Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7744. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # irc=calcfc pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,44=3,57=2/1,23; 2/12=2,17=6,18=5,29=1,40=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; 1/10=4,14=-1,18=10,26=1,44=3/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,44=3/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3791 1.41017 0.50972 H -0.06395 1.04009 1.4804 H -0.265 2.48056 0.40097 C -1.26004 0.70595 -0.28511 H -1.84597 1.22353 -1.04418 C -1.26055 -0.70511 -0.28511 C -0.38014 -1.40996 0.50973 H -0.26675 -2.48042 0.40094 H -1.84685 -1.22226 -1.04418 H -0.06464 -1.04009 1.48037 C 1.45629 -0.69138 -0.25406 H 1.98364 -1.24764 0.51078 H 1.29248 -1.24357 -1.17157 C 1.45674 0.69044 -0.254 H 1.29338 1.24281 -1.17149 H 1.98451 1.24626 0.51089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 10 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379104 1.410173 0.509716 2 1 0 -0.063947 1.040087 1.480396 3 1 0 -0.264996 2.480561 0.400966 4 6 0 -1.260044 0.705952 -0.285108 5 1 0 -1.845965 1.223530 -1.044184 6 6 0 -1.260551 -0.705105 -0.285106 7 6 0 -0.380140 -1.409963 0.509726 8 1 0 -0.266753 -2.480422 0.400942 9 1 0 -1.846847 -1.222258 -1.044183 10 1 0 -0.064636 -1.040093 1.480374 11 6 0 1.456287 -0.691377 -0.254056 12 1 0 1.983637 -1.247644 0.510783 13 1 0 1.292476 -1.243570 -1.171567 14 6 0 1.456743 0.690443 -0.253995 15 1 0 1.293380 1.242809 -1.171488 16 1 0 1.984505 1.246261 0.510894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085591 0.000000 3 H 1.081932 1.811230 0.000000 4 C 1.379756 2.158541 2.147104 0.000000 5 H 2.145023 3.095601 2.483556 1.089673 0.000000 6 C 2.425509 2.755822 3.407388 1.411057 2.153727 7 C 2.820136 2.654227 3.893747 2.425508 3.390953 8 H 3.893737 3.687863 4.960983 3.407385 4.278032 9 H 3.390953 3.830201 4.278034 2.153724 2.445788 10 H 2.654218 2.080180 3.687854 2.755830 3.830211 11 C 2.892839 2.883991 3.667841 3.054824 3.898210 12 H 3.556197 3.219699 4.355218 3.869295 4.815649 13 H 3.558545 3.753383 4.332174 3.331937 3.994073 14 C 2.114616 2.332994 2.568634 2.717009 3.437508 15 H 2.377322 2.985954 2.536371 2.755696 3.141984 16 H 2.369286 2.275653 2.568236 3.384177 4.134161 6 7 8 9 10 6 C 0.000000 7 C 1.379749 0.000000 8 H 2.147102 1.081930 0.000000 9 H 1.089673 2.145016 2.483558 0.000000 10 H 2.158553 1.085589 1.811235 3.095618 0.000000 11 C 2.717050 2.114756 2.568768 3.437562 2.333036 12 H 3.384161 2.369344 2.568280 4.134147 2.275655 13 H 2.755668 2.377410 2.536490 3.141979 2.985958 14 C 3.054866 2.892942 3.667938 3.898273 2.883988 15 H 3.332057 3.558700 4.332320 3.994219 3.753428 16 H 3.869345 3.556272 4.355275 4.815715 3.219672 11 12 13 14 15 11 C 0.000000 12 H 1.082825 0.000000 13 H 1.083318 1.818797 0.000000 14 C 1.381820 2.149112 2.146935 0.000000 15 H 2.146927 3.083642 2.486379 1.083323 0.000000 16 H 2.149094 2.493905 3.083640 1.082830 1.818811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3996548 3.8658983 2.4557279 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0473359298 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=895158. 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) = 0.112860201964 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50172 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268436 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153895 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268462 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280309 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856148 0.000000 0.000000 0.000000 14 C 0.000000 4.280298 0.000000 0.000000 15 H 0.000000 0.000000 0.856147 0.000000 16 H 0.000000 0.000000 0.000000 0.862554 Mulliken charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268462 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 APT charges: 1 1 C -0.268436 2 H 0.149203 3 H 0.134649 4 C -0.153923 5 H 0.137509 6 C -0.153895 7 C -0.268462 8 H 0.134652 9 H 0.137507 10 H 0.149206 11 C -0.280309 12 H 0.137447 13 H 0.143852 14 C -0.280298 15 H 0.143853 16 H 0.137446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015416 4 C -0.016414 6 C -0.016388 7 C 0.015396 11 C 0.000990 14 C 0.001001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0001 Z= 0.1480 Tot= 0.5521 N-N= 1.440473359298D+02 E-N=-2.461448125625D+02 KE=-2.102704562362D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.493 0.002 60.143 7.637 -0.003 24.972 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049300 0.000048257 0.000029504 2 1 0.000002553 -0.000001320 -0.000017180 3 1 0.000000634 -0.000000376 -0.000000399 4 6 -0.000015781 -0.000004731 -0.000031170 5 1 -0.000000369 -0.000000309 0.000004249 6 6 -0.000016867 0.000005353 -0.000030285 7 6 0.000055251 -0.000047116 0.000026467 8 1 -0.000000138 0.000000582 0.000000639 9 1 -0.000000617 -0.000000105 0.000004111 10 1 0.000000498 0.000000700 -0.000018021 11 6 -0.000031971 0.000023907 0.000030957 12 1 -0.000006978 0.000008003 -0.000012591 13 1 0.000000038 0.000001202 -0.000001629 14 6 -0.000028242 -0.000026363 0.000029613 15 1 0.000000143 -0.000001033 -0.000000389 16 1 -0.000007453 -0.000006650 -0.000013876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055251 RMS 0.000020531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369767 1.415030 0.518516 2 1 0 -0.024007 1.036170 1.475681 3 1 0 -0.243557 2.483735 0.408683 4 6 0 -1.231789 0.711787 -0.278586 5 1 0 -1.814098 1.220867 -1.046600 6 6 0 -1.232300 -0.710959 -0.278584 7 6 0 -0.370803 -1.414825 0.518525 8 1 0 -0.245319 -2.483611 0.408661 9 1 0 -1.814979 -1.219617 -1.046598 10 1 0 -0.024696 -1.036205 1.475658 11 6 0 1.499084 -0.684086 -0.256276 12 1 0 2.000013 -1.250320 0.519412 13 1 0 1.309061 -1.246238 -1.163042 14 6 0 1.499537 0.683123 -0.256216 15 1 0 1.309964 1.245467 -1.162963 16 1 0 2.000884 1.248926 0.519524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085932 0.000000 3 H 1.081723 1.811666 0.000000 4 C 1.368578 2.154394 2.142135 0.000000 5 H 2.138547 3.098458 2.485817 1.089997 0.000000 6 C 2.428819 2.754973 3.414092 1.422746 2.158771 7 C 2.829855 2.654014 3.902183 2.428819 3.388155 8 H 3.902174 3.684613 4.967347 3.414089 4.278086 9 H 3.388154 3.828583 4.278088 2.158767 2.440485 10 H 2.654005 2.072375 3.684605 2.754981 3.828593 11 C 2.915338 2.877284 3.676148 3.067022 3.902645 12 H 3.566504 3.199866 4.357641 3.864092 4.806933 13 H 3.567695 3.734878 4.335163 3.327467 3.981744 14 C 2.151789 2.333516 2.592811 2.731568 3.448776 15 H 2.382775 2.964072 2.533142 2.743618 3.126325 16 H 2.376463 2.249375 2.564089 3.372784 4.124030 6 7 8 9 10 6 C 0.000000 7 C 1.368571 0.000000 8 H 2.142133 1.081721 0.000000 9 H 1.089997 2.138542 2.485818 0.000000 10 H 2.154405 1.085931 1.811669 3.098472 0.000000 11 C 2.731607 2.151923 2.592946 3.448828 2.333557 12 H 3.372767 2.376517 2.564135 4.124015 2.249377 13 H 2.743593 2.382863 2.533267 3.126322 2.964078 14 C 3.067067 2.915439 3.676247 3.902710 2.877284 15 H 3.327586 3.567847 4.335312 3.981890 3.734924 16 H 3.864143 3.566577 4.357700 4.807000 3.199842 11 12 13 14 15 11 C 0.000000 12 H 1.083164 0.000000 13 H 1.083673 1.818814 0.000000 14 C 1.367210 2.142494 2.140338 0.000000 15 H 2.140332 3.087961 2.491705 1.083678 0.000000 16 H 2.142477 2.499246 3.087959 1.083168 1.818830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3838759 3.8272462 2.4374908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9262112785 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.049997 -0.000017 0.007916 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.111881366513 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010046170 0.003860204 0.003855839 2 1 0.000500280 -0.000065843 -0.000637498 3 1 -0.000421134 0.000211825 0.000279739 4 6 0.000132447 0.002563450 0.000592502 5 1 0.000233930 -0.000163893 -0.000289391 6 6 0.000129621 -0.002562955 0.000593335 7 6 -0.010040944 -0.003851771 0.003852221 8 1 -0.000422193 -0.000211372 0.000280856 9 1 0.000233768 0.000163285 -0.000289481 10 1 0.000498138 0.000064794 -0.000638302 11 6 0.010424678 0.002436324 -0.004134487 12 1 -0.000462334 -0.000012852 0.000046406 13 1 -0.000362912 -0.000020551 0.000289043 14 6 0.010428547 -0.002446148 -0.004136297 15 1 -0.000362950 0.000020984 0.000290376 16 1 -0.000462771 0.000014518 0.000045137 ------------------------------------------------------------------- Cartesian Forces: Max 0.010428547 RMS 0.003359492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017831 at pt 30 Maximum DWI gradient std dev = 0.100448194 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369720 1.415466 0.518922 2 1 0 -0.024804 1.036674 1.475734 3 1 0 -0.244755 2.484239 0.409361 4 6 0 -1.232128 0.711427 -0.278887 5 1 0 -1.814502 1.220878 -1.046440 6 6 0 -1.232640 -0.710598 -0.278885 7 6 0 -0.370751 -1.415260 0.518927 8 1 0 -0.246522 -2.484114 0.409346 9 1 0 -1.815384 -1.219630 -1.046437 10 1 0 -0.025507 -1.036709 1.475713 11 6 0 1.499416 -0.684803 -0.256387 12 1 0 2.000975 -1.250117 0.518889 13 1 0 1.309948 -1.246024 -1.163321 14 6 0 1.499874 0.683837 -0.256328 15 1 0 1.310850 1.245254 -1.163238 16 1 0 2.001844 1.248733 0.518991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085330 0.000000 3 H 1.081617 1.811346 0.000000 4 C 1.369642 2.154557 2.142768 0.000000 5 H 2.139069 3.098115 2.485868 1.089880 0.000000 6 C 2.429254 2.755089 3.414174 1.422025 2.158311 7 C 2.830727 2.654645 3.903073 2.429254 3.388808 8 H 3.903065 3.685416 4.968354 3.414171 4.278416 9 H 3.388808 3.828633 4.278419 2.158309 2.440508 10 H 2.654637 2.073383 3.685411 2.755093 3.828637 11 C 2.916489 2.878710 3.678068 3.067784 3.903570 12 H 3.567286 3.201366 4.358981 3.864849 4.807696 13 H 3.568579 3.735891 4.336507 3.328060 3.982644 14 C 2.152133 2.334347 2.593900 2.732235 3.449316 15 H 2.383893 2.965071 2.535361 2.744774 3.127629 16 H 2.377418 2.251139 2.566262 3.374001 4.125027 6 7 8 9 10 6 C 0.000000 7 C 1.369636 0.000000 8 H 2.142767 1.081614 0.000000 9 H 1.089881 2.139065 2.485870 0.000000 10 H 2.154561 1.085327 1.811344 3.098122 0.000000 11 C 2.732270 2.152256 2.594036 3.449365 2.334395 12 H 3.373987 2.377469 2.566319 4.125018 2.251152 13 H 2.744751 2.383978 2.535498 3.127628 2.965089 14 C 3.067832 2.916586 3.678171 3.903639 2.878721 15 H 3.328179 3.568725 4.336659 3.982792 3.735942 16 H 3.864902 3.567362 4.359050 4.807765 3.201361 11 12 13 14 15 11 C 0.000000 12 H 1.082679 0.000000 13 H 1.083234 1.818616 0.000000 14 C 1.368641 2.142952 2.140811 0.000000 15 H 2.140807 3.087506 2.491278 1.083237 0.000000 16 H 2.142943 2.498850 3.087508 1.082682 1.818620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3815183 3.8250343 2.4362431 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9054237131 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000024 0.000000 0.000003 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=895158. 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) = 0.111874422904 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010366847 0.003279902 0.003031544 2 1 0.000591740 -0.000146950 -0.000418287 3 1 -0.000378594 0.000209052 0.000235985 4 6 0.000704582 0.003191044 0.001117897 5 1 0.000218847 -0.000126599 -0.000315865 6 6 0.000702085 -0.003191449 0.001117850 7 6 -0.010363939 -0.003271309 0.003028235 8 1 -0.000378909 -0.000208855 0.000236246 9 1 0.000218865 0.000126379 -0.000315761 10 1 0.000591379 0.000146590 -0.000417970 11 6 0.010047051 0.003795128 -0.004001273 12 1 -0.000404351 -0.000127323 0.000178201 13 1 -0.000413190 -0.000124090 0.000174408 14 6 0.010048784 -0.003803683 -0.004003470 15 1 -0.000413310 0.000124298 0.000174439 16 1 -0.000404192 0.000127866 0.000177819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010366847 RMS 0.003366969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007723 Magnitude of corrector gradient = 0.0231427357 Magnitude of analytic gradient = 0.0233270476 Magnitude of difference = 0.0004648829 Angle between gradients (degrees)= 1.0524 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018499 at pt 38 Maximum DWI gradient std dev = 0.093946380 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386979 1.420861 0.523927 2 1 0 -0.012898 1.033660 1.467211 3 1 0 -0.251915 2.488143 0.413822 4 6 0 -1.230920 0.716803 -0.276976 5 1 0 -1.810027 1.218301 -1.052708 6 6 0 -1.231435 -0.715975 -0.276974 7 6 0 -0.388008 -1.420641 0.523930 8 1 0 -0.253687 -2.488014 0.413809 9 1 0 -1.810908 -1.217056 -1.052703 10 1 0 -0.013605 -1.033704 1.467190 11 6 0 1.516115 -0.678405 -0.263038 12 1 0 1.992548 -1.252563 0.522417 13 1 0 1.301502 -1.248443 -1.159614 14 6 0 1.516574 0.677426 -0.262982 15 1 0 1.302402 1.247677 -1.159531 16 1 0 1.993421 1.251187 0.522517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086115 0.000000 3 H 1.081415 1.811706 0.000000 4 C 1.359919 2.150851 2.138527 0.000000 5 H 2.133512 3.100605 2.488156 1.090241 0.000000 6 C 2.433231 2.754675 3.420969 1.432778 2.162858 7 C 2.841502 2.655951 3.912702 2.433231 3.387025 8 H 3.912696 3.683723 4.976157 3.420967 4.278976 9 H 3.387026 3.827340 4.278978 2.162857 2.435358 10 H 2.655945 2.067364 3.683719 2.754677 3.827342 11 C 2.940748 2.874510 3.689322 3.081071 3.909514 12 H 3.579015 3.184535 4.363748 3.861111 4.800601 13 H 3.579170 3.719657 4.341760 3.324816 3.972137 14 C 2.189849 2.336612 2.619984 2.747812 3.461573 15 H 2.391241 2.945435 2.535763 2.734676 3.114401 16 H 2.386440 2.228246 2.565815 3.364688 4.116871 6 7 8 9 10 6 C 0.000000 7 C 1.359915 0.000000 8 H 2.138526 1.081413 0.000000 9 H 1.090242 2.133509 2.488158 0.000000 10 H 2.150853 1.086111 1.811703 3.100609 0.000000 11 C 2.747843 2.189959 2.620116 3.461618 2.336658 12 H 3.364673 2.386483 2.565874 4.116861 2.228260 13 H 2.734657 2.391321 2.535904 3.114404 2.945457 14 C 3.081123 2.940842 3.689428 3.909586 2.874528 15 H 3.324931 3.579309 4.341912 3.972282 3.719709 16 H 3.861166 3.579088 4.363821 4.800673 3.184539 11 12 13 14 15 11 C 0.000000 12 H 1.083322 0.000000 13 H 1.083905 1.818458 0.000000 14 C 1.355831 2.137350 2.135222 0.000000 15 H 2.135220 3.091352 2.496120 1.083907 0.000000 16 H 2.137344 2.503750 3.091353 1.083325 1.818461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3627980 3.7829840 2.4160530 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7492013820 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000309 0.000000 -0.000129 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.109566645257 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014935976 0.006388193 0.006504006 2 1 0.000535015 0.000030294 -0.000903817 3 1 -0.000871066 0.000417490 0.000548002 4 6 -0.000483250 0.002798506 0.000365401 5 1 0.000286290 -0.000250744 -0.000406919 6 6 -0.000484945 -0.002798130 0.000365236 7 6 -0.014935230 -0.006376380 0.006500806 8 1 -0.000871370 -0.000416930 0.000548067 9 1 0.000286380 0.000250474 -0.000406839 10 1 0.000534893 -0.000030544 -0.000903412 11 6 0.016255376 0.002009193 -0.006458774 12 1 -0.000466350 0.000006958 -0.000031964 13 1 -0.000320968 0.000011837 0.000386693 14 6 0.016258539 -0.002021751 -0.006461010 15 1 -0.000321135 -0.000011861 0.000386788 16 1 -0.000466205 -0.000006604 -0.000032264 ------------------------------------------------------------------- Cartesian Forces: Max 0.016258539 RMS 0.005113240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000053912 at pt 35 Maximum DWI gradient std dev = 0.076745720 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386854 1.421350 0.524463 2 1 0 -0.014138 1.034434 1.467310 3 1 0 -0.253611 2.488792 0.414775 4 6 0 -1.231391 0.716194 -0.277379 5 1 0 -1.810423 1.218236 -1.052593 6 6 0 -1.231906 -0.715366 -0.277377 7 6 0 -0.387883 -1.421130 0.524464 8 1 0 -0.255383 -2.488662 0.414762 9 1 0 -1.811304 -1.216991 -1.052589 10 1 0 -0.014844 -1.034477 1.467289 11 6 0 1.516510 -0.679472 -0.263184 12 1 0 1.993859 -1.252280 0.521702 13 1 0 1.302833 -1.248155 -1.159956 14 6 0 1.516970 0.678493 -0.263128 15 1 0 1.303733 1.247389 -1.159873 16 1 0 1.994732 1.250903 0.521801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085164 0.000000 3 H 1.081304 1.811170 0.000000 4 C 1.361410 2.151028 2.139447 0.000000 5 H 2.134223 3.100054 2.488202 1.090083 0.000000 6 C 2.433642 2.754757 3.420930 1.431559 2.162049 7 C 2.842480 2.656772 3.913764 2.433642 3.387769 8 H 3.913759 3.684868 4.977454 3.420928 4.279295 9 H 3.387770 3.827350 4.279298 2.162048 2.435226 10 H 2.656765 2.068911 3.684864 2.754760 3.827352 11 C 2.942216 2.876623 3.691999 3.082052 3.910620 12 H 3.579958 3.186736 4.365568 3.862080 4.801502 13 H 3.580302 3.721176 4.343624 3.325643 3.973283 14 C 2.190133 2.337819 2.621392 2.748656 3.462098 15 H 2.392767 2.946900 2.538882 2.736388 3.116140 16 H 2.387679 2.230785 2.568827 3.366373 4.118129 6 7 8 9 10 6 C 0.000000 7 C 1.361406 0.000000 8 H 2.139447 1.081302 0.000000 9 H 1.090084 2.134220 2.488203 0.000000 10 H 2.151030 1.085162 1.811167 3.100059 0.000000 11 C 2.748687 2.190242 2.621523 3.462143 2.337865 12 H 3.366358 2.387722 2.568884 4.118119 2.230799 13 H 2.736369 2.392846 2.539022 3.116143 2.946922 14 C 3.082104 2.942309 3.692105 3.910692 2.876641 15 H 3.325759 3.580440 4.343776 3.973428 3.721228 16 H 3.862135 3.580031 4.365641 4.801574 3.186739 11 12 13 14 15 11 C 0.000000 12 H 1.082598 0.000000 13 H 1.083171 1.818105 0.000000 14 C 1.357965 2.138052 2.135914 0.000000 15 H 2.135911 3.090682 2.495544 1.083173 0.000000 16 H 2.138047 2.503183 3.090683 1.082600 1.818108 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3599492 3.7801840 2.4145449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7230231847 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000032 0.000000 0.000002 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.109545306041 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015568284 0.005609084 0.005297123 2 1 0.000706036 -0.000112590 -0.000566367 3 1 -0.000809092 0.000397099 0.000478379 4 6 0.000388999 0.003927378 0.001161009 5 1 0.000260958 -0.000191099 -0.000444740 6 6 0.000386417 -0.003927597 0.001160758 7 6 -0.015566910 -0.005596786 0.005294395 8 1 -0.000809389 -0.000396525 0.000478445 9 1 0.000261031 0.000190865 -0.000444637 10 1 0.000705883 0.000112077 -0.000566335 11 6 0.015834520 0.004305082 -0.006285139 12 1 -0.000393776 -0.000163703 0.000172784 13 1 -0.000419408 -0.000160713 0.000189633 14 6 0.015835999 -0.004317479 -0.006287459 15 1 -0.000419497 0.000160877 0.000189574 16 1 -0.000393489 0.000164028 0.000172578 ------------------------------------------------------------------- Cartesian Forces: Max 0.015835999 RMS 0.005124272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000027748 Magnitude of corrector gradient = 0.0352943032 Magnitude of analytic gradient = 0.0355020008 Magnitude of difference = 0.0011260574 Angle between gradients (degrees)= 1.7915 Pt 2 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000055679 at pt 46 Maximum DWI gradient std dev = 0.072014127 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 0.52215 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403950 1.427518 0.530306 2 1 0 -0.005153 1.033078 1.459888 3 1 0 -0.264223 2.493853 0.420946 4 6 0 -1.230996 0.720536 -0.276085 5 1 0 -1.807118 1.215730 -1.058273 6 6 0 -1.231513 -0.719708 -0.276083 7 6 0 -0.404978 -1.427285 0.530306 8 1 0 -0.265999 -2.493716 0.420934 9 1 0 -1.807998 -1.214488 -1.058267 10 1 0 -0.005861 -1.033128 1.459867 11 6 0 1.533973 -0.674781 -0.270110 12 1 0 1.988790 -1.254324 0.523711 13 1 0 1.297529 -1.250176 -1.157367 14 6 0 1.534434 0.673788 -0.270056 15 1 0 1.298428 1.249412 -1.157285 16 1 0 1.989665 1.252950 0.523808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085700 0.000000 3 H 1.080997 1.811183 0.000000 4 C 1.354288 2.148016 2.136623 0.000000 5 H 2.130098 3.101866 2.490424 1.090391 0.000000 6 C 2.438382 2.754961 3.427605 1.440244 2.165424 7 C 2.854804 2.660332 3.925188 2.438382 3.387492 8 H 3.925184 3.685883 4.987569 3.427603 4.280547 9 H 3.387493 3.826605 4.280550 2.165423 2.430218 10 H 2.660327 2.066206 3.685879 2.754963 3.826606 11 C 2.969154 2.877252 3.708276 3.097095 3.918944 12 H 3.594096 3.175601 4.374410 3.860928 4.797161 13 H 3.593511 3.709481 4.352918 3.324725 3.966024 14 C 2.228457 2.343528 2.650527 2.765831 3.475767 15 H 2.403700 2.931845 2.545845 2.730239 3.107306 16 H 2.399982 2.214473 2.574963 3.360945 4.113384 6 7 8 9 10 6 C 0.000000 7 C 1.354285 0.000000 8 H 2.136622 1.080995 0.000000 9 H 1.090391 2.130096 2.490426 0.000000 10 H 2.148018 1.085698 1.811179 3.101869 0.000000 11 C 2.765858 2.228556 2.650654 3.475809 2.343571 12 H 3.360928 2.400018 2.575020 4.113373 2.214486 13 H 2.730222 2.403776 2.545986 3.107312 2.931868 14 C 3.097149 2.969244 3.708383 3.919019 2.877274 15 H 3.324838 3.593642 4.353069 3.966168 3.709534 16 H 3.860984 3.594165 4.374484 4.797234 3.175608 11 12 13 14 15 11 C 0.000000 12 H 1.082996 0.000000 13 H 1.083610 1.817659 0.000000 14 C 1.348568 2.134038 2.131920 0.000000 15 H 2.131919 3.093709 2.499588 1.083612 0.000000 16 H 2.134035 2.507274 3.093710 1.082998 1.817662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3366135 3.7326990 2.3914605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5099191474 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000338 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.106596694768 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0051 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016974433 0.007304768 0.007395820 2 1 0.000417051 0.000124558 -0.000781016 3 1 -0.001266915 0.000577086 0.000738353 4 6 -0.000781114 0.002670840 0.000311580 5 1 0.000234038 -0.000254813 -0.000432598 6 6 -0.000782472 -0.002670293 0.000311380 7 6 -0.016974512 -0.007291578 0.007393144 8 1 -0.001267271 -0.000576149 0.000738358 9 1 0.000234152 0.000254585 -0.000432514 10 1 0.000416892 -0.000124832 -0.000780945 11 6 0.018686969 0.001859588 -0.007407638 12 1 -0.000200133 -0.000037668 -0.000081750 13 1 -0.000116094 -0.000027120 0.000259719 14 6 0.018689939 -0.001873796 -0.007409674 15 1 -0.000116203 0.000027019 0.000259725 16 1 -0.000199894 0.000037805 -0.000081943 ------------------------------------------------------------------- Cartesian Forces: Max 0.018689939 RMS 0.005828325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035763 at pt 46 Maximum DWI gradient std dev = 0.047779781 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403820 1.427756 0.530603 2 1 0 -0.006188 1.033718 1.460039 3 1 0 -0.265489 2.494305 0.421620 4 6 0 -1.231287 0.720083 -0.276333 5 1 0 -1.807374 1.215678 -1.058161 6 6 0 -1.231805 -0.719255 -0.276331 7 6 0 -0.404848 -1.427523 0.530602 8 1 0 -0.267265 -2.494166 0.421607 9 1 0 -1.808253 -1.214436 -1.058155 10 1 0 -0.006896 -1.033767 1.460018 11 6 0 1.534150 -0.675476 -0.270173 12 1 0 1.989833 -1.254106 0.523152 13 1 0 1.298653 -1.249946 -1.157647 14 6 0 1.534611 0.674483 -0.270119 15 1 0 1.299552 1.249181 -1.157565 16 1 0 1.990709 1.252731 0.523248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085001 0.000000 3 H 1.080990 1.810764 0.000000 4 C 1.355231 2.148074 2.137234 0.000000 5 H 2.130519 3.101404 2.490390 1.090296 0.000000 6 C 2.438516 2.755001 3.427516 1.439338 2.164833 7 C 2.855279 2.660919 3.925816 2.438516 3.387885 8 H 3.925812 3.686796 4.988471 3.427515 4.280724 9 H 3.387886 3.826609 4.280726 2.164833 2.430115 10 H 2.660913 2.067485 3.686792 2.755003 3.826611 11 C 2.969942 2.878822 3.710093 3.097623 3.919588 12 H 3.594720 3.177419 4.375771 3.861633 4.797829 13 H 3.594258 3.710797 4.354313 3.325407 3.966939 14 C 2.228473 2.344474 2.651531 2.766282 3.476027 15 H 2.404844 2.933126 2.548237 2.731604 3.108696 16 H 2.400928 2.216561 2.577259 3.362187 4.114323 6 7 8 9 10 6 C 0.000000 7 C 1.355228 0.000000 8 H 2.137233 1.080988 0.000000 9 H 1.090296 2.130517 2.490392 0.000000 10 H 2.148076 1.084999 1.810761 3.101407 0.000000 11 C 2.766308 2.228571 2.651658 3.476069 2.344516 12 H 3.362170 2.400963 2.577315 4.114312 2.216573 13 H 2.731587 2.404919 2.548377 3.108702 2.933149 14 C 3.097677 2.970032 3.710200 3.919664 2.878844 15 H 3.325520 3.594389 4.354463 3.967083 3.710849 16 H 3.861690 3.594789 4.375844 4.797902 3.177426 11 12 13 14 15 11 C 0.000000 12 H 1.082507 0.000000 13 H 1.083091 1.817369 0.000000 14 C 1.349960 2.134470 2.132325 0.000000 15 H 2.132324 3.093176 2.499128 1.083093 0.000000 16 H 2.134466 2.506837 3.093177 1.082509 1.817372 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3350925 3.7310846 2.3906300 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4942874580 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000024 0.000000 0.000000 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.106584693425 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0051 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017469787 0.006868090 0.006611586 2 1 0.000570734 0.000005942 -0.000545450 3 1 -0.001216780 0.000533767 0.000682791 4 6 -0.000208601 0.003510091 0.000835293 5 1 0.000220158 -0.000216675 -0.000462510 6 6 -0.000210620 -0.003509931 0.000835041 7 6 -0.017469551 -0.006854525 0.006609049 8 1 -0.001217115 -0.000532892 0.000682797 9 1 0.000220261 0.000216466 -0.000462413 10 1 0.000570628 -0.000006356 -0.000545456 11 6 0.018495746 0.003460626 -0.007315472 12 1 -0.000177358 -0.000157441 0.000071020 13 1 -0.000214102 -0.000154997 0.000125246 14 6 0.018497578 -0.003474734 -0.007317566 15 1 -0.000214144 0.000155016 0.000125201 16 1 -0.000177047 0.000157554 0.000070844 ------------------------------------------------------------------- Cartesian Forces: Max 0.018497578 RMS 0.005845292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011713 Magnitude of corrector gradient = 0.0403584845 Magnitude of analytic gradient = 0.0404973719 Magnitude of difference = 0.0007658251 Angle between gradients (degrees)= 1.0674 Pt 3 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000036645 at pt 46 Maximum DWI gradient std dev = 0.044461760 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.78329 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420608 1.434393 0.537020 2 1 0 -0.000097 1.034038 1.453907 3 1 0 -0.280035 2.500454 0.429636 4 6 0 -1.231553 0.723429 -0.275544 5 1 0 -1.805046 1.213201 -1.063332 6 6 0 -1.232072 -0.722601 -0.275542 7 6 0 -0.421636 -1.434147 0.537017 8 1 0 -0.281815 -2.500305 0.429624 9 1 0 -1.805924 -1.211961 -1.063325 10 1 0 -0.000806 -1.034092 1.453886 11 6 0 1.552047 -0.672262 -0.277245 12 1 0 1.988250 -1.255829 0.523577 13 1 0 1.296693 -1.251648 -1.156229 14 6 0 1.552510 0.671256 -0.277193 15 1 0 1.297591 1.250882 -1.156147 16 1 0 1.989129 1.254455 0.523672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085263 0.000000 3 H 1.080638 1.810490 0.000000 4 C 1.350319 2.145684 2.135528 0.000000 5 H 2.127609 3.102649 2.492315 1.090587 0.000000 6 C 2.443636 2.755819 3.433910 1.446031 2.167081 7 C 2.868540 2.666518 3.938612 2.443636 3.388715 8 H 3.938610 3.690542 5.000760 3.433909 4.282438 9 H 3.388716 3.826484 4.282441 2.167081 2.425162 10 H 2.666514 2.068130 3.690538 2.755821 3.826486 11 C 2.998732 2.884007 3.731265 3.113902 3.929756 12 H 3.611104 3.172148 4.389032 3.863054 4.796195 13 H 