 1.816793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262523 -0.712332 -0.278843 2 1 0 -1.843960 -1.223710 -1.045410 3 6 0 -0.381465 -1.409231 0.505577 4 1 0 -0.044445 -1.039284 1.468514 5 1 0 -0.258211 -2.479098 0.395136 6 6 0 -0.383014 1.408753 0.504024 7 1 0 -0.045376 1.038419 1.466674 8 1 0 -0.264800 2.479153 0.393006 9 6 0 -1.264139 0.709761 -0.278706 10 1 0 -1.848255 1.219912 -1.044075 11 6 0 1.458465 0.687115 -0.251997 12 1 0 1.294689 1.242871 -1.167715 13 1 0 1.970424 1.249641 0.518421 14 6 0 1.460302 -0.684569 -0.254383 15 1 0 1.976696 -1.247299 0.513223 16 1 0 1.297484 -1.237583 -1.171804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144682 3.8642993 2.4524904 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 144.1404715293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000007 -0.005474 -0.002476 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113027408739 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.002011041 0.006127184 -0.003127281 2 1 -0.000379715 0.000105828 0.000181274 3 6 -0.001946633 -0.005224020 0.004520431 4 1 -0.000259064 0.000303275 0.000491788 5 1 -0.000255024 -0.000195107 0.000103429 6 6 -0.002398941 0.005056743 0.004646554 7 1 -0.000255990 -0.000111738 0.000594008 8 1 -0.000074396 0.000173586 0.000199695 9 6 -0.002104389 -0.006138265 -0.003274592 10 1 -0.000347938 -0.000110539 0.000158121 11 6 0.005307559 0.003537031 -0.002644709 12 1 -0.000402099 0.000341325 -0.000113880 13 1 0.000261194 0.000084165 0.000362539 14 6 0.005429471 -0.003420962 -0.002387245 15 1 -0.000042437 -0.000150856 0.000331498 16 1 -0.000520556 -0.000377650 -0.000041630 ------------------------------------------------------------------- Cartesian Forces: Max 0.006138265 RMS 0.002523217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005599742 RMS 0.001182162 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 --- -0.04060 0.00169 0.00626 0.00858 0.01028 Eigenvalues --- 0.01207 0.01326 0.01505 0.01622 0.01874 Eigenvalues --- 0.02110 0.02324 0.02620 0.02683 0.03103 Eigenvalues --- 0.03412 0.04037 0.04286 0.04638 0.05441 Eigenvalues --- 0.05853 0.06098 0.06617 0.08062 0.09217 Eigenvalues --- 0.10751 0.10966 0.12149 0.21776 0.22646 Eigenvalues --- 0.25010 0.26080 0.26439 0.27072 0.27232 Eigenvalues --- 0.27325 0.27686 0.27912 0.40087 0.60255 Eigenvalues --- 0.61701 0.68969 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D19 D1 1 -0.54222 -0.50564 0.23546 -0.20449 0.19880 D20 D47 A14 D42 R12 1 -0.17109 0.16593 -0.16509 -0.16138 -0.12586 RFO step: Lambda0=4.787267038D-04 Lambda=-5.00952465D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00983677 RMS(Int)= 0.00019335 Iteration 2 RMS(Cart)= 0.00013798 RMS(Int)= 0.00010424 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00002 0.00000 0.00024 0.00024 2.05926 R2 2.58917 0.00501 0.00000 0.01908 0.01909 2.60825 R3 2.68737 -0.00277 0.00000 -0.02508 -0.02506 2.66231 R4 2.05076 0.00000 0.00000 0.00089 0.00105 2.05181 R5 2.04580 0.00015 0.00000 -0.00066 -0.00066 2.04514 R6 4.00639 0.00424 0.00000 -0.03738 -0.03738 3.96901 R7 4.37440 0.00145 0.00000 0.02984 0.02974 4.40414 R8 2.05089 0.00015 0.00000 0.00055 0.00074 2.05163 R9 2.04585 0.00014 0.00000 -0.00056 -0.00056 2.04528 R10 2.58943 0.00512 0.00000 0.01905 0.01907 2.60850 R11 4.00130 0.00380 0.00000 -0.03559 -0.03556 3.96574 R12 4.36637 0.00135 0.00000 0.03959 0.03941 4.40577 R13 4.22862 0.00084 0.00000 0.08025 0.08034 4.30895 R14 2.05905 0.00002 0.00000 0.00016 0.00016 2.05921 R15 2.04774 0.00033 0.00000 -0.00014 -0.00014 2.04760 R16 2.04587 0.00016 0.00000 0.00069 0.00067 2.04653 R17 2.59211 0.00560 0.00000 0.02086 0.02083 2.61295 R18 2.04628 0.00030 0.00000 0.00036 0.00036 2.04664 R19 2.04754 0.00030 0.00000 -0.00004 -0.00004 2.04749 A1 2.10275 -0.00008 0.00000 -0.00668 -0.00669 2.09606 A2 2.05872 -0.00037 0.00000 0.00814 0.00814 2.06686 A3 2.10518 0.00056 0.00000 0.00025 0.00023 2.10541 A4 2.13449 0.00001 0.00000 -0.00955 -0.00977 2.12473 A5 2.11468 0.00020 0.00000 -0.00579 -0.00586 2.10882 A6 1.75133 0.00032 0.00000 -0.00628 -0.00630 1.74503 A7 1.97366 0.00001 0.00000 0.00351 0.00317 1.97683 A8 1.77452 0.00019 0.00000 0.00718 0.00717 1.78169 A9 1.97618 -0.00009 0.00000 0.00107 0.00075 1.97693 A10 2.13254 0.00009 0.00000 -0.00801 -0.00821 2.12433 A11 2.11296 0.00021 0.00000 -0.00461 -0.00468 2.10828 A12 1.77766 0.00011 0.00000 0.00226 0.00222 1.77988 A13 1.75323 0.00034 0.00000 -0.00678 -0.00681 1.74643 A14 1.44261 0.00117 0.00000 -0.03386 -0.03385 1.40877 A15 2.10533 0.00056 0.00000 0.00003 0.00001 2.10534 A16 2.05866 -0.00038 0.00000 0.00822 0.00822 2.06688 A17 2.10264 -0.00007 0.00000 -0.00656 -0.00658 2.09606 A18 1.56629 0.00012 0.00000 0.01494 0.01510 1.58139 A19 1.55089 -0.00021 0.00000 0.02046 0.02043 1.57132 A20 1.92048 -0.00040 0.00000 -0.00211 -0.00212 1.91836 A21 2.04006 -0.00008 0.00000 0.01233 0.01223 2.05229 A22 1.72562 -0.00007 0.00000 -0.00333 -0.00321 1.72241 A23 1.98925 -0.00011 0.00000 0.00161 0.00129 1.99054 A24 2.10784 -0.00011 0.00000 -0.00407 -0.00424 2.10360 A25 2.11788 0.00041 0.00000 -0.00985 -0.00995 2.10792 A26 1.91773 -0.00052 0.00000 0.00185 0.00184 1.91958 A27 1.55334 0.00008 0.00000 0.01609 0.01606 1.56940 A28 1.56931 0.00011 0.00000 0.01116 0.01129 1.58060 A29 1.72245 -0.00017 0.00000 -0.00023 -0.00016 1.72229 A30 1.26899 0.00011 0.00000 0.01783 0.01797 1.28696 A31 2.04239 -0.00014 0.00000 0.00968 0.00962 2.05200 A32 2.11657 0.00031 0.00000 -0.00856 -0.00865 2.10792 A33 2.10791 -0.00009 0.00000 -0.00401 -0.00416 2.10375 A34 1.98957 -0.00008 0.00000 0.00164 0.00143 1.99100 D1 -2.77078 -0.00062 0.00000 0.04230 0.04227 -2.72851 D2 -0.02083 0.00009 0.00000 0.00621 0.00621 -0.01462 D3 1.90830 0.00065 0.00000 0.00821 0.00818 1.91648 D4 0.56914 -0.00124 0.00000 0.03123 0.03121 0.60036 D5 -2.96410 -0.00053 0.00000 -0.00487 -0.00484 -2.96894 D6 -1.03497 0.00002 0.00000 -0.00287 -0.00287 -1.03784 D7 -2.94606 -0.00063 0.00000 -0.01201 -0.01207 -2.95814 D8 0.00195 -0.00002 0.00000 -0.00299 -0.00299 -0.00104 D9 0.00209 0.00001 0.00000 -0.00284 -0.00283 -0.00074 D10 2.95010 0.00062 0.00000 0.00618 0.00625 2.95635 D11 0.90759 -0.00067 0.00000 0.00265 0.00266 0.91026 D12 3.05567 -0.00041 0.00000 0.00052 0.00051 3.05618 D13 -1.23785 -0.00049 0.00000 0.00179 0.00185 -1.23600 D14 3.09079 -0.00026 0.00000 -0.00338 -0.00348 3.08730 D15 -1.04433 0.00001 0.00000 -0.00551 -0.00563 -1.04996 D16 0.94534 -0.00008 0.00000 -0.00424 -0.00429 0.94105 D17 -1.36669 0.00016 0.00000 -0.02291 -0.02290 -1.38959 D18 2.14149 -0.00047 0.00000 0.01090 0.01093 2.15242 D19 -0.57070 0.00113 0.00000 -0.03158 -0.03157 -0.60228 D20 2.76936 0.00054 0.00000 -0.04249 -0.04247 2.72689 D21 2.96558 0.00052 0.00000 0.00375 0.00374 2.96932 D22 0.02245 -0.00008 0.00000 -0.00716 -0.00715 0.01530 D23 1.03192 0.00005 0.00000 0.00775 0.00777 1.03969 D24 -1.91121 -0.00055 0.00000 -0.00315 -0.00312 -1.91433 D25 -0.94113 0.00003 0.00000 0.00323 0.00323 -0.93791 D26 1.04831 -0.00009 0.00000 0.00420 0.00436 1.05267 D27 -3.08584 0.00019 0.00000 0.00170 0.00179 -3.08405 D28 1.24208 0.00043 0.00000 -0.00356 -0.00365 1.23843 D29 -3.05166 0.00031 0.00000 -0.00259 -0.00252 -3.05418 D30 -0.90262 0.00059 0.00000 -0.00509 -0.00509 -0.90771 D31 2.15268 0.00018 0.00000 0.00502 0.00501 2.15769 D32 -0.00257 0.00006 0.00000 0.00085 0.00087 -0.00171 D33 -0.46374 0.00019 0.00000 0.00413 0.00437 -0.45936 D34 -1.77255 0.00017 0.00000 -0.01663 -0.01647 -1.78903 D35 1.78336 -0.00021 0.00000 0.01425 0.01435 1.79770 D36 0.46020 -0.00002 0.00000 -0.00370 -0.00394 0.45627 D37 -0.00096 0.00012 0.00000 -0.00042 -0.00043 -0.00139 D38 -1.30978 0.00009 0.00000 -0.02119 -0.02128 -1.33105 D39 2.24613 -0.00029 0.00000 0.00970 0.00955 2.25568 D40 -1.78653 0.00023 0.00000 -0.01459 -0.01467 -1.80120 D41 -2.24769 0.00036 0.00000 -0.01131 -0.01117 -2.25886 D42 2.72668 0.00034 0.00000 -0.03208 -0.03201 2.69466 D43 -0.00060 -0.00004 0.00000 -0.00119 -0.00119 -0.00179 D44 1.76683 -0.00028 0.00000 0.02053 0.02038 1.78721 D45 1.30567 -0.00015 0.00000 0.02381 0.02388 1.32955 D46 -0.00315 -0.00017 0.00000 0.00304 0.00304 -0.00011 D47 -2.73042 -0.00055 0.00000 0.03393 0.03386 -2.69657 Item Value Threshold Converged? Maximum Force 0.005600 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.042815 0.001800 NO RMS Displacement 0.009846 0.001200 NO Predicted change in Energy=-1.238123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261810 -0.699864 -0.297015 2 1 0 -1.841029 -1.216319 -1.062033 3 6 0 -0.388414 -1.406617 0.504677 4 1 0 -0.089545 -1.042864 1.483072 5 1 0 -0.277534 -2.477519 0.394595 6 6 0 -0.376347 1.408649 0.504093 7 1 0 -0.083114 1.043679 1.483635 8 1 0 -0.256435 2.478543 0.392919 9 6 0 -1.255533 0.708956 -0.297689 10 1 0 -1.829315 1.229823 -1.063779 11 6 0 1.449552 0.686398 -0.236502 12 1 0 1.307308 1.238354 -1.158011 13 1 0 1.979334 1.237386 0.530693 14 6 0 1.443348 -0.696300 -0.237887 15 1 0 1.968270 -1.253581 0.528179 16 1 0 1.294534 -1.245211 -1.160110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089712 0.000000 3 C 1.380228 2.144967 0.000000 4 H 2.158834 3.094405 1.085770 0.000000 5 H 2.146435 2.481311 1.082240 1.810624 0.000000 6 C 2.423148 3.389469 2.815293 2.655292 3.888967 7 H 2.756807 3.831225 2.656223 2.086553 3.690887 8 H 3.404271 4.275492 3.889007 3.690067 4.956108 9 C 1.408834 2.152606 2.423084 2.756721 3.404315 10 H 2.152598 2.446171 3.389257 3.831234 4.275426 11 C 3.045795 3.889699 2.882391 2.883765 3.659437 12 H 3.331421 3.993327 3.554698 3.759052 4.327819 13 H 3.865625 4.811717 3.549319 3.222860 4.348850 14 C 2.705807 3.425897 2.100311 2.330572 2.556211 15 H 3.379492 4.128065 2.361765 2.278338 2.561154 16 H 2.752678 3.137230 2.372738 2.990490 2.531223 6 7 8 9 10 6 C 0.000000 7 H 1.085675 0.000000 8 H 1.082317 1.810672 0.000000 9 C 1.380360 2.158639 2.146294 0.000000 10 H 2.145068 3.094056 2.480972 1.089689 0.000000 11 C 2.098580 2.331434 2.553105 2.705871 3.425006 12 H 2.371979 2.991566 2.527596 2.754736 3.138049 13 H 2.362049 2.280200 2.560882 3.380802 4.128947 14 C 2.879694 2.884658 3.656064 3.043399 3.886176 15 H 3.547574 3.224667 4.346994 3.863485 4.808667 16 H 3.550267 3.758500 4.322470 3.326467 3.986666 11 12 13 14 15 11 C 0.000000 12 H 1.083544 0.000000 13 H 1.082980 1.817510 0.000000 14 C 1.382712 2.146630 2.148752 0.000000 15 H 2.148795 3.080559 2.490992 1.083034 0.000000 16 H 2.146671 2.483598 3.080755 1.083487 1.817776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266198 -0.691501 -0.282712 2 1 0 -1.857639 -1.203892 -1.041082 3 6 0 -0.388192 -1.404232 0.508586 4 1 0 -0.075596 -1.042777 1.483538 5 1 0 -0.285616 -2.475799 0.396938 6 6 0 -0.357692 1.410896 0.508610 7 1 0 -0.055492 1.043679 1.484580 8 1 0 -0.232074 2.480019 0.396333 9 6 0 -1.250701 0.717247 -0.283084 10 1 0 -1.829923 1.242121 -1.042315 11 6 0 1.454707 0.676959 -0.253351 12 1 0 1.305381 1.230149 -1.172998 13 1 0 1.996967 1.224205 0.507780 14 6 0 1.439430 -0.705668 -0.255031 15 1 0 1.969558 -1.266635 0.504734 16 1 0 1.276316 -1.253278 -1.175608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4095388 3.8948189 2.4693599 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 144.1958268074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000101 -0.000457 0.005731 Ang= -0.66 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) = 0.112741813695 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 -0.002340456 0.003433291 -0.002268123 2 1 -0.000240239 -0.000029584 0.000155543 3 6 0.005711828 -0.000624094 0.000623413 4 1 -0.000399010 -0.000039760 0.000251580 5 1 -0.000081051 -0.000083175 