3.609851 3.703894 4.367987 3.326945 3.962940 14 C 2.266830 2.353488 2.683989 2.784552 3.490688 15 H 2.419235 2.922909 2.562234 2.729512 3.104254 16 H 2.416483 2.207021 2.590456 3.360584 4.112912 6 7 8 9 10 6 C 0.000000 7 C 1.350317 0.000000 8 H 2.135528 1.080637 0.000000 9 H 1.090588 2.127608 2.492316 0.000000 10 H 2.145686 1.085261 1.810487 3.102651 0.000000 11 C 2.784575 2.266918 2.684111 3.490727 2.353527 12 H 3.360565 2.416512 2.590510 4.112900 2.207031 13 H 2.729496 2.419306 2.562374 3.104261 2.922933 14 C 3.113959 2.998819 3.731372 3.929834 2.884031 15 H 3.327056 3.609976 4.368135 3.963082 3.703946 16 H 3.863112 3.611170 4.389107 4.796269 3.172158 11 12 13 14 15 11 C 0.000000 12 H 1.082654 0.000000 13 H 1.083286 1.816596 0.000000 14 C 1.343518 2.131844 2.129720 0.000000 15 H 2.129719 3.095494 2.502530 1.083287 0.000000 16 H 2.131841 2.510284 3.095495 1.082655 1.816598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3085978 3.6797054 2.3655035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2346294971 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000378 0.000000 -0.000058 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.103408986349 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0049 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017349438 0.007403485 0.007513117 2 1 0.000226640 0.000230382 -0.000581559 3 1 -0.001567359 0.000654570 0.000856958 4 6 -0.000979280 0.002310402 0.000256468 5 1 0.000155915 -0.000236555 -0.000387557 6 6 -0.000980296 -0.002309727 0.000256250 7 6 -0.017350049 -0.007390198 0.007510765 8 1 -0.001567730 -0.000653394 0.000856928 9 1 0.000156037 0.000236384 -0.000387481 10 1 0.000226480 -0.000230525 -0.000581550 11 6 0.019273913 0.001571044 -0.007613638 12 1 0.000107797 -0.000062793 -0.000147385 13 1 0.000131382 -0.000049626 0.000105820 14 6 0.019276578 -0.001585551 -0.007615409 15 1 0.000131341 0.000049394 0.000105803 16 1 0.000108069 0.000062706 -0.000147530 ------------------------------------------------------------------- Cartesian Forces: Max 0.019276578 RMS 0.005968270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020809 at pt 46 Maximum DWI gradient std dev = 0.029112654 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04448 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436956 1.441286 0.543863 2 1 0 0.002454 1.036472 1.449269 3 1 0 -0.299366 2.507779 0.439778 4 6 0 -1.232439 0.725684 -0.275250 5 1 0 -1.803709 1.210716 -1.067885 6 6 0 -1.232959 -0.724855 -0.275248 7 6 0 -0.437986 -1.441027 0.543858 8 1 0 -0.301150 -2.507616 0.439765 9 1 0 -1.804586 -1.209478 -1.067878 10 1 0 0.001743 -1.036527 1.449249 11 6 0 1.570154 -0.670551 -0.284354 12 1 0 1.990756 -1.257104 0.522108 13 1 0 1.298814 -1.252880 -1.156131 14 6 0 1.570619 0.669531 -0.284304 15 1 0 1.299712 1.252111 -1.156049 16 1 0 1.991638 1.255729 0.522200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084765 0.000000 3 H 1.080358 1.809672 0.000000 4 C 1.347525 2.143715 2.134889 0.000000 5 H 2.125772 3.103007 2.493685 1.090815 0.000000 6 C 2.448822 2.757259 3.439881 1.450539 2.168056 7 C 2.882313 2.674277 3.952609 2.448822 3.390378 8 H 3.952608 3.697544 5.015396 3.439880 4.284471 9 H 3.390379 3.826972 4.284474 2.168055 2.420195 10 H 2.674273 2.072999 3.697540 2.757261 3.826973 11 C 3.028909 2.894315 3.757826 3.131147 3.941578 12 H 3.629817 3.173872 4.407469 3.867326 4.797518 13 H 3.627865 3.702673 4.386759 3.331352 3.962668 14 C 2.304740 2.366234 2.720349 2.803635 3.506133 15 H 2.437521 2.918401 2.584650 2.732164 3.104949 16 H 2.435770 2.205535 2.612111 3.363264 4.115223 6 7 8 9 10 6 C 0.000000 7 C 1.347524 0.000000 8 H 2.134889 1.080357 0.000000 9 H 1.090815 2.125771 2.493686 0.000000 10 H 2.143716 1.084764 1.809670 3.103008 0.000000 11 C 2.803654 2.304820 2.720466 3.506169 2.366269 12 H 3.363243 2.435793 2.612163 4.115209 2.205542 13 H 2.732148 2.437588 2.584788 3.104957 2.918425 14 C 3.131205 3.028993 3.757933 3.941658 2.894341 15 H 3.331461 3.627985 4.386905 3.962810 3.702724 16 H 3.867385 3.629881 4.407543 4.797594 3.173884 11 12 13 14 15 11 C 0.000000 12 H 1.082281 0.000000 13 H 1.082925 1.815293 0.000000 14 C 1.340082 2.130432 2.128291 0.000000 15 H 2.128290 3.096759 2.504991 1.082926 0.000000 16 H 2.130430 2.512833 3.096759 1.082282 1.815295 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797909 3.6251579 2.3387628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9333162643 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000458 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.100225076726 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0048 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016923857 0.007007663 0.007128353 2 1 0.000061795 0.000307069 -0.000352053 3 1 -0.001743124 0.000656231 0.000898577 4 6 -0.001024391 0.001950514 0.000274767 5 1 0.000077750 -0.000204909 -0.000309498 6 6 -0.001025142 -0.001949800 0.000274532 7 6 -0.016924733 -0.006994894 0.007126361 8 1 -0.001743471 -0.000654891 0.000898532 9 1 0.000077862 0.000204800 -0.000309439 10 1 0.000061624 -0.000307100 -0.000352096 11 6 0.018837117 0.001492572 -0.007404933 12 1 0.000379036 -0.000087783 -0.000183603 13 1 0.000335480 -0.000074031 -0.000049659 14 6 0.018839231 -0.001506654 -0.007406432 15 1 0.000335501 0.000073703 -0.000049700 16 1 0.000379324 0.000087509 -0.000183710 ------------------------------------------------------------------- Cartesian Forces: Max 0.018839231 RMS 0.005802640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011459 at pt 35 Maximum DWI gradient std dev = 0.016237378 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30574 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453234 1.447905 0.550605 2 1 0 0.002204 1.040298 1.446391 3 1 0 -0.319744 2.514987 0.449782 4 6 0 -1.233467 0.727612 -0.274924 5 1 0 -1.803508 1.208615 -1.071165 6 6 0 -1.233988 -0.726783 -0.274923 7 6 0 -0.454264 -1.447635 0.550598 8 1 0 -0.321531 -2.514810 0.449769 9 1 0 -1.804384 -1.207377 -1.071157 10 1 0 0.001491 -1.040353 1.446370 11 6 0 1.588335 -0.668973 -0.291440 12 1 0 1.996044 -1.258058 0.519551 13 1 0 1.303620 -1.253756 -1.157102 14 6 0 1.588802 0.667940 -0.291391 15 1 0 1.304519 1.252983 -1.157020 16 1 0 1.996929 1.256678 0.519642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084435 0.000000 3 H 1.080115 1.808753 0.000000 4 C 1.345022 2.141863 2.134197 0.000000 5 H 2.123827 3.102744 2.494283 1.091014 0.000000 6 C 2.453638 2.759287 3.445303 1.454395 2.168898 7 C 2.895540 2.683397 3.966186 2.453639 3.392085 8 H 3.966185 3.706326 5.029798 3.445302 4.286419 9 H 3.392086 3.828035 4.286422 2.168898 2.415992 10 H 2.683393 2.080651 3.706322 2.759289 3.828036 11 C 3.059121 2.908175 3.785206 3.148538 3.954480 12 H 3.649954 3.180703 4.427596 3.873476 4.801192 13 H 3.647160 3.706015 4.406905 3.337794 3.965464 14 C 2.342481 2.382401 2.757439 2.822947 3.522520 15 H 2.458388 2.918734 2.610115 2.737787 3.109530 16 H 2.457809 2.210116 2.637271 3.368486 4.120231 6 7 8 9 10 6 C 0.000000 7 C 1.345021 0.000000 8 H 2.134197 1.080115 0.000000 9 H 1.091014 2.123826 2.494283 0.000000 10 H 2.141864 1.084434 1.808751 3.102745 0.000000 11 C 2.822963 2.342553 2.757552 3.522553 2.382432 12 H 3.368463 2.457827 2.637319 4.120215 2.210120 13 H 2.737772 2.458452 2.610250 3.109538 2.918758 14 C 3.148597 3.059203 3.785312 3.954562 2.908201 15 H 3.337901 3.647275 4.407048 3.965605 3.706064 16 H 3.873535 3.650015 4.427670 4.801269 3.180715 11 12 13 14 15 11 C 0.000000 12 H 1.082106 0.000000 13 H 1.082776 1.814010 0.000000 14 C 1.336913 2.129070 2.126899 0.000000 15 H 2.126899 3.097487 2.506739 1.082777 0.000000 16 H 2.129069 2.514735 3.097487 1.082107 1.814012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2521492 3.5697354 2.3117782 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6197599065 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000417 0.000000 0.000011 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.971640213730E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0046 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015665520 0.006610818 0.006848480 2 1 -0.000058187 0.000359786 -0.000215333 3 1 -0.001889799 0.000663326 0.000924836 4 6 -0.001358466 0.001251461 0.000099643 5 1 0.000029232 -0.000201132 -0.000305735 6 6 -0.001358701 -0.001250539 0.000099431 7 6 -0.015666709 -0.006599020 0.006846773 8 1 -0.001890131 -0.000661931 0.000924788 9 1 0.000029360 0.000201065 -0.000305674 10 1 -0.000058395 -0.000359741 -0.000215418 11 6 0.017913576 0.000557855 -0.006993625 12 1 0.000545660 -0.000091345 -0.000235153 13 1 0.000483166 -0.000076646 -0.000121472 14 6 0.017915770 -0.000571130 -0.006994749 15 1 0.000483209 0.000076236 -0.000121518 16 1 0.000545936 0.000090936 -0.000235273 ------------------------------------------------------------------- Cartesian Forces: Max 0.017915770 RMS 0.005459440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006541 at pt 46 Maximum DWI gradient std dev = 0.017777095 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56700 