0.000091824 6 6 0.005672479 0.000705056 0.000531020 7 1 -0.000313372 0.000003101 0.000267695 8 1 -0.000099290 0.000093328 0.000129355 9 6 -0.002351797 -0.003416192 -0.002255093 10 1 -0.000252197 0.000032821 0.000166280 11 6 -0.003349042 0.005371338 0.001400992 12 1 0.000226708 -0.000019100 -0.000240907 13 1 0.000396141 -0.000011085 0.000007480 14 6 -0.003233441 -0.005442413 0.001424049 15 1 0.000391973 0.000016589 -0.000041224 16 1 0.000260763 0.000009880 -0.000243882 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711828 RMS 0.002022607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004290117 RMS 0.000818624 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 --- -0.07532 0.00175 0.00790 0.00918 0.01031 Eigenvalues --- 0.01286 0.01415 0.01524 0.01697 0.01909 Eigenvalues --- 0.02110 0.02388 0.02644 0.02861 0.03265 Eigenvalues --- 0.03412 0.04074 0.04282 0.04733 0.05446 Eigenvalues --- 0.05845 0.06225 0.06633 0.08056 0.09211 Eigenvalues --- 0.10753 0.10970 0.12147 0.21745 0.22622 Eigenvalues --- 0.24996 0.26080 0.26437 0.27069 0.27230 Eigenvalues --- 0.27314 0.27686 0.27909 0.39580 0.60252 Eigenvalues --- 0.61675 0.67877 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D1 D19 1 -0.54174 -0.49822 0.22913 0.21341 -0.19857 D20 A14 D47 D42 R3 1 -0.18523 -0.18320 0.15662 -0.14719 -0.13342 RFO step: Lambda0=3.739103073D-04 Lambda=-1.10584827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514612 RMS(Int)= 0.00004195 Iteration 2 RMS(Cart)= 0.00003160 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00003 0.00000 0.00006 0.00006 2.05931 R2 2.60825 0.00384 0.00000 -0.00162 -0.00163 2.60662 R3 2.66231 -0.00153 0.00000 0.00430 0.00430 2.66661 R4 2.05181 0.00024 0.00000 -0.00040 -0.00038 2.05143 R5 2.04514 0.00006 0.00000 -0.00055 -0.00055 2.04458 R6 3.96901 -0.00268 0.00000 0.02959 0.02959 3.99860 R7 4.40414 -0.00042 0.00000 0.00323 0.00321 4.40735 R8 2.05163 0.00021 0.00000 -0.00031 -0.00026 2.05137 R9 2.04528 0.00007 0.00000 -0.00064 -0.00064 2.04464 R10 2.60850 0.00379 0.00000 -0.00185 -0.00185 2.60665 R11 3.96574 -0.00237 0.00000 0.03182 0.03183 3.99757 R12 4.40577 -0.00062 0.00000 -0.00409 -0.00412 4.40166 R13 4.30895 -0.00012 0.00000 -0.01992 -0.01992 4.28903 R14 2.05921 0.00003 0.00000 0.00009 0.00009 2.05930 R15 2.04760 0.00017 0.00000 -0.00031 -0.00031 2.04729 R16 2.04653 0.00032 0.00000 -0.00014 -0.00014 2.04639 R17 2.61295 0.00429 0.00000 -0.00247 -0.00247 2.61047 R18 2.04664 0.00015 0.00000 -0.00034 -0.00034 2.04630 R19 2.04749 0.00017 0.00000 -0.00023 -0.00023 2.04726 A1 2.09606 0.00000 0.00000 0.00070 0.00070 2.09676 A2 2.06686 -0.00006 0.00000 -0.00198 -0.00199 2.06487 A3 2.10541 0.00007 0.00000 0.00214 0.00213 2.10754 A4 2.12473 -0.00033 0.00000 0.00077 0.00073 2.12545 A5 2.10882 0.00002 0.00000 0.00249 0.00248 2.11131 A6 1.74503 -0.00026 0.00000 -0.00122 -0.00123 1.74380 A7 1.97683 0.00002 0.00000 0.00184 0.00180 1.97862 A8 1.78169 0.00004 0.00000 0.00038 0.00038 1.78207 A9 1.97693 -0.00004 0.00000 0.00150 0.00146 1.97839 A10 2.12433 -0.00023 0.00000 0.00169 0.00161 2.12593 A11 2.10828 0.00007 0.00000 0.00288 0.00286 2.11114 A12 1.77988 0.00005 0.00000 0.00335 0.00335 1.78323 A13 1.74643 -0.00029 0.00000 -0.00158 -0.00160 1.74483 A14 1.40877 -0.00074 0.00000 0.01595 0.01597 1.42474 A15 2.10534 0.00003 0.00000 0.00218 0.00218 2.10752 A16 2.06688 -0.00004 0.00000 -0.00193 -0.00194 2.06494 A17 2.09606 0.00002 0.00000 0.00068 0.00068 2.09674 A18 1.58139 0.00002 0.00000 -0.01016 -0.01013 1.57127 A19 1.57132 0.00026 0.00000 -0.00819 -0.00819 1.56313 A20 1.91836 0.00000 0.00000 0.00030 0.00030 1.91866 A21 2.05229 0.00017 0.00000 -0.00980 -0.00983 2.04246 A22 1.72241 -0.00015 0.00000 0.00027 0.00031 1.72272 A23 1.99054 0.00010 0.00000 0.00289 0.00279 1.99333 A24 2.10360 0.00003 0.00000 0.00252 0.00246 2.10607 A25 2.10792 -0.00023 0.00000 0.00217 0.00214 2.11006 A26 1.91958 0.00000 0.00000 -0.00198 -0.00197 1.91760 A27 1.56940 0.00016 0.00000 -0.00595 -0.00595 1.56345 A28 1.58060 0.00004 0.00000 -0.00825 -0.00823 1.57237 A29 1.72229 -0.00018 0.00000 -0.00179 -0.00177 1.72052 A30 1.28696 0.00015 0.00000 -0.00491 -0.00490 1.28205 A31 2.05200 0.00019 0.00000 -0.00861 -0.00863 2.04337 A32 2.10792 -0.00014 0.00000 0.00246 0.00243 2.11035 A33 2.10375 0.00002 0.00000 0.00233 0.00228 2.10603 A34 1.99100 0.00004 0.00000 0.00201 0.00194 1.99294 D1 -2.72851 0.00076 0.00000 -0.01318 -0.01318 -2.74169 D2 -0.01462 -0.00007 0.00000 0.00152 0.00153 -0.01309 D3 1.91648 -0.00020 0.00000 0.00216 0.00216 1.91864 D4 0.60036 0.00071 0.00000 -0.01834 -0.01834 0.58202 D5 -2.96894 -0.00012 0.00000 -0.00363 -0.00363 -2.97257 D6 -1.03784 -0.00024 0.00000 -0.00299 -0.00300 -1.04084 D7 -2.95814 -0.00004 0.00000 -0.00344 -0.00344 -2.96157 D8 -0.00104 0.00001 0.00000 0.00237 0.00237 0.00133 D9 -0.00074 0.00001 0.00000 0.00190 0.00190 0.00116 D10 2.95635 0.00006 0.00000 0.00771 0.00771 2.96406 D11 0.91026 0.00012 0.00000 -0.00077 -0.00076 0.90949 D12 3.05618 0.00004 0.00000 -0.00112 -0.00113 3.05505 D13 -1.23600 0.00009 0.00000 0.00080 0.00081 -1.23519 D14 3.08730 0.00006 0.00000 0.00161 0.00160 3.08890 D15 -1.04996 -0.00003 0.00000 0.00125 0.00123 -1.04872 D16 0.94105 0.00002 0.00000 0.00318 0.00317 0.94422 D17 -1.38959 -0.00024 0.00000 0.00422 0.00423 -1.38536 D18 2.15242 0.00025 0.00000 -0.01213 -0.01211 2.14031 D19 -0.60228 -0.00053 0.00000 0.02042 0.02042 -0.58186 D20 2.72689 -0.00057 0.00000 0.01479 0.01478 2.74167 D21 2.96932 0.00003 0.00000 0.00320 0.00320 2.97252 D22 0.01530 -0.00001 0.00000 -0.00244 -0.00244 0.01286 D23 1.03969 0.00014 0.00000 -0.00102 -0.00100 1.03869 D24 -1.91433 0.00010 0.00000 -0.00666 -0.00664 -1.92097 D25 -0.93791 -0.00004 0.00000 -0.00357 -0.00358 -0.94148 D26 1.05267 0.00006 0.00000 -0.00083 -0.00081 1.05186 D27 -3.08405 -0.00008 0.00000 -0.00193 -0.00193 -3.08598 D28 1.23843 -0.00005 0.00000 0.00017 0.00014 1.23857 D29 -3.05418 0.00005 0.00000 0.00291 0.00291 -3.05128 D30 -0.90771 -0.00010 0.00000 0.00181 0.00179 -0.90593 D31 2.15769 0.00001 0.00000 -0.00215 -0.00210 2.15559 D32 -0.00171 -0.00002 0.00000 -0.00022 -0.00021 -0.00192 D33 -0.45936 -0.00008 0.00000 0.00073 0.00076 -0.45860 D34 -1.78903 -0.00015 0.00000 0.00745 0.00748 -1.78155 D35 1.79770 0.00004 0.00000 -0.01087 -0.01085 1.78686 D36 0.45627 0.00006 0.00000 -0.00007 -0.00011 0.45615 D37 -0.00139 0.00000 0.00000 0.00088 0.00086 -0.00053 D38 -1.33105 -0.00007 0.00000 0.00760 0.00758 -1.32348 D39 2.25568 0.00012 0.00000 -0.01071 -0.01075 2.24493 D40 -1.80120 -0.00007 0.00000 0.01117 0.01116 -1.79004 D41 -2.25886 -0.00012 0.00000 0.01212 0.01214 -2.24672 D42 2.69466 -0.00019 0.00000 0.01884 0.01885 2.71352 D43 -0.00179 0.00000 0.00000 0.00053 0.00053 -0.00126 D44 1.78721 0.00018 0.00000 -0.00930 -0.00932 1.77789 D45 1.32955 0.00013 0.00000 -0.00835 -0.00834 1.32121 D46 -0.00011 0.00005 0.00000 -0.00163 -0.00163 -0.00174 D47 -2.69657 0.00024 0.00000 -0.01995 -0.01995 -2.71652 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.019790 0.001800 NO RMS Displacement 0.005146 0.001200 NO Predicted change in Energy= 1.325100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263056 -0.700567 -0.297926 2 1 0 -1.843482 -1.215227 -1.063280 3 6 0 -0.394032 -1.409079 0.505479 4 1 0 -0.085363 -1.040049 1.478620 5 1 0 -0.284241 -2.480072 0.398095 6 6 0 -0.382695 1.412644 0.504423 7 1 0 -0.075225 1.041741 1.477196 8 1 0 -0.265212 2.482818 0.396709 9 6 0 -1.257863 0.710531 -0.297958 10 1 0 -1.835476 1.229481 -1.062535 11 6 0 1.459489 0.684725 -0.238213 12 1 0 1.308735 1.238915 -1.156830 13 1 0 1.979752 1.237864 0.533826 14 6 0 1.453820 -0.696665 -0.239662 15 1 0 1.970749 -1.255918 0.530142 16 1 0 1.297369 -1.247628 -1.159250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089742 0.000000 3 C 1.379366 2.144642 0.000000 4 H 2.158316 3.095631 1.085571 0.000000 5 H 2.146896 2.483281 1.081948 1.811285 0.000000 6 C 2.425790 3.390766 2.821746 2.655781 3.895412 7 H 2.756381 3.830751 2.655634 2.081816 3.689351 8 H 3.407660 4.277621 3.895547 3.689644 4.962926 9 C 1.411107 2.153419 2.425790 2.755996 3.407693 10 H 2.153457 2.444721 3.390933 3.830292 4.277914 11 C 3.055299 3.898740 2.893550 2.882521 3.668981 12 H 3.333679 3.996002 3.560134 3.752704 4.334308 13 H 3.868479 4.815135 3.555554 3.216555 4.355127 14 C 2.717504 3.437944 2.115969 2.332271 2.570628 15 H 3.384022 4.133885 2.369864 2.274600 2.569235 16 H 2.756253 3.142484 2.378702 2.985531 2.538845 6 7 8 9 10 6 C 0.000000 7 H 1.085539 0.000000 8 H 1.081978 1.811146 0.000000 9 C 1.379382 2.158588 2.146839 0.000000 10 H 2.144640 3.095798 2.483139 1.089736 0.000000 11 C 2.115423 2.329256 2.571159 2.718131 3.439922 12 H 2.377157 2.981999 2.537339 2.757585 3.145639 13 H 2.369086 2.269657 2.570715 3.384094 4.135747 14 C 2.894069 2.882297 3.670034 3.055622 3.899568 15 H 3.558171 3.219030 4.358379 3.869961 4.816760 16 H 3.559138 3.751809 4.333462 3.332479 3.995014 11 12 13 14 15 11 C 0.000000 12 H 1.083380 0.000000 13 H 1.082903 1.818951 0.000000 14 C 1.381403 2.146793 2.148788 0.000000 15 H 2.148918 3.083558 2.493801 1.082855 0.000000 16 H 2.146760 2.486569 3.083799 1.083365 1.818668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259329 -0.707314 -0.284569 2 1 0 -1.844941 -1.225097 -1.043842 3 6 0 -0.378228 -1.411147 0.509744 4 1 0 -0.061416 -1.040428 1.479621 5 1 0 -0.263859 -2.481545 0.401219 6 6 0 -0.381930 1.410596 0.508580 7 1 0 -0.062380 1.041387 1.478098 8 1 0 -0.271275 2.481375 0.399653 9 6 0 -1.261651 0.703791 -0.284650 10 1 0 -1.849947 1.219618 -1.043172 11 6 0 1.456275 0.692459 -0.253194 12 1 0 1.293017 1.245791 -1.170190 13 1 0 1.981592 1.248401 0.513389 14 6 0 1.457948 -0.688942 -0.254589 15 1 0 1.985832 -1.245394 0.509790 16 1 0 1.294869 -1.240777 -1.172500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987105 3.8647457 2.4541472 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 144.0388857105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000171 0.000791 -0.005891 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) = 0.112860479949 A.U. after 14 cycles NFock= 13 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 -0.000011425 -0.000382119 -0.000036454 2 1 -0.000008159 -0.000013058 0.000003054 3 6 -0.000279707 -0.000096557 0.000174356 4 1 0.000002089 -0.000006862 -0.000006966 5 1 0.000041393 0.000024844 -0.000017217 6 6 -0.000335981 0.000093878 0.000224988 7 1 -0.000097903 0.000001174 0.000056467 8 1 0.000055015 -0.000036123 -0.000031003 9 6 0.000022100 0.000384514 -0.000033592 10 1 0.000013904 0.000011338 -0.000014102 11 6 0.000437822 -0.000136540 -0.000209712 12 1 -0.000053282 -0.000008706 0.000042796 13 1 -0.000014706 -0.000003587 -0.000045469 14 6 0.000371450 0.000154349 -0.000157032 15 1 -0.000080043 0.000005841 0.000011348 16 1 -0.000062567 0.000007614 0.000038538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437822 RMS 0.000149207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365143 RMS 0.000056812 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 --- -0.08183 0.00176 0.00814 0.00935 0.01035 Eigenvalues --- 0.01305 0.01448 0.01541 0.01719 0.01887 Eigenvalues --- 0.02112 0.02427 0.02645 0.02904 0.03356 Eigenvalues --- 0.03462 0.04111 0.04281 0.04726 0.05452 Eigenvalues --- 0.05849 0.06222 0.06633 0.08056 0.09184 Eigenvalues --- 0.10752 0.10970 0.12148 0.21761 0.22633 Eigenvalues --- 0.25000 0.26080 0.26438 0.27070 0.27229 Eigenvalues --- 0.27310 0.27686 0.27909 0.39555 0.60255 Eigenvalues --- 0.61669 0.67767 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D1 D19 1 -0.54207 -0.50214 0.22463 0.21075 -0.19571 A14 D20 D47 D42 R3 1 -0.18577 -0.18338 0.15655 -0.14570 -0.14228 RFO step: Lambda0=1.913378990D-06 Lambda=-2.26753431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114395 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R2 2.60662 0.00001 0.00000 0.00076 0.00076 2.60738 R3 2.66661 0.00037 0.00000 0.00012 0.00012 2.66672 R4 2.05143 -0.00002 0.00000 0.00000 0.00000 2.05143 R5 2.04458 -0.00002 0.00000 -0.00007 -0.00007 2.04451 R6 3.99860 0.00023 0.00000 -0.00233 -0.00233 3.99627 R7 4.40735 0.00005 0.00000 0.00035 0.00035 4.40771 R8 2.05137 -0.00002 0.00000 0.00003 0.00003 2.05140 R9 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04452 R10 2.60665 0.00000 0.00000 0.00073 0.00073 2.60739 R11 3.99757 0.00024 0.00000 -0.00152 -0.00152 3.99605 R12 4.40166 0.00012 0.00000 0.00487 0.00487 4.40653 R13 4.28903 0.00007 0.00000 0.00681 0.00681 4.29584 R14 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05917 R15 2.04729 -0.00003 0.00000 -0.00010 -0.00010 2.04719 R16 2.04639 -0.00006 0.00000 -0.00019 -0.00019 2.04620 R17 2.61047 -0.00006 0.00000 0.00071 0.00071 2.61119 R18 2.04630 -0.00003 0.00000 -0.00011 -0.00011 2.04619 R19 2.04726 -0.00003 0.00000 -0.00007 -0.00007 2.04720 A1 2.09676 0.00001 0.00000 0.00018 0.00018 2.09694 A2 2.06487 0.00004 0.00000 0.00055 0.00055 2.06542 A3 2.10754 -0.00005 0.00000 -0.00077 -0.00077 2.10677 A4 2.12545 0.00002 0.00000 -0.00027 -0.00027 2.12518 A5 2.11131 -0.00001 0.00000 -0.00005 -0.00004 2.11126 A6 1.74380 0.00003 0.00000 0.00026 0.00026 1.74406 A7 1.97862 0.00001 0.00000 0.00000 0.00000 1.97862 A8 1.78207 -0.00002 0.00000 -0.00073 -0.00073 1.78134 A9 1.97839 0.00001 0.00000 0.00026 0.00027 1.97866 A10 2.12593 0.00002 0.00000 -0.00061 -0.00061 2.12533 A11 2.11114 -0.00001 0.00000 0.00009 0.00009 2.11123 A12 1.78323 -0.00003 0.00000 -0.00200 -0.00200 1.78124 A13 1.74483 0.00002 0.00000 -0.00056 -0.00057 1.74426 A14 1.42474 0.00004 0.00000 -0.00374 -0.00374 1.42100 A15 2.10752 -0.00003 0.00000 -0.00069 -0.00069 2.10683 A16 2.06494 0.00002 0.00000 0.00047 0.00047 2.06541 A17 2.09674 0.00000 0.00000 0.00016 0.00016 2.09690 A18 1.57127 -0.00001 0.00000 0.00070 0.00070 1.57197 A19 1.56313 -0.00003 0.00000 0.00013 0.00013 1.56326 A20 1.91866 0.00000 0.00000 -0.00066 -0.00067 1.91800 A21 2.04246 -0.00003 0.00000 0.00050 0.00050 2.04296 A22 1.72272 0.00000 0.00000 -0.00132 -0.00132 1.72141 A23 1.99333 0.00000 0.00000 0.00018 0.00018 1.99351 A24 2.10607 0.00002 0.00000 -0.00025 -0.00025 2.10582 A25 2.11006 0.00000 0.00000 0.00005 0.00005 2.11011 A26 1.91760 0.00002 0.00000 0.00019 0.00019 1.91779 A27 1.56345 -0.00003 0.00000 0.00009 0.00009 1.56354 A28 1.57237 -0.00002 0.00000 -0.00027 -0.00027 1.57210 A29 1.72052 0.00002 0.00000 0.00018 0.00018 1.72071 A30 1.28205 -0.00002 0.00000 0.00005 0.00005 1.28210 A31 2.04337 -0.00004 0.00000 -0.00024 -0.00024 2.04314 A32 2.11035 0.00000 0.00000 -0.00015 -0.00015 2.11020 A33 2.10603 0.00001 0.00000 -0.00027 -0.00027 2.10577 A34 1.99294 0.00000 0.00000 0.00044 0.00044 1.99338 D1 -2.74169 -0.00005 0.00000 0.00162 0.00162 -2.74007 D2 -0.01309 0.00003 0.00000 0.00070 0.00070 -0.01239 D3 1.91864 0.00002 0.00000 -0.00004 -0.00004 1.91860 D4 0.58202 -0.00004 0.00000 0.00185 0.00185 0.58386 D5 -2.97257 0.00004 0.00000 0.00093 0.00093 -2.97164 D6 -1.04084 0.00003 0.00000 0.00019 0.00019 -1.04065 D7 -2.96157 0.00000 0.00000 -0.00101 -0.00101 -2.96258 D8 0.00133 -0.00001 0.00000 -0.00137 -0.00137 -0.00004 D9 0.00116 -0.00001 0.00000 -0.00127 -0.00127 -0.00011 D10 2.96406 -0.00002 0.00000 -0.00163 -0.00163 2.96244 D11 0.90949 0.00002 0.00000 -0.00006 -0.00006 0.90943 D12 3.05505 0.00001 0.00000 -0.00014 -0.00014 3.05491 D13 -1.23519 0.00001 0.00000 0.00030 0.00030 -1.23489 D14 3.08890 0.00002 0.00000 -0.00027 -0.00027 3.08863 D15 -1.04872 0.00001 0.00000 -0.00036 -0.00036 -1.04908 D16 0.94422 0.00001 0.00000 0.00009 0.00009 0.94430 D17 -1.38536 0.00004 0.00000 0.00096 0.00095 -1.38441 D18 2.14031 -0.00002 0.00000 0.00160 0.00160 2.14190 D19 -0.58186 0.00003 0.00000 -0.00165 -0.00165 -0.58351 D20 2.74167 0.00004 0.00000 -0.00131 -0.00131 2.74036 D21 2.97252 -0.00003 0.00000 -0.00098 -0.00098 2.97154 D22 0.01286 -0.00003 0.00000 -0.00064 -0.00064 0.01222 D23 1.03869 0.00000 0.00000 0.00185 0.00185 1.04054 D24 -1.92097 0.00000 0.00000 0.00219 0.00219 -1.91878 D25 -0.94148 0.00000 0.00000 -0.00148 -0.00148 -0.94297 D26 1.05186 -0.00001 0.00000 -0.00131 -0.00131 1.05055 D27 -3.08598 -0.00001 0.00000 -0.00136 -0.00136 -3.08733 D28 1.23857 -0.00002 0.00000 -0.00233 -0.00233 1.23624 D29 -3.05128 -0.00002 0.00000 -0.00216 -0.00216 -3.05343 D30 -0.90593 -0.00003 0.00000 -0.00220 -0.00220 -0.90813 D31 2.15559 -0.00001 0.00000 -0.00196 -0.00196 2.15364 D32 -0.00192 0.00000 0.00000 0.00116 0.00116 -0.00075 D33 -0.45860 0.00002 0.00000 0.00115 0.00116 -0.45745 D34 -1.78155 0.00003 0.00000 0.00100 0.00100 -1.78055 D35 1.78686 0.00000 0.00000 0.00082 0.00082 1.78768 D36 0.45615 -0.00002 0.00000 0.00020 0.00020 0.45635 D37 -0.00053 0.00000 0.00000 0.00019 0.00019 -0.00034 D38 -1.32348 0.00001 0.00000 0.00003 0.00003 -1.32345 D39 2.24493 -0.00002 0.00000 -0.00014 -0.00014 2.24478 D40 -1.79004 0.00001 0.00000 0.00086 0.00086 -1.78918 D41 -2.24672 0.00002 0.00000 0.00085 0.00085 -2.24587 D42 2.71352 0.00004 0.00000 0.00069 0.00069 2.71421 D43 -0.00126 0.00000 0.00000 0.00052 0.00052 -0.00075 D44 1.77789 -0.00003 0.00000 0.00089 0.00089 1.77878 D45 1.32121 -0.00002 0.00000 0.00088 0.00088 1.32209 D46 -0.00174 0.00000 0.00000 0.00072 0.00072 -0.00102 D47 -2.71652 -0.00004 0.00000 0.00055 0.00055 -2.71597 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004381 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-1.770721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263094 -0.700571 -0.298287 2 1 0 -1.843507 -1.215557 -1.063318 3 6 0 -0.393411 -1.408630 0.505490 4 1 0 -0.086029 -1.039541 1.479015 5 1 0 -0.282805 -2.479497 0.398072 6 6 0 -0.382213 1.411826 0.505376 7 1 0 -0.077544 1.040442 1.478864 8 1 0 -0.263008 2.481750 0.397700 9 6 0 -1.257433 0.710587 -0.298376 10 1 0 -1.833672 1.230106 -1.063500 11 6 0 1.458883 0.685129 -0.238866 12 1 0 1.307325 1.238543 -1.157755 13 1 0 1.979747 1.238701 0.532316 14 6 0 1.453239 -0.696640 -0.239539 15 1 0 1.970315 -1.255280 0.530528 16 1 0 1.296479 -1.247855 -1.158882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089661 0.000000 3 C 1.379766 2.145044 0.000000 4 H 2.158515 3.095670 1.085570 0.000000 5 H 2.147198 2.483746 1.081910 1.811252 0.000000 6 C 2.425706 3.391066 2.820479 2.654223 3.894072 7 H 2.755889 3.830255 2.654276 2.080000 3.687847 8 H 3.407599 4.278157 3.894056 3.687825 4.961286 9 C 1.411169 2.153752 2.425657 2.755767 3.407576 10 H 2.153746 2.445683 3.391019 3.830135 4.278146 11 C 3.054972 3.898475 2.892902 2.883116 3.667972 12 H 3.332552 3.994905 3.558990 3.752820 4.332774 13 H 3.868682 4.815257 3.555413 3.217772 4.354556 14 C 2.716971 3.437502 2.114737 2.332457 2.568847 15 H 3.383722 4.133662 2.368828 2.274802 2.567645 16 H 2.755278 3.141606 2.377333 2.985503 2.536766 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.081915 1.811265 0.000000 9 C 1.379770 2.158594 2.147189 0.000000 10 H 2.145024 3.095735 2.483688 1.089663 0.000000 11 C 2.114620 2.331834 2.568651 2.717087 3.437722 12 H 2.377093 2.984773 2.535932 2.755949 3.142422 13 H 2.368450 2.273259 2.567730 3.383532 4.133868 14 C 2.892994 2.883342 3.667934 3.054749 3.898082 15 H 3.556470 3.219225 4.355544 3.869118 4.815432 16 H 3.558324 3.752592 4.331847 3.331431 3.993398 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082804 1.818926 0.000000 14 C 1.381781 2.146939 2.149073 0.000000 15 H 2.149120 3.083668 2.494000 1.082797 0.000000 16 H 2.146912 2.486422 3.083824 1.083330 1.818850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260621 -0.705166 -0.284871 2 1 0 -1.847109 -1.222286 -1.043806 3 6 0 -0.380072 -1.410040 0.509824 4 1 0 -0.063903 -1.039789 1.480088 5 1 0 -0.266733 -2.480509 0.401284 6 6 0 -0.379036 1.410438 0.509530 7 1 0 -0.062912 1.040212 1.479802 8 1 0 -0.264812 2.480777 0.400595 9 6 0 -1.260045 0.706002 -0.285050 10 1 0 -1.846085 1.223397 -1.044146 11 6 0 1.456818 0.690331 -0.253824 12 1 0 1.293709 1.243141 -1.171098 13 1 0 1.983685 1.245822 0.511881 14 6 0 1.456145 -0.691449 -0.254407 15 1 0 1.983219 -1.248177 0.510247 16 1 0 1.291808 -1.243280 -1.172056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993071 3.8662238 2.4556324 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 144.0483912848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000029 0.000850 Ang= -0.10 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) = 0.112860330669 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040316 0.000002697 0.000017895 2 1 -0.000002973 -0.000003639 0.000005996 3 6 -0.000057373 0.000013198 -0.000003249 4 1 -0.000017091 -0.000008980 0.000008385 5 1 -0.000007689 -0.000001271 -0.000005052 6 6 -0.000052265 -0.000019109 -0.000024803 7 1 -0.000047313 0.000009342 0.000026158 8 1 -0.000017176 0.000002786 0.000002068 9 6 0.000033283 0.000007376 0.000028016 10 1 -0.000005114 0.000003523 0.000007137 11 6 0.000020685 -0.000085700 -0.000007240 12 1 0.000010325 -0.000003733 0.000002706 13 1 0.000052101 -0.000003677 -0.000032786 14 6 0.000012867 0.000079303 -0.000012394 15 1 0.000013354 0.000004213 -0.000010825 16 1 0.000024064 0.000003670 -0.000002010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085700 RMS 0.000026753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071695 RMS 0.000013413 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 --- -0.07967 0.00136 0.00799 0.00892 0.01037 Eigenvalues --- 0.01315 0.01405 0.01560 0.01670 0.01880 Eigenvalues --- 0.02112 0.02437 0.02643 0.02887 0.03352 Eigenvalues --- 0.03463 0.04134 0.04286 0.04693 0.05449 Eigenvalues --- 0.05850 0.06204 0.06603 0.08046 0.09126 Eigenvalues --- 0.10746 0.10969 0.12147 0.21759 0.22631 Eigenvalues --- 0.24999 0.26080 0.26439 0.27070 0.27229 Eigenvalues --- 0.27311 0.27686 0.27909 0.39693 0.60255 Eigenvalues --- 0.61670 0.67962 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D1 D19 1 -0.53960 -0.50400 0.22092 0.20652 -0.19532 D20 A14 D47 D42 R3 1 -0.18223 -0.17787 0.16132 -0.15315 -0.14218 RFO step: Lambda0=2.906401059D-08 Lambda=-2.37935542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061000 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R2 2.60738 -0.00004 0.00000 0.00005 0.00005 2.60743 R3 2.66672 -0.00002 0.00000 -0.00014 -0.00014 2.66658 R4 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R5 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R6 3.99627 0.00004 0.00000 -0.00014 -0.00014 3.99614 R7 4.40771 0.00002 0.00000 0.00032 0.00032 4.40802 R8 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R9 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R10 2.60739 -0.00005 0.00000 0.00001 0.00001 2.60739 R11 3.99605 0.00004 0.00000 0.00040 0.00040 3.99645 R12 4.40653 0.00002 0.00000 0.00099 0.00099 4.40752 R13 4.29584 0.00003 0.00000 0.00266 0.00266 4.29849 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R15 2.04719 -0.00001 0.00000 0.00000 0.00000 2.04719 R16 2.04620 -0.00001 0.00000 -0.00003 -0.00003 2.04618 R17 2.61119 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R18 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A2 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A3 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A4 2.12518 0.00001 0.00000 0.00002 0.00002 2.12520 A5 2.11126 0.00000 0.00000 -0.00012 -0.00012 2.11114 A6 1.74406 0.00000 0.00000 0.00009 0.00009 1.74415 A7 1.97862 0.00000 0.00000 0.00000 0.00000 1.97863 A8 1.78134 0.00000 0.00000 -0.00005 -0.00005 1.78129 A9 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97861 A10 2.12533 0.00000 0.00000 -0.00006 -0.00006 2.12527 A11 2.11123 -0.00001 0.00000 -0.00003 -0.00003 2.11120 A12 1.78124 0.00001 0.00000 0.00032 0.00032 1.78156 A13 1.74426 0.00001 0.00000 -0.00027 -0.00027 1.74400 A14 1.42100 0.00001 0.00000 -0.00072 -0.00072 1.42028 A15 2.10683 0.00000 0.00000 -0.00002 -0.00002 2.10682 A16 2.06541 0.00000 0.00000 0.00005 0.00006 2.06546 A17 2.09690 0.00000 0.00000 -0.00003 -0.00003 2.09686 A18 1.57197 0.00000 0.00000 0.00009 0.00009 1.57206 A19 1.56326 0.00001 0.00000 0.00034 0.00034 1.56360 A20 1.91800 0.00000 0.00000 -0.00009 -0.00009 1.91791 A21 2.04296 0.00000 0.00000 0.00011 0.00011 2.04307 A22 1.72141 0.00000 0.00000 -0.00047 -0.00047 1.72093 A23 1.99351 0.00000 0.00000 -0.00014 -0.00014 1.99337 A24 2.10582 0.00000 0.00000 -0.00010 -0.00010 2.10572 A25 2.11011 0.00000 0.00000 0.00010 0.00010 2.11021 A26 1.91779 0.00000 0.00000 0.00008 0.00008 1.91787 A27 1.56354 0.00001 0.00000 0.00058 0.00058 1.56412 A28 1.57210 0.00001 0.00000 -0.00023 -0.00023 1.57187 A29 1.72071 0.00000 0.00000 0.00055 0.00055 1.72126 A30 1.28210 0.00000 0.00000 0.00019 0.00019 1.28229 A31 2.04314 0.00000 0.00000 -0.00038 -0.00038 2.04276 A32 2.11020 0.00000 0.00000 -0.00008 -0.00008 2.11011 A33 2.10577 -0.00001 0.00000 -0.00004 -0.00004 2.10572 A34 1.99338 0.00000 0.00000 -0.00005 -0.00005 1.99333 D1 -2.74007 0.00000 0.00000 0.00031 0.00031 -2.73976 D2 -0.01239 0.00000 0.00000 0.00001 0.00001 -0.01238 D3 1.91860 0.00001 0.00000 -0.00004 -0.00004 1.91856 D4 0.58386 0.00000 0.00000 0.00022 0.00022 0.58408 D5 -2.97164 -0.00001 0.00000 -0.00008 -0.00008 -2.97172 D6 -1.04065 0.00000 0.00000 -0.00013 -0.00013 -1.04078 D7 -2.96258 0.00000 0.00000 0.00027 0.00027 -2.96231 D8 -0.00004 0.00000 0.00000 0.00031 0.00031 0.00027 D9 -0.00011 0.00000 0.00000 0.00035 0.00035 0.00024 D10 2.96244 0.00001 0.00000 0.00039 0.00039 2.96282 D11 0.90943 -0.00001 0.00000 -0.00105 -0.00105 0.90839 D12 3.05491 0.00000 0.00000 -0.00087 -0.00087 3.05404 D13 -1.23489 0.00000 0.00000 -0.00092 -0.00092 -1.23581 D14 3.08863 -0.00001 0.00000 -0.00117 -0.00117 3.08746 D15 -1.04908 0.00000 0.00000 -0.00099 -0.00099 -1.05007 D16 0.94430 0.00000 0.00000 -0.00104 -0.00104 0.94327 D17 -1.38441 -0.00001 0.00000 -0.00030 -0.00030 -1.38471 D18 2.14190 0.00000 0.00000 0.00009 0.00009 2.14199 D19 -0.58351 0.00000 0.00000 -0.00026 -0.00026 -0.58377 D20 2.74036 0.00000 0.00000 -0.00031 -0.00031 2.74005 D21 2.97154 0.00001 0.00000 0.00017 0.00017 2.97171 D22 0.01222 0.00000 0.00000 0.00012 0.00012 0.01233 D23 1.04054 -0.00001 0.00000 -0.00002 -0.00003 1.04052 D24 -1.91878 -0.00001 0.00000 -0.00008 -0.00008 -1.91885 D25 -0.94297 0.00000 0.00000 -0.00113 -0.00113 -0.94410 D26 1.05055 0.00000 0.00000 -0.00127 -0.00127 1.04927 D27 -3.08733 0.00001 0.00000 -0.00104 -0.00104 -3.08838 D28 1.23624 0.00000 0.00000 -0.00116 -0.00116 1.23508 D29 -3.05343 0.00000 0.00000 -0.00130 -0.00130 -3.05473 D30 -0.90813 0.00000 0.00000 -0.00106 -0.00106 -0.90919 D31 2.15364 0.00000 0.00000 -0.00109 -0.00109 2.15254 D32 -0.00075 0.00000 0.00000 0.00125 0.00125 0.00049 D33 -0.45745 0.00000 0.00000 0.00104 0.00104 -0.45640 D34 -1.78055 -0.00001 0.00000 0.00050 0.00050 -1.78006 D35 1.78768 0.00001 0.00000 0.00099 0.00099 1.78867 D36 0.45635 0.00000 0.00000 0.00091 0.00091 0.45726 D37 -0.00034 0.00000 0.00000 0.00070 0.00070 0.00036 D38 -1.32345 -0.00001 0.00000 0.00016 0.00016 -1.32329 D39 2.24478 0.00000 0.00000 0.00065 0.00065 2.24544 D40 -1.78918 0.00000 0.00000 0.00124 0.00124 -1.78793 D41 -2.24587 0.00000 0.00000 0.00104 0.00104 -2.24483 D42 2.71421 -0.00001 0.00000 0.00049 0.00049 2.71470 D43 -0.00075 0.00000 0.00000 0.00098 0.00098 0.00024 D44 1.77878 0.00001 0.00000 0.00167 0.00167 1.78045 D45 1.32209 0.00001 0.00000 0.00146 0.00146 1.32355 D46 -0.00102 0.00000 0.00000 0.00092 0.00092 -0.00010 D47 -2.71597 0.00002 0.00000 0.00141 0.00141 -2.71456 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002617 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-1.044361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262981 -0.700327 -0.298524 2 1 0 -1.843195 -1.215159 -1.063819 3 6 0 -0.393493 -1.408671 0.505263 4 1 0 -0.086538 -1.040035 1.479081 5 1 0 -0.282985 -2.479519 0.397446 6 6 0 -0.382213 1.411818 0.505706 7 1 0 -0.077673 1.040228 1.479148 8 1 0 -0.263231 2.481806 0.398421 9 6 0 -1.257438 0.710755 -0.298201 10 1 0 -1.833788 1.230505 -1.063093 11 6 0 1.458792 0.685042 -0.239284 12 1 0 1.306566 1.237721 -1.158506 13 1 0 1.980325 1.239302 0.530931 14 6 0 1.453387 -0.696725 -0.239031 15 1 0 1.970676 -1.254682 0.531384 16 1 0 1.297060 -1.248545 -1.158086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379795 2.145018 0.000000 4 H 2.158541 3.095618 1.085557 0.000000 5 H 2.147159 2.483578 1.081921 1.811253 0.000000 6 C 2.425633 3.391000 2.820511 2.654518 3.894107 7 H 2.755831 3.830211 2.654298 2.080282 3.687933 8 H 3.407522 4.278081 3.894123 3.688144 4.961365 9 C 1.411094 2.153701 2.425680 2.755904 3.407541 10 H 2.153717 2.445681 3.391082 3.830258 4.278135 11 C 3.054637 3.897915 2.892913 2.883871 3.667923 12 H 3.331392 3.993317 3.558331 3.753102 4.331921 13 H 3.869004 4.815280 3.556323 3.219672 4.355459 14 C 2.717022 3.437514 2.114665 2.332624 2.568744 15 H 3.384168 4.134229 2.369323 2.275155 2.568492 16 H 2.755576 3.141847 2.377045 2.985376 2.536044 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.081916 1.811228 0.000000 9 C 1.379773 2.158557 2.147173 0.000000 10 H 2.145011 3.095663 2.483632 1.089668 0.000000 11 C 2.114832 2.332357 2.569123 2.716991 3.437626 12 H 2.377369 2.985354 2.536933 2.755347 3.141811 13 H 2.368963 2.274665 2.568057 3.383775 4.133818 14 C 2.893097 2.883277 3.668267 3.055008 3.898565 15 H 3.556257 3.218788 4.355383 3.869351 4.815854 16 H 3.558889 3.752782 4.332752 3.332225 3.994611 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082790 1.818832 0.000000 14 C 1.381778 2.146876 2.149118 0.000000 15 H 2.149066 3.083641 2.494003 1.082794 0.000000 16 H 2.146885 2.486285 3.083669 1.083331 1.818820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259441 -0.706876 -0.285108 2 1 0 -1.844931 -1.224774 -1.044292 3 6 0 -0.378030 -1.410650 0.509656 4 1 0 -0.062865 -1.040318 1.480202 5 1 0 -0.263163 -2.480933 0.400782 6 6 0 -0.381196 1.409859 0.509758 7 1 0 -0.064658 1.039963 1.480012 8 1 0 -0.268819 2.480428 0.401158 9 6 0 -1.261124 0.704216 -0.284956 10 1 0 -1.848046 1.220905 -1.043858 11 6 0 1.455667 0.692424 -0.254265 12 1 0 1.291069 1.244195 -1.171899 13 1 0 1.982329 1.249451 0.510445 14 6 0 1.457344 -0.689353 -0.253846 15 1 0 1.985462 -1.244550 0.511197 16 1 0 1.294305 -1.242088 -1.171183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992209 3.8660960 2.4555975 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 144.0471248751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000018 -0.000748 Ang= 0.09 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) = 0.112860213679 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000029363 -0.000049275 0.000020364 2 1 -0.000004395 -0.000002624 0.000004560 3 6 -0.000039081 0.000014531 -0.000014513 4 1 -0.000007093 -0.000001252 0.000004452 5 1 -0.000001414 0.000001009 -0.000001111 6 6 -0.000033488 -0.000014371 -0.000010617 7 1 -0.000021748 0.000004547 0.000016863 8 1 -0.000000181 -0.000002455 -0.000006338 9 6 0.000030183 0.000040780 0.000017763 10 1 -0.000001866 0.000001922 0.000002290 11 6 0.000007021 -0.000045846 -0.000008177 12 1 0.000008819 0.000002761 0.000000915 13 1 0.000017792 -0.000003905 -0.000009420 14 6 0.000003593 0.000055712 -0.000012228 15 1 0.000001486 -0.000001420 -0.000003498 16 1 0.000011009 -0.000000113 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055712 RMS 0.000018860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044946 RMS 0.000008476 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08151 0.00221 0.00772 0.00901 0.01040 Eigenvalues --- 0.01314 0.01376 0.01570 0.01657 0.01857 Eigenvalues --- 0.02113 0.02441 0.02643 0.02897 0.03366 Eigenvalues --- 0.03476 0.04145 0.04290 0.04690 0.05448 Eigenvalues --- 0.05849 0.06206 0.06593 0.08038 0.09088 Eigenvalues --- 0.10753 0.10969 0.12146 0.21758 0.22631 Eigenvalues --- 0.24999 0.26080 0.26441 0.27070 0.27229 Eigenvalues --- 0.27312 0.27686 0.27909 0.39806 0.60255 Eigenvalues --- 0.61674 0.67894 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D1 D19 1 -0.54015 -0.51182 0.21711 0.20208 -0.19286 D20 A14 D42 D47 R3 1 -0.17975 -0.17385 -0.15683 0.15026 -0.14094 RFO step: Lambda0=1.030131564D-08 Lambda=-4.95073803D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012302 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.60743 -0.00004 0.00000 -0.00003 -0.00003 2.60740 R3 2.66658 0.00003 0.00000 0.00003 0.00003 2.66661 R4 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R6 3.99614 0.00002 0.00000 0.00005 0.00005 3.99619 R7 4.40802 0.00001 0.00000 0.00014 0.00014 4.40816 R8 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R9 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.60739 -0.00004 0.00000 0.00000 0.00000 2.60739 R11 3.99645 0.00001 0.00000 -0.00012 -0.00012 3.99633 R12 4.40752 0.00001 0.00000 0.00068 0.00068 4.40819 R13 4.29849 0.00001 0.00000 0.00111 0.00111 4.29960 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04618 R17 2.61118 -0.00004 0.00000 -0.00002 -0.00002 2.61116 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A2 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A3 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A4 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12517 A5 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A6 1.74415 0.00000 0.00000 -0.00005 -0.00005 1.74410 A7 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A8 1.78129 0.00000 0.00000 0.00008 0.00008 1.78137 A9 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A10 2.12527 0.00000 0.00000 -0.00004 -0.00004 2.12523 A11 2.11120 0.00000 0.00000 -0.00002 -0.00002 2.11118 A12 1.78156 0.00000 0.00000 -0.00020 -0.00020 1.78135 A13 1.74400 0.00000 0.00000 -0.00007 -0.00007 1.74393 A14 1.42028 0.00000 0.00000 -0.00040 -0.00040 1.41988 A15 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A16 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A17 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A18 1.57206 0.00000 0.00000 0.00010 0.00010 1.57215 A19 1.56360 0.00000 0.00000 0.00018 0.00018 1.56378 A20 1.91791 0.00000 0.00000 -0.00008 -0.00008 1.91783 A21 2.04307 0.00000 0.00000 0.00004 0.00004 2.04311 A22 1.72093 0.00000 0.00000 -0.00008 -0.00008 1.72085 A23 1.99337 0.00000 0.00000 -0.00007 -0.00007 1.99330 A24 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A25 2.11021 0.00000 0.00000 -0.00003 -0.00003 2.11018 A26 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A27 1.56412 0.00000 0.00000 -0.00010 -0.00010 1.56402 A28 1.57187 0.00000 0.00000 0.00011 0.00011 1.57198 A29 1.72126 0.00000 0.00000 0.00009 0.00009 1.72135 A30 1.28229 0.00000 0.00000 -0.00011 -0.00011 1.28218 A31 2.04276 0.00000 0.00000 0.00008 0.00008 2.04284 A32 2.11011 0.00000 0.00000 0.00000 0.00000 2.11011 A33 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A34 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99329 D1 -2.73976 0.00000 0.00000 0.00021 0.00021 -2.73955 D2 -0.01238 0.00000 0.00000 0.00013 0.00013 -0.01225 D3 1.91856 0.00001 0.00000 0.00018 