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468886 1.454475 0.557413 2 1 0 0.002224 1.044678 1.443734 3 1 0 -0.345727 2.523336 0.462478 4 6 0 -1.234819 0.728831 -0.274836 5 1 0 -1.802878 1.205943 -1.075365 6 6 0 -1.235341 -0.728001 -0.274835 7 6 0 -0.469918 -1.454192 0.557405 8 1 0 -0.347518 -2.523140 0.462464 9 1 0 -1.803752 -1.204706 -1.075356 10 1 0 0.001508 -1.044733 1.443712 11 6 0 1.606289 -0.668404 -0.298437 12 1 0 2.003078 -1.259299 0.516280 13 1 0 1.309817 -1.254952 -1.158627 14 6 0 1.606758 0.667357 -0.298389 15 1 0 1.310717 1.254174 -1.158545 16 1 0 2.003967 1.257914 0.516369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084178 0.000000 3 H 1.080114 1.808414 0.000000 4 C 1.343820 2.140915 2.134096 0.000000 5 H 2.123033 3.103266 2.494750 1.091409 0.000000 6 C 2.458311 2.761781 3.450542 1.456833 2.168660 7 C 2.908667 2.693111 3.980599 2.458311 3.393971 8 H 3.980599 3.716791 5.046477 3.450541 4.288246 9 H 3.393972 3.829764 4.288248 2.168660 2.410649 10 H 2.693109 2.089411 3.716787 2.761783 3.829765 11 C 3.089571 2.922813 3.817927 3.166184 3.967268 12 H 3.671086 3.189342 4.452877 3.881045 4.805835 13 H 3.667366 3.710846 4.432185 3.345393 3.968854 14 C 2.379128 2.398310 2.799245 2.842340 3.538274 15 H 2.480246 2.920257 2.642404 2.745302 3.115079 16 H 2.480992 2.216405 2.669317 3.375747 4.126546 6 7 8 9 10 6 C 0.000000 7 C 1.343819 0.000000 8 H 2.134096 1.080113 0.000000 9 H 1.091409 2.123032 2.494750 0.000000 10 H 2.140915 1.084177 1.808412 3.103266 0.000000 11 C 2.842352 2.379194 2.799353 3.538305 2.398338 12 H 3.375722 2.481005 2.669362 4.126529 2.216405 13 H 2.745286 2.480306 2.642537 3.115088 2.920279 14 C 3.166244 3.089650 3.818032 3.967351 2.922840 15 H 3.345500 3.667477 4.432326 3.968996 3.710895 16 H 3.881105 3.671145 4.452949 4.805914 3.189355 11 12 13 14 15 11 C 0.000000 12 H 1.081832 0.000000 13 H 1.082525 1.812716 0.000000 14 C 1.335762 2.129028 2.126842 0.000000 15 H 2.126841 3.098701 2.509126 1.082526 0.000000 16 H 2.129027 2.517213 3.098701 1.081833 1.812718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2236727 3.5144086 2.2846604 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2877331494 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000525 0.000000 0.000029 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.942862730791E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0045 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014859886 0.005704298 0.005986536 2 1 -0.000247459 0.000442720 -0.000113691 3 1 -0.001811512 0.000470410 0.000845991 4 6 -0.000990537 0.001424413 0.000326469 5 1 -0.000036198 -0.000146943 -0.000116890 6 6 -0.000990996 -0.001423720 0.000326213 7 6 -0.014861010 -0.005693379 0.005985146 8 1 -0.001811704 -0.000468993 0.000845929 9 1 -0.000036103 0.000146936 -0.000116879 10 1 -0.000247634 -0.000442502 -0.000113711 11 6 0.016623677 0.001369928 -0.006453622 12 1 0.000707430 -0.000057377 -0.000275049 13 1 0.000614742 -0.000040596 -0.000198317 14 6 0.016624730 -0.001382197 -0.006454692 15 1 0.000614805 0.000040110 -0.000198352 16 1 0.000707654 0.000056893 -0.000275079 ------------------------------------------------------------------- Cartesian Forces: Max 0.016624730 RMS 0.005073186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004810 at pt 33 Maximum DWI gradient std dev = 0.023348261 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82824 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485120 1.460455 0.563883 2 1 0 -0.003943 1.051056 1.444128 3 1 0 -0.365474 2.529319 0.470597 4 6 0 -1.236096 0.730476 -0.274342 5 1 0 -1.805076 1.204800 -1.075826 6 6 0 -1.236618 -0.729645 -0.274342 7 6 0 -0.486153 -1.460160 0.563873 8 1 0 -0.367267 -2.529109 0.470582 9 1 0 -1.805949 -1.203562 -1.075817 10 1 0 -0.004660 -1.051105 1.444106 11 6 0 1.624649 -0.666733 -0.305437 12 1 0 2.013099 -1.259402 0.511891 13 1 0 1.319215 -1.254886 -1.161333 14 6 0 1.625119 0.665672 -0.305390 15 1 0 1.320115 1.254101 -1.161251 16 1 0 2.013989 1.258009 0.511980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083500 0.000000 3 H 1.079578 1.806580 0.000000 4 C 1.341437 2.138718 2.132781 0.000000 5 H 2.120445 3.101272 2.493638 1.091374 0.000000 6 C 2.462499 2.764692 3.454659 1.460121 2.169700 7 C 2.920615 2.704363 3.992394 2.462500 3.395612 8 H 3.992394 3.727918 5.058428 3.454659 4.289609 9 H 3.395613 3.831534 4.289612 2.169700 2.408362 10 H 2.704361 2.102161 3.727915 2.764694 3.831535 11 C 3.119578 2.943482 3.844160 3.183869 3.982355 12 H 3.693430 3.205580 4.473670 3.890379 4.813689 13 H 3.688505 3.722438 4.452144 3.355298 3.977255 14 C 2.416697 2.421400 2.835101 2.862117 3.556750 15 H 2.505503 2.929567 2.670266 2.755904 3.126747 16 H 2.507832 2.232438 2.698107 3.385210 4.136329 6 7 8 9 10 6 C 0.000000 7 C 1.341437 0.000000 8 H 2.132780 1.079578 0.000000 9 H 1.091375 2.120445 2.493637 0.000000 10 H 2.138719 1.083500 1.806579 3.101273 0.000000 11 C 2.862128 2.416757 2.835204 3.556779 2.421424 12 H 3.385183 2.507841 2.698149 4.136310 2.232435 13 H 2.755887 2.505559 2.670395 3.126754 2.929588 14 C 3.183930 3.119656 3.844264 3.982439 2.943509 15 H 3.355405 3.688614 4.452282 3.977397 3.722485 16 H 3.890439 3.693487 4.473741 4.813767 3.205591 11 12 13 14 15 11 C 0.000000 12 H 1.081746 0.000000 13 H 1.082484 1.811401 0.000000 14 C 1.332405 2.127061 2.124797 0.000000 15 H 2.124797 3.097956 2.508988 1.082485 0.000000 16 H 2.127061 2.517412 3.097956 1.081747 1.811402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1993402 3.4581531 2.2575729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9663862571 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000295 0.000000 0.000056 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.916305861237E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0044 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012667273 0.005512688 0.005914298 2 1 -0.000101022 0.000318971 0.000087191 3 1 -0.001975454 0.000726069 0.000884356 4 6 -0.001945171 -0.000040689 -0.000146119 5 1 -0.000010991 -0.000200774 -0.000375514 6 6 -0.001944542 0.000041994 -0.000146299 7 6 -0.012668659 -0.005503076 0.005913163 8 1 -0.001975819 -0.000724736 0.000884325 9 1 -0.000010839 0.000200751 -0.000375428 10 1 -0.000101306 -0.000318959 0.000086957 11 6 0.015378271 -0.001177975 -0.005899149 12 1 0.000715732 -0.000126750 -0.000246740 13 1 0.000605152 -0.000112708 -0.000217246 14 6 0.015380723 0.001166751 -0.005899558 15 1 0.000605204 0.000112267 -0.000217319 16 1 0.000715994 0.000126175 -0.000246917 ------------------------------------------------------------------- Cartesian Forces: Max 0.015380723 RMS 0.004604461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006188 at pt 28 Maximum DWI gradient std dev = 0.053674817 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484707 1.460594 0.564012 2 1 0 -0.002129 1.050632 1.443642 3 1 0 -0.369166 2.530462 0.472747 4 6 0 -1.236281 0.730014 -0.274540 5 1 0 -1.804060 1.204125 -1.077355 6 6 0 -1.236803 -0.729183 -0.274540 7 6 0 -0.485739 -1.460299 0.564002 8 1 0 -0.370960 -2.530249 0.472732 9 1 0 -1.804932 -1.202888 -1.077346 10 1 0 -0.002846 -1.050684 1.443619 11 6 0 1.624453 -0.667544 -0.305407 12 1 0 2.013059 -1.259893 0.512036 13 1 0 1.318879 -1.255415 -1.161345 14 6 0 1.624924 0.666484 -0.305360 15 1 0 1.319780 1.254630 -1.161264 16 1 0 2.013950 1.258501 0.512125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083835 0.000000 3 H 1.079953 1.807554 0.000000 4 C 1.342304 2.139645 2.133528 0.000000 5 H 2.121451 3.102570 2.494175 1.091634 0.000000 6 C 2.462506 2.764834 3.454926 1.459197 2.168864 7 C 2.920893 2.704149 3.993507 2.462507 3.395758 8 H 3.993507 3.728460 5.060712 3.454926 4.289766 9 H 3.395759 3.831949 4.289768 2.168863 2.407012 10 H 2.704147 2.101316 3.728457 2.764836 3.831950 11 C 3.119842 2.942290 3.848023 3.184011 3.981677 12 H 3.693587 3.204278 4.476979 3.890585 4.813309 13 H 3.688696 3.721407 4.455628 3.355174 3.976071 14 C 2.415980 2.419479 2.838355 2.862076 3.555694 15 H 2.505028 2.928240 2.674000 2.755893 3.125374 16 H 2.507353 2.230584 2.701607 3.385579 4.136013 6 7 8 9 10 6 C 0.000000 7 C 1.342304 0.000000 8 H 2.133527 1.079952 0.000000 9 H 1.091634 2.121450 2.494174 0.000000 10 H 2.139645 1.083834 1.807552 3.102570 0.000000 11 C 2.862086 2.416040 2.838459 3.555723 2.419503 12 H 3.385552 2.507361 2.701648 4.135994 2.230581 13 H 2.755876 2.505084 2.674129 3.125382 2.928261 14 C 3.184072 3.119919 3.848127 3.981761 2.942317 15 H 3.355280 3.688805 4.455766 3.976212 3.721455 16 H 3.890645 3.693645 4.477050 4.813388 3.204291 11 12 13 14 15 11 C 0.000000 12 H 1.081714 0.000000 13 H 1.082404 1.811660 0.000000 14 C 1.334028 2.128313 2.126045 0.000000 15 H 2.126045 3.098935 2.510045 1.082405 0.000000 16 H 2.128312 2.518394 3.098935 1.081715 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1976728 3.4582487 2.2574651 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9527046384 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000085 0.000000 0.000002 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.916213120613E-01 A.U. after 9 cycles NFock= 8 Conv=0.96D-08 -V/T= 1.0044 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013347531 0.005108736 0.005487109 2 1 -0.000250052 0.000423324 -0.000060723 3 1 -0.001828879 0.000446703 0.000818866 4 6 -0.001227600 0.000997386 0.000282984 5 1 -0.000026133 -0.000158919 -0.000157208 6 6 -0.001227773 -0.000996545 0.000282756 7 6 -0.013348747 -0.005098923 0.005485894 8 1 -0.001829058 -0.000445348 0.000818813 9 1 -0.000026025 0.000158902 -0.000157193 10 1 -0.000250227 -0.000423096 -0.000060717 11 6 0.015339260 0.000888862 -0.005878573 12 1 0.000714054 -0.000061025 -0.000295623 13 1 0.000627092 -0.000056211 -0.000195671 14 6 0.015340200 -0.000900081 -0.005879358 15 1 0.000627155 0.000055708 -0.000195678 16 1 0.000714263 0.000060526 -0.000295678 ------------------------------------------------------------------- Cartesian Forces: Max 0.015340200 RMS 0.004623855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000091706 Magnitude of corrector gradient = 0.0317193305 Magnitude of analytic gradient = 0.0320350070 Magnitude of difference = 0.0024780782 Angle between gradients (degrees)= 4.4189 Pt 8 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005722 at pt 42 Maximum DWI gradient std dev = 0.025680828 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.08948 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499922 1.466561 0.570603 2 1 0 -0.005351 1.056506 1.443263 3 1 0 -0.396087 2.538231 0.484717 4 6 0 -1.237975 0.730834 -0.274228 5 1 0 -1.804547 1.201738 -1.080327 6 6 0 -1.238496 -0.730001 -0.274228 7 6 0 -0.500956 -1.466256 0.570592 8 1 0 -0.397885 -2.537999 0.484702 9 1 0 -1.805418 -1.200501 -1.080318 10 1 0 -0.006072 -1.056555 1.443240 11 6 0 1.642573 -0.667195 -0.312340 12 1 0 2.023642 -1.260831 0.507460 13 1 0 1.328252 -1.256285 -1.164096 14 6 0 1.643045 0.666122 -0.312294 15 1 0 1.329153 1.255492 -1.164015 16 1 0 2.024536 1.259430 0.507547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083643 0.000000 3 H 1.080108 1.807483 0.000000 4 C 1.341551 2.138972 2.133415 0.000000 5 H 2.120790 3.102694 2.493860 1.092040 0.000000 6 C 2.466601 2.768038 3.459334 1.460835 2.168369 7 C 2.932818 2.715052 4.006780 2.466601 3.397510 8 H 4.006781 3.740774 5.076230 3.459334 4.291112 9 H 3.397511 3.834421 4.291114 2.168369 2.402239 10 H 2.715051 2.113061 3.740771 2.768039 3.834422 11 C 3.150046 2.961240 3.881520 3.202108 3.995667 12 H 3.716320 3.219098 4.504274 3.900758 4.820824 13 H 3.710160 3.731731 4.482218 3.365415 3.982878 14 C 2.452044 2.439588 2.880639 2.881998 3.572486 15 H 2.529617 2.935710 2.709279 2.767152 3.135278 16 H 2.533725 2.244367 2.737749 3.396257 4.145666 6 7 8 9 10 6 C 0.000000 7 C 1.341550 0.000000 8 H 2.133414 1.080108 0.000000 9 H 1.092040 2.120790 2.493859 0.000000 10 H 2.138972 1.083642 1.807481 3.102694 0.000000 11 C 2.882006 2.452098 2.880739 3.572513 2.439609 12 H 3.396228 2.533729 2.737786 4.145646 2.244360 13 H 2.767134 2.529670 2.709405 3.135285 2.935730 14 C 3.202169 3.150121 3.881622 3.995752 2.961266 15 H 3.365520 3.710266 4.482354 3.983019 3.731777 16 H 3.900819 3.716376 4.504344 4.820905 3.219111 11 12 13 14 15 11 C 0.000000 12 H 1.081522 0.000000 13 H 1.082273 1.810439 0.000000 14 C 1.333317 2.128379 2.126102 0.000000 15 H 2.126102 3.099681 2.511777 1.082273 0.000000 16 H 2.128378 2.520262 3.099681 1.081522 1.810440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1718404 3.4028668 2.2304775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6119940443 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000279 0.000000 0.000087 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.891889632452E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0043 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012287597 0.004293685 0.004666706 2 1 -0.000360805 0.000467482 -0.000038414 3 1 -0.001707689 0.000220326 0.000743885 4 6 -0.000984656 0.001090949 0.000464653 5 1 -0.000039001 -0.000127651 -0.000015124 6 6 -0.000984988 -0.001090247 0.000464405 7 6 -0.012288665 -0.004284862 0.004665738 8 1 -0.001707716 -0.000218977 0.000743834 9 1 -0.000038921 0.000127650 -0.000015150 10 1 -0.000360968 -0.000467160 -0.000038363 11 6 0.013914990 0.001351200 -0.005295260 12 1 0.000785024 -0.000027283 -0.000304005 13 1 0.000680279 -0.000013964 -0.000221461 14 6 0.013915191 -0.001361353 -0.005295997 15 1 0.000680329 0.000013434 -0.000221457 16 1 0.000785192 0.000026773 -0.000303988 ------------------------------------------------------------------- Cartesian Forces: Max 0.013915191 RMS 0.004194069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001644 at pt 69 Maximum DWI gradient std dev = 0.048506780 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500401 1.466412 0.570482 2 1 0 -0.007415 1.056964 1.444044 3 1 0 -0.392512 2.536912 0.482538 4 6 0 -1.237890 0.731162 -0.274063 5 1 0 -1.805414 1.202375 -1.078937 6 6 0 -1.238412 -0.730329 -0.274062 7 6 0 -0.501435 -1.466106 0.570471 8 1 0 -0.394309 -2.536682 0.482522 9 1 0 -1.806285 -1.201137 -1.078927 10 1 0 -0.008136 -1.057011 1.444021 11 6 0 1.642796 -0.666557 -0.312374 12 1 0 2.023948 -1.260390 0.507431 13 1 0 1.328722 -1.255784 -1.164287 14 6 0 1.643268 0.665484 -0.312328 15 1 0 1.329624 1.254991 -1.164206 16 1 0 2.024841 1.258989 0.507519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083417 0.000000 3 H 1.079511 1.806389 0.000000 4 C 1.340798 2.138249 2.132567 0.000000 5 H 2.119754 3.101512 2.493087 1.091763 0.000000 6 C 2.466493 2.767970 3.458736 1.461491 2.169023 7 C 2.932519 2.715339 4.005465 2.466494 3.397308 8 H 4.005466 3.740120 5.073594 3.458736 4.290678 9 H 3.397309 3.834102 4.290681 2.169023 2.403513 10 H 2.715338 2.113975 3.740117 2.767972 3.834104 11 C 3.149966 2.962892 3.877703 3.202099 3.996333 12 H 3.716418 3.220840 4.501044 3.900846 4.821389 13 H 3.710184 3.733290 4.478752 3.365702 3.984048 14 C 2.452785 2.441896 2.877230 2.882160 3.573422 15 H 2.530381 2.937662 2.705705 2.767468 3.136639 16 H 2.534528 2.246766 2.734466 3.396304 4.146191 6 7 8 9 10 6 C 0.000000 7 C 1.340798 0.000000 8 H 2.132566 1.079510 0.000000 9 H 1.091764 2.119754 2.493087 0.000000 10 H 2.138249 1.083417 1.806387 3.101513 0.000000 11 C 2.882168 2.452839 2.877329 3.573450 2.441916 12 H 3.396276 2.534532 2.734503 4.146171 2.246760 13 H 2.767450 2.530434 2.705830 3.136645 2.937681 14 C 3.202161 3.150041 3.877805 3.996419 2.962918 15 H 3.365807 3.710290 4.478888 3.984189 3.733336 16 H 3.900907 3.716473 4.501114 4.821469 3.220852 11 12 13 14 15 11 C 0.000000 12 H 1.081663 0.000000 13 H 1.082398 1.810526 0.000000 14 C 1.332041 2.127419 2.125098 0.000000 15 H 2.125098 3.098967 2.510775 1.082399 0.000000 16 H 2.127419 2.519379 3.098967 1.081664 1.810527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1734026 3.4024126 2.2304785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6223470543 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.000032 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.891858323825E-01 A.U. after 9 cycles NFock= 8 Conv=0.77D-08 -V/T= 1.0043 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011644241 0.004530310 0.005090634 2 1 -0.000233589 0.000372254 0.000055612 3 1 -0.001838785 0.000601113 0.000798304 4 6 -0.001612566 0.000252986 0.000099856 5 1 -0.000037228 -0.000161512 -0.000242790 6 6 -0.001612241 -0.000251898 0.000099661 7 6 -0.011645417 -0.004521634 0.005089677 8 1 -0.001839071 -0.000599849 0.000798265 9 1 -0.000037106 0.000161512 -0.000242746 10 1 -0.000233826 -0.000372095 0.000055501 11 6 0.013955081 -0.000316998 -0.005289815 12 1 0.000746679 -0.000058803 -0.000315640 13 1 0.000664447 -0.000054516 -0.000195251 14 6 0.013956518 0.000306879 -0.005290231 15 1 0.000664483 0.000054013 -0.000195277 16 1 0.000746861 0.000058236 -0.000315760 ------------------------------------------------------------------- Cartesian Forces: Max 0.013956518 RMS 0.004149905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000063399 Magnitude of corrector gradient = 0.0291727984 Magnitude of analytic gradient = 0.0287513882 Magnitude of difference = 0.0020179425 Angle between gradients (degrees)= 3.9049 Pt 9 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003701 at pt 65 Maximum DWI gradient std dev = 0.024585044 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 2.35043 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515379 1.472100 0.576862 2 1 0 -0.010244 1.063064 1.443486 3 1 0 -0.424683 2.545363 0.496995 4 6 0 -1.239814 0.731566 -0.273979 5 1 0 -1.805413 1.199579 -1.082712 6 6 0 -1.240335 -0.730733 -0.273979 7 6 0 -0.516415 -1.471783 0.576850 8 1 0 -0.426484 -2.545111 0.496979 9 1 0 -1.806283 -1.198342 -1.082702 10 1 0 -0.010969 -1.063109 1.443462 11 6 0 1.660492 -0.666674 -0.319078 12 1 0 2.035840 -1.261363 0.502320 13 1 0 1.339106 -1.256757 -1.167282 14 6 0 1.660964 0.665588 -0.319033 15 1 0 1.340008 1.255956 -1.167201 16 1 0 2.036736 1.259953 0.502406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083286 0.000000 3 H 1.080046 1.806880 