0.00018 1.91875 D4 0.58408 0.00000 0.00000 0.00015 0.00015 0.58424 D5 -2.97172 0.00000 0.00000 0.00007 0.00007 -2.97166 D6 -1.04078 0.00000 0.00000 0.00012 0.00012 -1.04066 D7 -2.96231 0.00000 0.00000 -0.00023 -0.00023 -2.96254 D8 0.00027 0.00000 0.00000 -0.00020 -0.00020 0.00007 D9 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D10 2.96282 0.00000 0.00000 -0.00014 -0.00014 2.96268 D11 0.90839 0.00000 0.00000 -0.00005 -0.00005 0.90834 D12 3.05404 0.00000 0.00000 -0.00007 -0.00007 3.05396 D13 -1.23581 0.00000 0.00000 -0.00012 -0.00012 -1.23593 D14 3.08746 0.00000 0.00000 -0.00005 -0.00005 3.08741 D15 -1.05007 0.00000 0.00000 -0.00008 -0.00008 -1.05015 D16 0.94327 0.00000 0.00000 -0.00012 -0.00012 0.94314 D17 -1.38471 0.00000 0.00000 0.00000 0.00000 -1.38471 D18 2.14199 0.00000 0.00000 0.00013 0.00013 2.14213 D19 -0.58377 0.00000 0.00000 -0.00023 -0.00023 -0.58399 D20 2.74005 0.00000 0.00000 -0.00025 -0.00025 2.73979 D21 2.97171 0.00000 0.00000 -0.00009 -0.00009 2.97162 D22 0.01233 0.00000 0.00000 -0.00012 -0.00012 0.01222 D23 1.04052 0.00000 0.00000 0.00022 0.00022 1.04074 D24 -1.91885 0.00000 0.00000 0.00019 0.00019 -1.91866 D25 -0.94410 0.00000 0.00000 0.00002 0.00002 -0.94408 D26 1.04927 0.00000 0.00000 -0.00005 -0.00005 1.04922 D27 -3.08838 0.00000 0.00000 -0.00002 -0.00002 -3.08839 D28 1.23508 0.00000 0.00000 -0.00010 -0.00010 1.23498 D29 -3.05473 0.00000 0.00000 -0.00017 -0.00017 -3.05490 D30 -0.90919 0.00000 0.00000 -0.00014 -0.00014 -0.90933 D31 2.15254 0.00000 0.00000 -0.00004 -0.00004 2.15250 D32 0.00049 0.00000 0.00000 0.00009 0.00009 0.00058 D33 -0.45640 0.00000 0.00000 0.00009 0.00009 -0.45631 D34 -1.78006 0.00000 0.00000 0.00016 0.00016 -1.77989 D35 1.78867 0.00000 0.00000 0.00028 0.00028 1.78895 D36 0.45726 0.00000 0.00000 0.00000 0.00000 0.45727 D37 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D38 -1.32329 0.00000 0.00000 0.00008 0.00008 -1.32321 D39 2.24544 0.00000 0.00000 0.00020 0.00020 2.24563 D40 -1.78793 0.00000 0.00000 0.00002 0.00002 -1.78792 D41 -2.24483 0.00000 0.00000 0.00002 0.00002 -2.24482 D42 2.71470 0.00000 0.00000 0.00009 0.00009 2.71479 D43 0.00024 0.00000 0.00000 0.00021 0.00021 0.00045 D44 1.78045 0.00000 0.00000 0.00025 0.00025 1.78070 D45 1.32355 0.00000 0.00000 0.00025 0.00025 1.32380 D46 -0.00010 0.00000 0.00000 0.00032 0.00032 0.00022 D47 -2.71456 0.00001 0.00000 0.00044 0.00044 -2.71412 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.960306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(4,14) 2.3326 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,9) 1.3798 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3324 -DE/DX = 0.0 ! ! R13 R(7,13) 2.2747 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -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 = 0.0 ! ! 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) 120.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.3408 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.7142 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7647 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.9592 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.9325 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3671 -DE/DX = 0.0 ! ! A8 A(5,3,14) 102.0605 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.3659 -DE/DX = 0.0 ! ! A10 A(7,6,9) 121.769 -DE/DX = 0.0 ! ! A11 A(8,6,9) 120.9628 -DE/DX = 0.0 ! ! A12 A(8,6,11) 102.0756 -DE/DX = 0.0 ! ! A13 A(9,6,11) 99.9237 -DE/DX = 0.0 ! ! A14 A(6,7,13) 81.376 -DE/DX = 0.0 ! ! A15 A(1,9,6) 120.7118 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.3423 -DE/DX = 0.0 ! ! A17 A(6,9,10) 120.1415 -DE/DX = 0.0 ! ! A18 A(6,11,12) 90.0722 -DE/DX = 0.0 ! ! A19 A(6,11,13) 89.5876 -DE/DX = 0.0 ! ! A20 A(6,11,14) 109.8881 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0592 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6022 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2115 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6486 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.906 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.886 -DE/DX = 0.0 ! ! A27 A(3,14,15) 89.6177 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.0616 -DE/DX = 0.0 ! ! A29 A(4,14,11) 98.6208 -DE/DX = 0.0 ! ! A30 A(4,14,15) 73.4699 -DE/DX = 0.0 ! ! A31 A(4,14,16) 117.0414 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9007 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6491 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2096 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -156.9767 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.7095 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 109.9255 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 33.4655 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -170.2673 -DE/DX = 0.0 ! ! D6 D(9,1,3,14) -59.6323 -DE/DX = 0.0 ! ! D7 D(2,1,9,6) -169.728 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 0.0155 -DE/DX = 0.0 ! ! D9 D(3,1,9,6) 0.0138 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 169.7573 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 52.0467 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 174.9835 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -70.8068 -DE/DX = 0.0 ! ! D14 D(5,3,14,11) 176.8986 -DE/DX = 0.0 ! ! D15 D(5,3,14,15) -60.1646 -DE/DX = 0.0 ! ! D16 D(5,3,14,16) 54.0451 -DE/DX = 0.0 ! ! D17 D(8,6,7,13) -79.3382 -DE/DX = 0.0 ! ! D18 D(9,6,7,13) 122.7272 -DE/DX = 0.0 ! ! D19 D(7,6,9,1) -33.4473 -DE/DX = 0.0 ! ! D20 D(7,6,9,10) 156.9931 -DE/DX = 0.0 ! ! D21 D(8,6,9,1) 170.2663 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 0.7067 -DE/DX = 0.0 ! ! D23 D(11,6,9,1) 59.6173 -DE/DX = 0.0 ! ! D24 D(11,6,9,10) -109.9423 -DE/DX = 0.0 ! ! D25 D(8,6,11,12) -54.0928 -DE/DX = 0.0 ! ! D26 D(8,6,11,13) 60.1188 -DE/DX = 0.0 ! ! D27 D(8,6,11,14) -176.9509 -DE/DX = 0.0 ! ! D28 D(9,6,11,12) 70.7651 -DE/DX = 0.0 ! ! D29 D(9,6,11,13) -175.0232 -DE/DX = 0.0 ! ! D30 D(9,6,11,14) -52.0929 -DE/DX = 0.0 ! ! D31 D(6,7,11,13) 123.3317 -DE/DX = 0.0 ! ! D32 D(6,11,14,3) 0.0283 -DE/DX = 0.0 ! ! D33 D(6,11,14,4) -26.1501 -DE/DX = 0.0 ! ! D34 D(6,11,14,15) -101.9897 -DE/DX = 0.0 ! ! D35 D(6,11,14,16) 102.483 -DE/DX = 0.0 ! ! D36 D(7,11,14,3) 26.1993 -DE/DX = 0.0 ! ! D37 D(7,11,14,4) 0.0209 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) -75.8187 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) 128.654 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) -102.441 -DE/DX = 0.0 ! ! D41 D(12,11,14,4) -128.6194 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.541 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0137 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) 102.0124 -DE/DX = 0.0 ! ! D45 D(13,11,14,4) 75.834 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0056 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262981 -0.700327 -0.298524 2 1 0 -1.843195 -1.215159 -1.063819 3 6 0 -0.393493 -1.408671 0.505263 4 1 0 -0.086538 -1.040035 1.479081 5 1 0 -0.282985 -2.479519 0.397446 6 6 0 -0.382213 1.411818 0.505706 7 1 0 -0.077673 1.040228 1.479148 8 1 0 -0.263231 2.481806 0.398421 9 6 0 -1.257438 0.710755 -0.298201 10 1 0 -1.833788 1.230505 -1.063093 11 6 0 1.458792 0.685042 -0.239284 12 1 0 1.306566 1.237721 -1.158506 13 1 0 1.980325 1.239302 0.530931 14 6 0 1.453387 -0.696725 -0.239031 15 1 0 1.970676 -1.254682 0.531384 16 1 0 1.297060 -1.248545 -1.158086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379795 2.145018 0.000000 4 H 2.158541 3.095618 1.085557 0.000000 5 H 2.147159 2.483578 1.081921 1.811253 0.000000 6 C 2.425633 3.391000 2.820511 2.654518 3.894107 7 H 2.755831 3.830211 2.654298 2.080282 3.687933 8 H 3.407522 4.278081 3.894123 3.688144 4.961365 9 C 1.411094 2.153701 2.425680 2.755904 3.407541 10 H 2.153717 2.445681 3.391082 3.830258 4.278135 11 C 3.054637 3.897915 2.892913 2.883871 3.667923 12 H 3.331392 3.993317 3.558331 3.753102 4.331921 13 H 3.869004 4.815280 3.556323 3.219672 4.355459 14 C 2.717022 3.437514 2.114665 2.332624 2.568744 15 H 3.384168 4.134229 2.369323 2.275155 2.568492 16 H 2.755576 3.141847 2.377045 2.985376 2.536044 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.081916 1.811228 0.000000 9 C 1.379773 2.158557 2.147173 0.000000 10 H 2.145011 3.095663 2.483632 1.089668 0.000000 11 C 2.114832 2.332357 2.569123 2.716991 3.437626 12 H 2.377369 2.985354 2.536933 2.755347 3.141811 13 H 2.368963 2.274665 2.568057 3.383775 4.133818 14 C 2.893097 2.883277 3.668267 3.055008 3.898565 15 H 3.556257 3.218788 4.355383 3.869351 4.815854 16 H 3.558889 3.752782 4.332752 3.332225 3.994611 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082790 1.818832 0.000000 14 C 1.381778 2.146876 2.149118 0.000000 15 H 2.149066 3.083641 2.494003 1.082794 0.000000 16 H 2.146885 2.486285 3.083669 1.083331 1.818820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259441 -0.706876 -0.285108 2 1 0 -1.844931 -1.224774 -1.044292 3 6 0 -0.378030 -1.410650 0.509656 4 1 0 -0.062865 -1.040318 1.480202 5 1 0 -0.263163 -2.480933 0.400782 6 6 0 -0.381196 1.409859 0.509758 7 1 0 -0.064658 1.039963 1.480012 8 1 0 -0.268819 2.480428 0.401158 9 6 0 -1.261124 0.704216 -0.284956 10 1 0 -1.848046 1.220905 -1.043858 11 6 0 1.455667 0.692424 -0.254265 12 1 0 1.291069 1.244195 -1.171899 13 1 0 1.982329 1.249451 0.510445 14 6 0 1.457344 -0.689353 -0.253846 15 1 0 1.985462 -1.244550 0.511197 16 1 0 1.294305 -1.242088 -1.171183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992209 3.8660960 2.4555975 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153943 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268419 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268505 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856136 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 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 4.280362 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.856132 Mulliken charges: 1 1 C -0.153943 2 H 0.137507 3 C -0.268419 4 H 0.149203 5 H 0.134660 6 C -0.268505 7 H 0.149218 8 H 0.134668 9 C -0.153850 10 H 0.137502 11 C -0.280318 12 H 0.143864 13 H 0.137456 14 C -0.280362 15 H 0.137451 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 3 C 0.015445 6 C 0.015381 9 C -0.016349 11 C 0.001002 14 C 0.000957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471248751D+02 E-N=-2.461441508823D+02 KE=-2.102704884081D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|JS6815|14-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-1.2629810029,-0.7003273059,-0.2985238073 |H,-1.843195296,-1.2151587312,-1.0638191797|C,-0.3934932918,-1.4086710 616,0.5052633813|H,-0.0865377561,-1.040035099,1.479080613|H,-0.2829848 746,-2.4795194316,0.3974464517|C,-0.3822129999,1.4118175736,0.50570588 31|H,-0.0776731094,1.0402277971,1.4791479043|H,-0.2632308037,2.4818056 836,0.3984212286|C,-1.2574380744,0.7107553605,-0.2982013158|H,-1.83378 7661,1.2305045231,-1.0630928279|C,1.4587919795,0.6850417984,-0.2392843 477|H,1.3065663851,1.2377212907,-1.1585056921|H,1.9803252382,1.2393022 923,0.5309311814|C,1.4533866973,-0.6967254552,-0.2390307622|H,1.970675 7414,-1.2546819249,0.5313844378|H,1.2970598283,-1.2485453099,-1.158086 1484||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=4.290e-009| RMSF=1.886e-005|Dipole=0.2085227,-0.0008668,0.0602969|PG=C01 [X(C6H10) ]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:16:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2629810029,-0.7003273059,-0.2985238073 H,0,-1.843195296,-1.2151587312,-1.0638191797 