0.000000 4 C 1.340570 2.138088 2.132768 0.000000 5 H 2.119586 3.102087 2.492594 1.092239 0.000000 6 C 2.470215 2.771375 3.463018 1.462299 2.167825 7 C 2.943882 2.726301 4.018987 2.470215 3.398799 8 H 4.018988 3.753406 5.090474 3.463018 4.291802 9 H 3.398800 3.836840 4.291805 2.167825 2.397921 10 H 2.726300 2.126174 3.753403 2.771376 3.836841 11 C 3.179854 2.981608 3.915497 3.220075 4.009805 12 H 3.739798 3.236544 4.532700 3.912073 4.829471 13 H 3.731999 3.744120 4.509644 3.376722 3.991083 14 C 2.487882 2.461178 2.923933 2.901878 3.589447 15 H 2.555569 2.945518 2.747044 2.779984 3.147061 16 H 2.561999 2.261532 2.776849 3.408481 4.156724 6 7 8 9 10 6 C 0.000000 7 C 1.340569 0.000000 8 H 2.132768 1.080046 0.000000 9 H 1.092240 2.119585 2.492593 0.000000 10 H 2.138088 1.083285 1.806879 3.102087 0.000000 11 C 2.901884 2.487932 2.924028 3.589473 2.461196 12 H 3.408450 2.561998 2.776883 4.156702 2.261521 13 H 2.779966 2.555619 2.747167 3.147068 2.945537 14 C 3.220137 3.179927 3.915597 4.009891 2.981634 15 H 3.376825 3.732101 4.509778 3.991223 3.744164 16 H 3.912135 3.739853 4.532769 4.829552 3.236557 11 12 13 14 15 11 C 0.000000 12 H 1.081312 0.000000 13 H 1.082098 1.809152 0.000000 14 C 1.332262 2.127978 2.125684 0.000000 15 H 2.125684 3.099738 2.512714 1.082099 0.000000 16 H 2.127978 2.521316 3.099738 1.081312 1.809153 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1482271 3.3480661 2.2039188 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2785367805 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000653 0.000000 0.000039 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.869774399873E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0041 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011064200 0.003732107 0.004194267 2 1 -0.000375415 0.000434764 0.000038680 3 1 -0.001517352 0.000150313 0.000627019 4 6 -0.000996491 0.000865536 0.000399288 5 1 -0.000102000 -0.000085630 0.000001478 6 6 -0.000996728 -0.000864848 0.000399069 7 6 -0.011065226 -0.003724180 0.004193536 8 1 -0.001517331 -0.000149125 0.000626970 9 1 -0.000101931 0.000085693 0.000001455 10 1 -0.000375591 -0.000434459 0.000038673 11 6 0.012608347 0.001101900 -0.004746871 12 1 0.000797801 -0.000043616 -0.000253206 13 1 0.000649849 -0.000028877 -0.000259861 14 6 0.012608433 -0.001111054 -0.004747430 15 1 0.000649905 0.000028402 -0.000259877 16 1 0.000797929 0.000043073 -0.000253191 ------------------------------------------------------------------- Cartesian Forces: Max 0.012608433 RMS 0.003779376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004955 at pt 26 Maximum DWI gradient std dev = 0.029077407 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 2.61161 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Maximum number of steps reached. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335233 1.405298 0.509449 2 1 0 -0.050678 1.043986 1.493644 3 1 0 -0.233227 2.477369 0.401782 4 6 0 -1.235091 0.700099 -0.283097 5 1 0 -1.824623 1.226175 -1.033235 6 6 0 -1.235594 -0.699269 -0.283095 7 6 0 -0.336268 -1.405119 0.509459 8 1 0 -0.234979 -2.477250 0.401756 9 1 0 -1.825507 -1.224916 -1.033235 10 1 0 -0.051368 -1.043999 1.493623 11 6 0 1.466699 -0.698685 -0.243303 12 1 0 2.020469 -1.244986 0.510687 13 1 0 1.329100 -1.240920 -1.171559 14 6 0 1.467157 0.697745 -0.243241 15 1 0 1.330005 1.240134 -1.171480 16 1 0 2.021335 1.243578 0.510797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086351 0.000000 3 H 1.082281 1.811097 0.000000 4 C 1.391107 2.162845 2.152087 0.000000 5 H 2.151800 3.092764 2.481391 1.089500 0.000000 6 C 2.422391 2.756767 3.400709 1.399368 2.148720 7 C 2.810417 2.654863 3.885347 2.422389 3.393938 8 H 3.885336 3.691246 4.954619 3.400706 4.278028 9 H 3.393939 3.831847 4.278030 2.148717 2.451091 10 H 2.654852 2.087986 3.691236 2.756776 3.831858 11 C 2.870599 2.890730 3.659672 3.042671 3.893826 12 H 3.545891 3.239637 4.352807 3.874548 4.824424 13 H 3.549403 3.771988 4.329196 3.336464 4.006452 14 C 2.077446 2.332483 2.544488 2.702543 3.426244 15 H 2.371881 3.007931 2.539606 2.767775 3.157687 16 H 2.362110 2.301969 2.572386 3.395577 4.144361 6 7 8 9 10 6 C 0.000000 7 C 1.391098 0.000000 8 H 2.152085 1.082278 0.000000 9 H 1.089501 2.151792 2.481395 0.000000 10 H 2.162858 1.086348 1.811103 3.092783 0.000000 11 C 2.702586 2.077592 2.544622 3.426300 2.332526 12 H 3.395562 2.362172 2.572428 4.144349 2.301970 13 H 2.767744 2.371968 2.539719 3.157678 3.007933 14 C 3.042712 2.870703 3.659766 3.893887 2.890724 15 H 3.336586 3.549561 4.329341 4.006599 3.772032 16 H 3.874597 3.545968 4.352862 4.824488 3.239607 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.083795 1.818779 0.000000 14 C 1.396430 2.156099 2.153893 0.000000 15 H 2.153884 3.079325 2.481054 1.083801 0.000000 16 H 2.156079 2.488564 3.079325 1.083337 1.818792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4154471 3.9043512 2.4737411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1647190680 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.004339 -0.000001 0.000397 Rot= 1.000000 -0.000001 -0.000651 0.000000 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.111546034794 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015871746 -0.003627530 -0.003189326 2 1 -0.001146809 0.000423267 0.000460659 3 1 0.000256809 -0.000204662 -0.000173636 4 6 -0.002154045 -0.005699769 -0.002642583 5 1 -0.000442725 0.000181293 0.000573079 6 6 -0.002151251 0.005701997 -0.002641665 7 6 0.015878202 0.003617429 -0.003191839 8 1 0.000256390 0.000204721 -0.000172711 9 1 -0.000443084 -0.000181362 0.000572877 10 1 -0.001149059 -0.000422966 0.000459972 11 6 -0.014041691 -0.008133807 0.005693071 12 1 0.000791929 0.000331453 -0.000495536 13 1 0.000858345 0.000321903 -0.000224631 14 6 -0.014034301 0.008141079 0.005692498 15 1 0.000858410 -0.000322423 -0.000223364 16 1 0.000791133 -0.000330625 -0.000496865 ------------------------------------------------------------------- Cartesian Forces: Max 0.015878202 RMS 0.005080189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019919 at pt 53 Maximum DWI gradient std dev = 0.057097752 at pt 3 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317951 1.401175 0.505518 2 1 0 -0.065186 1.048845 1.502435 3 1 0 -0.230063 2.475042 0.399452 4 6 0 -1.237271 0.693939 -0.285807 5 1 0 -1.830923 1.228969 -1.025948 6 6 0 -1.237771 -0.693107 -0.285805 7 6 0 -0.318980 -1.401006 0.505526 8 1 0 -0.231815 -2.474926 0.399433 9 1 0 -1.831809 -1.227707 -1.025948 10 1 0 -0.065892 -1.048847 1.502417 11 6 0 1.451137 -0.707075 -0.236991 12 1 0 2.032251 -1.241843 0.505439 13 1 0 1.340385 -1.237773 -1.176109 14 6 0 1.451603 0.706143 -0.236930 15 1 0 1.341289 1.236979 -1.176028 16 1 0 2.033112 1.240438 0.505540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.082666 1.810468 0.000000 4 C 1.404112 2.167384 2.157864 0.000000 5 H 2.159659 3.089173 2.479358 1.089260 0.000000 6 C 2.420387 2.758107 3.394440 1.387046 2.143365 7 C 2.802181 2.657067 3.878519 2.420384 3.398257 8 H 3.878508 3.696125 4.949968 3.394436 4.278749 9 H 3.398261 3.833584 4.278751 2.143364 2.456677 10 H 2.657056 2.097692 3.696117 2.758111 3.833589 11 C 2.850562 2.899671 3.654773 3.031957 3.891354 12 H 3.536805 3.261977 4.352532 3.881121 4.834684 13 H 3.541467 3.791945 4.328244 3.341924 4.020517 14 C 2.040985 2.333128 2.522298 2.689346 3.416266 15 H 2.368044 3.031127 2.546387 2.781431 3.175771 16 H 2.356550 2.330957 2.580206 3.408855 4.156483 6 7 8 9 10 6 C 0.000000 7 C 1.404102 0.000000 8 H 2.157864 1.082662 0.000000 9 H 1.089262 2.159652 2.479363 0.000000 10 H 2.167392 1.087134 1.810471 3.089187 0.000000 11 C 2.689387 2.041123 2.522431 3.416321 2.333179 12 H 3.408845 2.356612 2.580257 4.156478 2.330969 13 H 2.781400 2.368129 2.546506 3.175762 3.031140 14 C 3.031999 2.850663 3.654867 3.891416 2.899673 15 H 3.342047 3.541621 4.328391 4.020666 3.791995 16 H 3.881171 3.536885 4.352594 4.834750 3.261963 11 12 13 14 15 11 C 0.000000 12 H 1.083915 0.000000 13 H 1.084366 1.818323 0.000000 14 C 1.413218 2.164004 2.161767 0.000000 15 H 2.161759 3.073974 2.474751 1.084371 0.000000 16 H 2.163990 2.482281 3.073978 1.083921 1.818323 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4271753 3.9387227 2.4891900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2448230645 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.000221 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.107286770303 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0051 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033013894 -0.007739240 -0.007114122 2 1 -0.002394016 0.000931733 0.000923311 3 1 0.000479780 -0.000429930 -0.000347280 4 6 -0.004173178 -0.010406947 -0.005302845 5 1 -0.001023130 0.000426790 0.001284406 6 6 -0.004166689 0.010410343 -0.005302838 7 6 0.033020244 0.007717538 -0.007115606 8 1 0.000480418 0.000429752 -0.000347261 9 1 -0.001023446 -0.000426021 0.001284384 10 1 -0.002395330 -0.000930027 0.000923322 11 6 -0.029355816 -0.016723045 0.012036063 12 1 0.001673577 0.000733226 -0.001060083 13 