C,0,-0.3934932918,-1.4086710616,0.5052633813 H,0,-0.0865377561,-1.040035099,1.479080613 H,0,-0.2829848746,-2.4795194316,0.3974464517 C,0,-0.3822129999,1.4118175736,0.5057058831 H,0,-0.0776731094,1.0402277971,1.4791479043 H,0,-0.2632308037,2.4818056836,0.3984212286 C,0,-1.2574380744,0.7107553605,-0.2982013158 H,0,-1.833787661,1.2305045231,-1.0630928279 C,0,1.4587919795,0.6850417984,-0.2392843477 H,0,1.3065663851,1.2377212907,-1.1585056921 H,0,1.9803252382,1.2393022923,0.5309311814 C,0,1.4533866973,-0.6967254552,-0.2390307622 H,0,1.9706757414,-1.2546819249,0.5313844378 H,0,1.2970598283,-1.2485453099,-1.1580861484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1147 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.3326 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3324 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.2747 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0897 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) 120.1403 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.3408 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 120.7142 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.7647 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.9592 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.9325 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.3671 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 102.0605 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.3659 calculate D2E/DX2 analytically ! ! A10 A(7,6,9) 121.769 calculate D2E/DX2 analytically ! ! A11 A(8,6,9) 120.9628 calculate D2E/DX2 analytically ! ! A12 A(8,6,11) 102.0756 calculate D2E/DX2 analytically ! ! A13 A(9,6,11) 99.9237 calculate D2E/DX2 analytically ! ! A14 A(6,7,13) 81.376 calculate D2E/DX2 analytically ! ! A15 A(1,9,6) 120.7118 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 118.3423 calculate D2E/DX2 analytically ! ! A17 A(6,9,10) 120.1415 calculate D2E/DX2 analytically ! ! A18 A(6,11,12) 90.0722 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 89.5876 calculate D2E/DX2 analytically ! ! A20 A(6,11,14) 109.8881 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 117.0592 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.6022 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2115 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6486 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.906 calculate D2E/DX2 analytically ! ! A26 A(3,14,11) 109.886 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 89.6177 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 90.0616 calculate D2E/DX2 analytically ! ! A29 A(4,14,11) 98.6208 calculate D2E/DX2 analytically ! ! A30 A(4,14,15) 73.4699 calculate D2E/DX2 analytically ! ! A31 A(4,14,16) 117.0414 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9007 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6491 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2096 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -156.9767 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.7095 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 109.9255 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,4) 33.4655 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,5) -170.2673 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,14) -59.6323 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,6) -169.728 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) 0.0155 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,6) 0.0138 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 169.7573 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 52.0467 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 174.9835 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -70.8068 calculate D2E/DX2 analytically ! ! D14 D(5,3,14,11) 176.8986 calculate D2E/DX2 analytically ! ! D15 D(5,3,14,15) -60.1646 calculate D2E/DX2 analytically ! ! D16 D(5,3,14,16) 54.0451 calculate D2E/DX2 analytically ! ! D17 D(8,6,7,13) -79.3382 calculate D2E/DX2 analytically ! ! D18 D(9,6,7,13) 122.7272 calculate D2E/DX2 analytically ! ! D19 D(7,6,9,1) -33.4473 calculate D2E/DX2 analytically ! ! D20 D(7,6,9,10) 156.9931 calculate D2E/DX2 analytically ! ! D21 D(8,6,9,1) 170.2663 calculate D2E/DX2 analytically ! ! D22 D(8,6,9,10) 0.7067 calculate D2E/DX2 analytically ! ! D23 D(11,6,9,1) 59.6173 calculate D2E/DX2 analytically ! ! D24 D(11,6,9,10) -109.9423 calculate D2E/DX2 analytically ! ! D25 D(8,6,11,12) -54.0928 calculate D2E/DX2 analytically ! ! D26 D(8,6,11,13) 60.1188 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,14) -176.9509 calculate D2E/DX2 analytically ! ! D28 D(9,6,11,12) 70.7651 calculate D2E/DX2 analytically ! ! D29 D(9,6,11,13) -175.0232 calculate D2E/DX2 analytically ! ! D30 D(9,6,11,14) -52.0929 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,13) 123.3317 calculate D2E/DX2 analytically ! ! D32 D(6,11,14,3) 0.0283 calculate D2E/DX2 analytically ! ! D33 D(6,11,14,4) -26.1501 calculate D2E/DX2 analytically ! ! D34 D(6,11,14,15) -101.9897 calculate D2E/DX2 analytically ! ! D35 D(6,11,14,16) 102.483 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,3) 26.1993 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,4) 0.0209 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) -75.8187 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) 128.654 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,3) -102.441 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,4) -128.6194 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.541 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0137 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,3) 102.0124 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,4) 75.834 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0056 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262981 -0.700327 -0.298524 2 1 0 -1.843195 -1.215159 -1.063819 3 6 0 -0.393493 -1.408671 0.505263 4 1 0 -0.086538 -1.040035 1.479081 5 1 0 -0.282985 -2.479519 0.397446 6 6 0 -0.382213 1.411818 0.505706 7 1 0 -0.077673 1.040228 1.479148 8 1 0 -0.263231 2.481806 0.398421 9 6 0 -1.257438 0.710755 -0.298201 10 1 0 -1.833788 1.230505 -1.063093 11 6 0 1.458792 0.685042 -0.239284 12 1 0 1.306566 1.237721 -1.158506 13 1 0 1.980325 1.239302 0.530931 14 6 0 1.453387 -0.696725 -0.239031 15 1 0 1.970676 -1.254682 0.531384 16 1 0 1.297060 -1.248545 -1.158086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 C 1.379795 2.145018 0.000000 4 H 2.158541 3.095618 1.085557 0.000000 5 H 2.147159 2.483578 1.081921 1.811253 0.000000 6 C 2.425633 3.391000 2.820511 2.654518 3.894107 7 H 2.755831 3.830211 2.654298 2.080282 3.687933 8 H 3.407522 4.278081 3.894123 3.688144 4.961365 9 C 1.411094 2.153701 2.425680 2.755904 3.407541 10 H 2.153717 2.445681 3.391082 3.830258 4.278135 11 C 3.054637 3.897915 2.892913 2.883871 3.667923 12 H 3.331392 3.993317 3.558331 3.753102 4.331921 13 H 3.869004 4.815280 3.556323 3.219672 4.355459 14 C 2.717022 3.437514 2.114665 2.332624 2.568744 15 H 3.384168 4.134229 2.369323 2.275155 2.568492 16 H 2.755576 3.141847 2.377045 2.985376 2.536044 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.081916 1.811228 0.000000 9 C 1.379773 2.158557 2.147173 0.000000 10 H 2.145011 3.095663 2.483632 1.089668 0.000000 11 C 2.114832 2.332357 2.569123 2.716991 3.437626 12 H 2.377369 2.985354 2.536933 2.755347 3.141811 13 H 2.368963 2.274665 2.568057 3.383775 4.133818 14 C 2.893097 2.883277 3.668267 3.055008 3.898565 15 H 3.556257 3.218788 4.355383 3.869351 4.815854 16 H 3.558889 3.752782 4.332752 3.332225 3.994611 11 12 13 14 15 11 C 0.000000 12 H 1.083326 0.000000 13 H 1.082790 1.818832 0.000000 14 C 1.381778 2.146876 2.149118 0.000000 15 H 2.149066 3.083641 2.494003 1.082794 0.000000 16 H 2.146885 2.486285 3.083669 1.083331 1.818820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259441 -0.706876 -0.285108 2 1 0 -1.844931 -1.224774 -1.044292 3 6 0 -0.378030 -1.410650 0.509656 4 1 0 -0.062865 -1.040318 1.480202 5 1 0 -0.263163 -2.480933 0.400782 6 6 0 -0.381196 1.409859 0.509758 7 1 0 -0.064658 1.039963 1.480012 8 1 0 -0.268819 2.480428 0.401158 9 6 0 -1.261124 0.704216 -0.284956 10 1 0 -1.848046 1.220905 -1.043858 11 6 0 1.455667 0.692424 -0.254265 12 1 0 1.291069 1.244195 -1.171899 13 1 0 1.982329 1.249451 0.510445 14 6 0 1.457344 -0.689353 -0.253846 15 1 0 1.985462 -1.244550 0.511197 16 1 0 1.294305 -1.242088 -1.171183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992209 3.8660960 2.4555975 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 144.0471248751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt2.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) = 0.112860213680 A.U. after 2 cycles NFock= 1 Conv=0.23D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.26D-08 Max=3.55D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.40D-09 Max=8.34D-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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153943 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268419 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850797 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268505 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.850782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856136 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 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 4.280362 0.000000 0.000000 15 H 0.000000 0.000000 0.862549 0.000000 16 H 0.000000 0.000000 0.000000 0.856132 Mulliken charges: 1 1 C -0.153943 2 H 0.137507 3 C -0.268419 4 H 0.149203 5 H 0.134660 6 C -0.268505 7 H 0.149218 8 H 0.134668 9 C -0.153850 10 H 0.137502 11 C -0.280318 12 H 0.143864 13 H 0.137456 14 C -0.280362 15 H 0.137451 16 H 0.143868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 3 C 0.015445 6 C 0.015381 9 C -0.016349 11 C 0.001002 14 C 0.000957 APT charges: 1 1 C -0.194488 2 H 0.154282 3 C -0.219685 4 H 0.122222 5 H 0.154943 6 C -0.219879 7 H 0.122231 8 H 0.154952 9 C -0.194233 10 H 0.154276 11 C -0.303720 12 H 0.135702 13 H 0.150708 14 C -0.303833 15 H 0.150709 16 H 0.135736 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040205 3 C 0.057479 6 C 0.057304 9 C -0.039957 11 C -0.017309 14 C -0.017388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1477 Tot= 0.5517 N-N= 1.440471248751D+02 E-N=-2.461441508825D+02 KE=-2.102704884067D+01 Exact polarizability: 62.759 -0.008 67.157 6.718 0.009 33.556 Approx polarizability: 52.477 -0.010 60.151 7.647 0.008 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 --- -948.4757 -3.5460 -1.4850 -0.1248 -0.0062 1.9734 Low frequencies --- 5.4014 145.1228 200.5461 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5150307 4.9011440 3.6316508 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 -- -948.4757 145.1227 200.5461 Red. masses -- 6.8314 2.0456 4.7241 Frc consts -- 3.6208 0.0254 0.1119 IR Inten -- 15.7414 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 2 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 3 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 0.24 0.15 -0.10 4 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 5 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 6 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 8 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 9 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 10 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 12 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -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 -0.01 -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 0.30 0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3485 355.0777 406.8817 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 2 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 3 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 4 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 6 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 7 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 8 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 9 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 10 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 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 -- 467.5409 592.4238 662.0147 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5610 3.2305 5.9865 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 2 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 3 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 4 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 5 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 6 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 7 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 8 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 9 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 10 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 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 0.08 -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 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9478 796.7995 863.1661 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7877 0.0022 9.0552 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 0.01 0.00 0.00 2 1 -0.28 -0.03 0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 3 6 0.01 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 4 1 0.29 0.16 -0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 5 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 6 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 7 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 8 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 9 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 10 1 -0.28 0.02 0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 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 0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 898.0325 924.2208 927.0764 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8630 26.8051 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 2 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 3 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 4 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 6 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 9 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 10 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 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 -0.09 0.02 0.03 0.46 -0.02 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -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 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6875 973.5476 1035.6159 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4529 2.0745 0.7621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 2 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 3 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 4 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 5 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 6 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 7 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 8 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 9 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 10 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 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 -- 1047.8369 1092.3081 1092.6848 Red. masses -- 1.4826 1.2134 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1541 111.4124 2.1257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 2 1 -0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 3 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 4 1 0.15 -0.31 0.10 0.32 0.05 -0.11 0.34 0.14 -0.15 5 1 -0.39 0.05 -0.28 0.24 0.04 -0.15 0.33 0.03 -0.10 6 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.03 7 1 -0.15 -0.31 -0.10 0.34 -0.06 -0.12 -0.31 0.13 0.14 8 1 0.39 0.05 0.28 0.26 -0.04 -0.15 -0.31 0.03 0.09 9 6 0.01 -0.06 0.07 0.00 0.01 -0.02 -0.01 0.02 0.00 10 1 0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.08 0.04 11 6 0.03 0.00 -0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.20 0.04 0.05 0.38 -0.08 -0.11 -0.33 0.01 0.07 13 1 -0.13 0.02 0.08 0.31 -0.08 -0.16 -0.25 0.09 0.13 14 6 -0.03 0.00 0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.13 0.02 -0.08 0.30 0.07 -0.15 0.27 0.09 -0.14 16 1 0.20 0.04 -0.05 0.35 0.08 -0.11 0.36 0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4298 1176.4511 1247.8461 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2343 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 2 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 3 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 4 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 5 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 6 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 7 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 8 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 9 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 10 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 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 -- 1298.0753 1306.1305 1324.1652 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1916 0.3224 23.8708 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.19 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 5 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 6 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 8 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 9 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 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 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 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 -0.28 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 -- 1328.2315 1388.7002 1443.9542 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6791 15.5375 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 2 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 3 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 4 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 5 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 6 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 7 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 8 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 9 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 10 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 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 -0.06 -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 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.8441 1609.6494 2704.6879 Red. masses -- 8.9514 7.0473 1.0872 Frc consts -- 13.6004 10.7581 4.6859 IR Inten -- 1.6023 0.1674 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 0.12 0.25 -0.21 0.23 0.00 0.00 0.00 2 1 -0.01 -0.02 0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 3 6 -0.12 0.15 -0.13 -0.20 0.18 -0.20 0.00 -0.01 -0.01 4 1 -0.11 -0.14 -0.02 -0.09 -0.16 -0.09 0.05 0.05 0.14 5 1 -0.05 0.10 -0.04 0.02 0.16 0.09 -0.01 0.08 0.00 6 6 -0.12 -0.15 -0.13 0.20 0.19 0.20 0.00 -0.01 0.01 7 1 -0.11 0.13 -0.01 0.09 -0.16 0.09 -0.05 0.05 -0.14 8 1 -0.05 -0.09 -0.05 -0.02 0.16 -0.09 0.01 0.08 0.00 9 6 0.14 0.35 0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 10 1 -0.01 0.03 0.07 0.08 0.37 0.00 0.02 -0.02 0.03 11 6 -0.01 0.39 0.00 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 0.00 0.18 -0.06 0.03 0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.01 -0.01 -0.01 0.01 0.02 0.00 0.05 15 1 0.11 0.01 0.18 0.05 0.03 -0.02 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 0.02 -0.01 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7049 2711.7494 2735.8131 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4363 10.0241 86.9688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 3 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 4 1 0.18 0.16 0.53 -0.16 -0.16 -0.49 -0.01 -0.01 -0.03 5 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 6 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 7 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 8 1 -0.05 -0.35 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 9 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 10 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 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 0.02 -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 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0815 2758.4267 2762.5906 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8979 90.6956 28.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 3 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 4 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 5 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 6 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 7 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 8 1 -0.02 -0.16 0.01 -0.03 -0.28 0.03 0.06 0.50 -0.05 9 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 10 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.01 -0.01 0.02 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 -0.21 40 41 42 A A A Frequencies -- 2763.7511 2771.6693 2774.1279 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1457 24.7777 141.0058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 3 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 4 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 5 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 6 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 7 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 8 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 9 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 11 6 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.17 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 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 410.24110 466.81231 734.94993 X 0.99964 -0.00050 0.02686 Y 0.00049 1.00000 0.00003 Z -0.02686 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86610 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.6 (Joules/Mol) 81.09383 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.54 391.85 510.88 585.41 (Kelvin) 672.69 852.36 952.49 1025.77 1146.42 1241.90 1292.07 1329.75 1333.85 1373.58 1400.72 1490.02 1507.60 1571.59 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.53 2310.45 2315.92 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128941D-45 -45.889608 -105.664726 Total V=0 0.356872D+14 13.552512 31.205812 Vib (Bot) 0.328495D-58 -58.483471 -134.663168 Vib (Bot) 1 0.139916D+01 0.145868 0.335873 Vib (Bot) 2 0.994054D+00 -0.002590 -0.005963 Vib (Bot) 3 0.708759D+00 -0.149502 -0.344240 Vib (Bot) 4 0.517883D+00 -0.285769 -0.658006 Vib (Bot) 5 0.435837D+00 -0.360676 -0.830487 Vib (Bot) 6 0.361515D+00 -0.441873 -1.017451 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909178D+01 0.958649 2.207370 Vib (V=0) 1 0.198582D+01 0.297939 0.686030 Vib (V=0) 2 0.161272D+01 0.207559 0.477922 Vib (V=0) 3 0.136737D+01 0.135888 0.312893 Vib (V=0) 4 0.121986D+01 0.086311 0.198738 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111700D+01 0.048055 0.110650 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029362 -0.000049275 0.000020365 2 1 -0.000004395 -0.000002624 0.000004560 3 6 -0.000039081 0.000014531 -0.000014514 4 1 -0.000007093 -0.000001252 0.000004452 5 1 -0.000001414 0.000001009 -0.000001111 6 6 -0.000033489 -0.000014371 -0.000010617 7 1 -0.000021748 0.000004547 0.000016863 8 1 -0.000000181 -0.000002456 -0.000006338 9 6 0.000030184 0.000040781 0.000017763 10 1 -0.000001866 0.000001922 0.000002290 11 6 0.000007021 -0.000045847 -0.000008177 12 1 0.000008818 0.000002761 0.000000915 13 1 0.000017792 -0.000003905 -0.000009420 14 6 0.000003594 0.000055712 -0.000012229 15 1 0.000001486 -0.000001420 -0.000003499 16 1 0.000011009 -0.000000113 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055712 RMS 0.000018861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044946 RMS 0.000008476 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 --- -0.09125 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22377 Eigenvalues --- 0.24867 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54358 Eigenvalues --- 0.55798 0.63929 Eigenvectors required to have negative eigenvalues: R6 R11 D4 D1 D19 1 -0.56914 -0.51738 0.21228 0.19266 -0.17148 A14 R3 R17 D20 R2 1 -0.16756 -0.15588 0.15365 -0.15359 0.13786 Angle between quadratic step and forces= 74.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027058 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60743 -0.00004 0.00000 -0.00005 -0.00005 2.60738 R3 2.66658 0.00003 0.00000 0.00003 0.00003 2.66661 R4 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R6 3.99614 0.00002 0.00000 0.00013 0.00013 3.99626 R7 4.40802 0.00001 0.00000 0.00036 0.00036 4.40839 R8 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R11 3.99645 0.00001 0.00000 -0.00019 -0.00019 3.99626 R12 4.40752 0.00001 0.00000 0.00087 0.00087 4.40839 R13 4.29849 0.00001 0.00000 0.00137 0.00137 4.29987 R14 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A2 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A3 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A4 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A5 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A6 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A7 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A8 1.78129 0.00000 0.00000 0.00005 0.00005 1.78134 A9 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A10 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A11 2.11120 0.00000 0.00000 -0.00007 -0.00007 2.11113 A12 1.78156 0.00000 0.00000 -0.00021 -0.00021 1.78134 A13 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A14 1.42028 0.00000 0.00000 -0.00033 -0.00033 1.41994 A15 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A16 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A17 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A18 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A19 1.56360 0.00000 0.00000 0.00041 0.00041 1.56401 A20 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A21 2.04307 0.00000 0.00000 -0.00010 -0.00010 2.04297 A22 1.72093 0.00000 0.00000 0.00020 0.00020 1.72113 A23 1.99337 0.00000 0.00000 -0.00012 -0.00012 1.99325 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A26 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A27 1.56412 0.00000 0.00000 -0.00012 -0.00012 1.56401 A28 1.57187 0.00000 0.00000 0.00021 0.00021 1.57209 A29 1.72126 0.00000 0.00000 -0.00013 -0.00013 1.72113 A30 1.28229 0.00000 0.00000 0.00006 0.00006 1.28235 A31 2.04276 0.00000 0.00000 0.00021 0.00021 2.04296 A32 2.11011 0.00000 0.00000 0.00001 0.00001 2.11013 A33 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A34 1.99333 0.00000 0.00000 -0.00009 -0.00009 1.99325 D1 -2.73976 0.00000 0.00000 0.00023 0.00023 -2.73953 D2 -0.01238 0.00000 0.00000 0.00019 0.00019 -0.01219 D3 1.91856 0.00001 0.00000 0.00015 0.00015 1.91871 D4 0.58408 0.00000 0.00000 0.00017 0.00017 0.58425 D5 -2.97172 0.00000 0.00000 0.00013 0.00013 -2.97159 D6 -1.04078 0.00000 0.00000 0.00009 0.00009 -1.04069 D7 -2.96231 0.00000 0.00000 -0.00030 -0.00030 -2.96261 D8 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D9 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D10 2.96282 0.00000 0.00000 -0.00021 -0.00021 2.96261 D11 0.90839 0.00000 0.00000 0.00044 0.00044 0.90882 D12 3.05404 0.00000 0.00000 0.00041 0.00041 3.05444 D13 -1.23581 0.00000 0.00000 0.00032 0.00032 -1.23549 D14 3.08746 0.00000 0.00000 0.00039 0.00039 3.08785 D15 -1.05007 0.00000 0.00000 0.00036 0.00036 -1.04971 D16 0.94327 0.00000 0.00000 0.00027 0.00027 0.94354 D17 -1.38471 0.00000 0.00000 -0.00022 -0.00022 -1.38493 D18 2.14199 0.00000 0.00000 0.00015 0.00015 2.14214 D19 -0.58377 0.00000 0.00000 -0.00048 -0.00048 -0.58425 D20 2.74005 0.00000 0.00000 -0.00052 -0.00052 2.73953 D21 2.97171 0.00000 0.00000 -0.00011 -0.00011 2.97159 D22 0.01233 0.00000 0.00000 -0.00014 -0.00014 0.01219 D23 1.04052 0.00000 0.00000 0.00017 0.00017 1.04069 D24 -1.91885 0.00000 0.00000 0.00014 0.00014 -1.91871 D25 -0.94410 0.00000 0.00000 0.00056 0.00056 -0.94354 D26 1.04927 0.00000 0.00000 0.00044 0.00044 1.04971 D27 -3.08838 0.00000 0.00000 0.00052 0.00052 -3.08785 D28 1.23508 0.00000 0.00000 0.00041 0.00041 1.23549 D29 -3.05473 0.00000 0.00000 0.00029 0.00029 -3.05445 D30 -0.90919 0.00000 0.00000 0.00037 0.00037 -0.90882 D31 2.15254 0.00000 0.00000 0.00049 0.00049 2.15304 D32 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D33 -0.45640 0.00000 0.00000 -0.00037 -0.00037 -0.45678 D34 -1.78006 0.00000 0.00000 -0.00037 -0.00037 -1.78043 D35 1.78867 0.00000 0.00000 -0.00020 -0.00020 1.78847 D36 0.45726 0.00000 0.00000 -0.00048 -0.00048 0.45678 D37 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D38 -1.32329 0.00000 0.00000 -0.00036 -0.00036 -1.32365 D39 2.24544 0.00000 0.00000 -0.00019 -0.00019 2.24525 D40 -1.78793 0.00000 0.00000 -0.00053 -0.00053 -1.78847 D41 -2.24483 0.00000 0.00000 -0.00041 -0.00041 -2.24525 D42 2.71470 0.00000 0.00000 -0.00041 -0.00041 2.71429 D43 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D44 1.78045 0.00000 0.00000 -0.00002 -0.00002 1.78043 D45 1.32355 0.00000 0.00000 0.00010 0.00010 1.32365 D46 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D47 -2.71456 0.00001 0.00000 0.00027 0.00027 -2.71429 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.399544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1147 -DE/DX = 0.0 ! ! R7 R(4,14) 2.3326 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(6,9) 1.3798 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3324 -DE/DX = 0.0 ! ! R13 R(7,13) 2.2747 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -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 = 0.0 ! ! 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) 120.1403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.3408 -DE/DX = 0.0 ! ! A3 A(3,1,9) 120.7142 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7647 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.9592 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.9325 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.3671 -DE/DX = 0.0 ! ! A8 A(5,3,14) 102.0605 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.3659 -DE/DX = 0.0 ! ! A10 A(7,6,9) 121.769 -DE/DX = 0.0 ! ! A11 A(8,6,9) 120.9628 -DE/DX = 0.0 ! ! A12 A(8,6,11) 102.0756 -DE/DX = 0.0 ! ! A13 A(9,6,11) 99.9237 -DE/DX = 0.0 ! ! A14 A(6,7,13) 81.376 -DE/DX = 0.0 ! ! A15 A(1,9,6) 120.7118 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.3423 -DE/DX = 0.0 ! ! A17 A(6,9,10) 120.1415 -DE/DX = 0.0 ! ! A18 A(6,11,12) 90.0722 -DE/DX = 0.0 ! ! A19 A(6,11,13) 89.5876 -DE/DX = 0.0 ! ! A20 A(6,11,14) 109.8881 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0592 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6022 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2115 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6486 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.906 -DE/DX = 0.0 ! ! A26 A(3,14,11) 109.886 -DE/DX = 0.0 ! ! A27 A(3,14,15) 89.6177 -DE/DX = 0.0 ! ! A28 A(3,14,16) 90.0616 -DE/DX = 0.0 ! ! A29 A(4,14,11) 98.6208 -DE/DX = 0.0 ! ! A30 A(4,14,15) 73.4699 -DE/DX = 0.0 ! ! A31 A(4,14,16) 117.0414 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9007 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6491 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2096 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -156.9767 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.7095 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 109.9255 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 33.4655 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -170.2673 -DE/DX = 0.0 ! ! D6 D(9,1,3,14) -59.6323 -DE/DX = 0.0 ! ! D7 D(2,1,9,6) -169.728 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 0.0155 -DE/DX = 0.0 ! ! D9 D(3,1,9,6) 0.0138 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 169.7573 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 52.0467 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 174.9835 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -70.8068 -DE/DX = 0.0 ! ! D14 D(5,3,14,11) 176.8986 -DE/DX = 0.0 ! ! D15 D(5,3,14,15) -60.1646 -DE/DX = 0.0 ! ! D16 D(5,3,14,16) 54.0451 -DE/DX = 0.0 ! ! D17 D(8,6,7,13) -79.3382 -DE/DX = 0.0 ! ! D18 D(9,6,7,13) 122.7272 -DE/DX = 0.0 ! ! D19 D(7,6,9,1) -33.4473 -DE/DX = 0.0 ! ! D20 D(7,6,9,10) 156.9931 -DE/DX = 0.0 ! ! D21 D(8,6,9,1) 170.2663 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 0.7067 -DE/DX = 0.0 ! ! D23 D(11,6,9,1) 59.6173 -DE/DX = 0.0 ! ! D24 D(11,6,9,10) -109.9423 -DE/DX = 0.0 ! ! D25 D(8,6,11,12) -54.0928 -DE/DX = 0.0 ! ! D26 D(8,6,11,13) 60.1188 -DE/DX = 0.0 ! ! D27 D(8,6,11,14) -176.9509 -DE/DX = 0.0 ! ! D28 D(9,6,11,12) 70.7651 -DE/DX = 0.0 ! ! D29 D(9,6,11,13) -175.0232 -DE/DX = 0.0 ! ! D30 D(9,6,11,14) -52.0929 -DE/DX = 0.0 ! ! D31 D(6,7,11,13) 123.3317 -DE/DX = 0.0 ! ! D32 D(6,11,14,3) 0.0283 -DE/DX = 0.0 ! ! D33 D(6,11,14,4) -26.1501 -DE/DX = 0.0 ! ! D34 D(6,11,14,15) -101.9897 -DE/DX = 0.0 ! ! D35 D(6,11,14,16) 102.483 -DE/DX = 0.0 ! ! D36 D(7,11,14,3) 26.1993 -DE/DX = 0.0 ! ! D37 D(7,11,14,4) 0.0209 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) -75.8187 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) 128.654 -DE/DX = 0.0 ! ! D40 D(12,11,14,3) -102.441 -DE/DX = 0.0 ! ! D41 D(12,11,14,4) -128.6194 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.541 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0137 -DE/DX = 0.0 ! ! D44 D(13,11,14,3) 102.0124 -DE/DX = 0.0 ! ! D45 D(13,11,14,4) 75.834 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0056 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|JS6815|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.2629810029,-0.7003273059,-0.2985238073|H,-1. 843195296,-1.2151587312,-1.0638191797|C,-0.3934932918,-1.4086710616,0. 5052633813|H,-0.0865377561,-1.040035099,1.479080613|H,-0.2829848746,-2 .4795194316,0.3974464517|C,-0.3822129999,1.4118175736,0.5057058831|H,- 0.0776731094,1.0402277971,1.4791479043|H,-0.2632308037,2.4818056836,0. 3984212286|C,-1.2574380744,0.7107553605,-0.2982013158|H,-1.833787661,1 .2305045231,-1.0630928279|C,1.4587919795,0.6850417984,-0.2392843477|H, 1.3065663851,1.2377212907,-1.1585056921|H,1.9803252382,1.2393022923,0. 5309311814|C,1.4533866973,-0.6967254552,-0.2390307622|H,1.9706757414,- 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:16:13 2017.