1 0.001767906 0.000720603 -0.000418292 14 6 -0.029344665 0.016741152 0.012035635 15 1 0.001767577 -0.000722028 -0.000418341 16 1 0.001672872 -0.000733899 -0.001060453 ------------------------------------------------------------------- Cartesian Forces: Max 0.033020244 RMS 0.010527219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033037 at pt 59 Maximum DWI gradient std dev = 0.025294942 at pt 55 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300571 1.397225 0.501633 2 1 0 -0.079804 1.054257 1.509997 3 1 0 -0.227249 2.472832 0.397366 4 6 0 -1.239495 0.688431 -0.288629 5 1 0 -1.837994 1.232028 -1.017878 6 6 0 -1.239991 -0.687597 -0.288627 7 6 0 -0.301597 -1.397067 0.501640 8 1 0 -0.228997 -2.472716 0.397345 9 1 0 -1.838883 -1.230761 -1.017878 10 1 0 -0.080516 -1.054248 1.509980 11 6 0 1.435659 -0.715790 -0.230610 12 1 0 2.043877 -1.237961 0.499716 13 1 0 1.351450 -1.233902 -1.180002 14 6 0 1.436130 0.714868 -0.230550 15 1 0 1.352353 1.233099 -1.179920 16 1 0 2.044733 1.236549 0.499815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087733 0.000000 3 H 1.083133 1.808879 0.000000 4 C 1.417209 2.171121 2.163173 0.000000 5 H 2.167919 3.084313 2.477299 1.088808 0.000000 6 C 2.419401 2.759553 3.388885 1.376028 2.138779 7 C 2.794293 2.659881 3.872018 2.419397 3.403174 8 H 3.872008 3.701323 4.945548 3.388882 4.279820 9 H 3.403179 3.834816 4.279822 2.138777 2.462789 10 H 2.659870 2.108505 3.701315 2.759557 3.834821 11 C 2.831167 2.908506 3.650606 3.021862 3.889806 12 H 3.527129 3.284045 4.351835 3.887545 4.844880 13 H 3.532690 3.810545 4.326691 3.347074 4.034805 14 C 2.004453 2.332969 2.500309 2.676386 3.406939 15 H 2.363623 3.052657 2.553411 2.794412 3.194460 16 H 2.350802 2.359525 2.588589 3.421729 4.168811 6 7 8 9 10 6 C 0.000000 7 C 1.417199 0.000000 8 H 2.163173 1.083129 0.000000 9 H 1.088810 2.167911 2.477305 0.000000 10 H 2.171128 1.087728 1.808882 3.084327 0.000000 11 C 2.676427 2.004591 2.500439 3.406994 2.333022 12 H 3.421721 2.350865 2.588640 4.168809 2.359540 13 H 2.794381 2.363706 2.553526 3.194451 3.052671 14 C 3.021904 2.831266 3.650698 3.889867 2.908510 15 H 3.347197 3.532842 4.326835 4.034954 3.810595 16 H 3.887595 3.527209 4.351896 4.844944 3.284033 11 12 13 14 15 11 C 0.000000 12 H 1.084420 0.000000 13 H 1.084839 1.816844 0.000000 14 C 1.430658 2.171678 2.169409 0.000000 15 H 2.169401 3.066842 2.467002 1.084844 0.000000 16 H 2.171664 2.474510 3.066848 1.084427 1.816841 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4376775 3.9727671 2.5036746 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3243884872 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.000156 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.100360863388 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0048 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046330132 -0.011487260 -0.011255129 2 1 -0.003206591 0.001288116 0.001259200 3 1 0.000721344 -0.000597738 -0.000527343 4 6 -0.004954501 -0.012045677 -0.006879225 5 1 -0.001569999 0.000698905 0.001927036 6 6 -0.004946991 0.012049789 -0.006879324 7 6 0.046338513 0.011456778 -0.011256654 8 1 0.000722445 0.000597395 -0.000527587 9 1 -0.001570520 -0.000697707 0.001926971 10 1 -0.003207912 -0.001285654 0.001259701 11 6 -0.041944951 -0.022129982 0.017464770 12 1 0.002291180 0.001054330 -0.001430969 13 1 0.002319411 0.001031452 -0.000557200 14 6 -0.041930576 0.022156300 0.017464272 15 1 0.002318919 -0.001033443 -0.000557227 16 1 0.002290096 -0.001055605 -0.001431292 ------------------------------------------------------------------- Cartesian Forces: Max 0.046338513 RMS 0.014737669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000034165 at pt 36 Maximum DWI gradient std dev = 0.019257198 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283072 1.392918 0.497203 2 1 0 -0.093533 1.059693 1.516209 3 1 0 -0.223774 2.470306 0.394906 4 6 0 -1.241286 0.684107 -0.291199 5 1 0 -1.845465 1.235445 -1.009069 6 6 0 -1.241779 -0.683272 -0.291197 7 6 0 -0.284095 -1.392772 0.497209 8 1 0 -0.225517 -2.470192 0.394884 9 1 0 -1.846356 -1.234173 -1.009070 10 1 0 -0.094251 -1.059674 1.516194 11 6 0 1.419724 -0.723950 -0.223934 12 1 0 2.054350 -1.233536 0.493977 13 1 0 1.361364 -1.229509 -1.182950 14 6 0 1.420202 0.723037 -0.223873 15 1 0 1.362264 1.228698 -1.182868 16 1 0 2.055201 1.232118 0.494075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088732 0.000000 3 H 1.083857 1.806686 0.000000 4 C 1.429043 2.173735 2.167158 0.000000 5 H 2.175943 3.078503 2.475057 1.088275 0.000000 6 C 2.418937 2.760997 3.384099 1.367379 2.135709 7 C 2.785690 2.662565 3.864903 2.418932 3.407972 8 H 3.864893 3.706059 4.940498 3.384095 4.281012 9 H 3.407979 3.835523 4.281014 2.135708 2.469618 10 H 2.662555 2.119367 3.706052 2.761002 3.835528 11 C 2.810815 2.915377 3.645178 3.011333 3.888075 12 H 3.515936 3.304127 4.349495 3.892951 4.854232 13 H 3.521960 3.826568 4.323300 3.351258 4.048454 14 C 1.967189 2.330797 2.477598 2.662623 3.397598 15 H 2.357274 3.071307 2.558609 2.805374 3.212441 16 H 2.343798 2.385696 2.595510 3.432754 4.180269 6 7 8 9 10 6 C 0.000000 7 C 1.429032 0.000000 8 H 2.167159 1.083852 0.000000 9 H 1.088277 2.175934 2.475065 0.000000 10 H 2.173743 1.088726 1.806689 3.078518 0.000000 11 C 2.662664 1.967326 2.477724 3.397653 2.330853 12 H 3.432747 2.343862 2.595560 4.180270 2.385716 13 H 2.805343 2.357355 2.558719 3.212432 3.071324 14 C 3.011375 2.810913 3.645266 3.888136 2.915383 15 H 3.351380 3.522110 4.323440 4.048602 3.826620 16 H 3.893000 3.516015 4.349553 4.854295 3.304116 11 12 13 14 15 11 C 0.000000 12 H 1.085276 0.000000 13 H 1.085683 1.814478 0.000000 14 C 1.446987 2.178447 2.176172 0.000000 15 H 2.176164 3.058331 2.458207 1.085689 0.000000 16 H 2.178433 2.465654 3.058338 1.085283 1.814473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499333 4.0098301 2.5188599 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4296718200 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.000108 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.915817349393E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0044 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054802513 -0.014375705 -0.014768464 2 1 -0.003531155 0.001502092 0.001238925 3 1 0.000994075 -0.000731531 -0.000696485 4 6 -0.004713049 -0.011497172 -0.007461952 5 1 -0.001958971 0.000916160 0.002454140 6 6 -0.004706084 0.011501290 -0.007462049 7 6 0.054813677 0.014340094 -0.014770073 8 1 0.000995458 0.000731087 -0.000696837 9 1 -0.001959681 -0.000914667 0.002454058 10 1 -0.003532680 -0.001499445 0.001239420 11 6 -0.050519436 -0.024497408 0.021363891 12 1 0.002457594 0.001335267 -0.001643820 13 1 0.002452562 0.001306119 -0.000484807 14 6 -0.050502898 0.024528792 0.021362974 15 1 0.002451861 -0.001308284 -0.000484828 16 1 0.002456214 -0.001336688 -0.001644093 ------------------------------------------------------------------- Cartesian Forces: Max 0.054813677 RMS 0.017433709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000051402 at pt 35 Maximum DWI gradient std dev = 0.016868169 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04510 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265542 1.388263 0.492242 2 1 0 -0.106211 1.065107 1.521057 3 1 0 -0.219605 2.467501 0.392060 4 6 0 -1.242642 0.680738 -0.293506 5 1 0 -1.853228 1.239171 -0.999511 6 6 0 -1.243133 -0.679901 -0.293503 7 6 0 -0.266561 -1.388128 0.492248 8 1 0 -0.221343 -2.467389 0.392037 9 1 0 -1.854122 -1.237893 -0.999512 10 1 0 -0.106935 -1.065079 1.521044 11 6 0 1.403418 -0.731499 -0.216993 12 1 0 2.063507 -1.228629 0.488320 13 1 0 1.370029 -1.224645 -1.184929 14 6 0 1.403900 0.730596 -0.216933 15 1 0 1.370927 1.223826 -1.184848 16 1 0 2.064353 1.227205 0.488417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090081 0.000000 3 H 1.084851 1.803941 0.000000 4 C 1.439692 2.175282 2.170052 0.000000 5 H 2.183644 3.071747 2.472648 1.087707 0.000000 6 C 2.418756 2.762295 3.379904 1.360639 2.133894 7 C 2.776391 2.665056 3.857216 2.418749 3.412559 8 H 3.857207 3.710319 4.934890 3.379900 4.282294 9 H 3.412566 3.835658 4.282297 2.133893 2.477064 10 H 2.665047 2.130186 3.710313 2.762299 3.835663 11 C 2.789593 2.920204 3.638509 3.000316 3.886080 12 H 3.503228 3.321964 4.345485 3.897121 4.862561 13 H 3.509314 3.839871 4.318075 3.354276 4.061300 14 C 1.929376 2.326573 2.454278 2.648119 3.388209 15 H 2.348978 3.086916 2.561866 2.814281 3.229514 16 H 2.335459 2.409143 2.600785 3.441838 4.190647 6 7 8 9 10 6 C 0.000000 7 C 1.439681 0.000000 8 H 2.170054 1.084846 0.000000 9 H 1.087709 2.183636 2.472658 0.000000 10 H 2.175291 1.090075 1.803945 3.071763 0.000000 11 C 2.648159 1.929511 2.454400 3.388265 2.326631 12 H 3.441834 2.335524 2.600833 4.190650 2.409167 13 H 2.814249 2.349058 2.561971 3.229505 3.086936 14 C 3.000358 2.789690 3.638594 3.886141 2.920212 15 H 3.354397 3.509461 4.318212 4.061447 3.839923 16 H 3.897169 3.503305 4.345540 4.862622 3.321954 11 12 13 14 15 11 C 0.000000 12 H 1.086427 0.000000 13 H 1.086834 1.811268 0.000000 14 C 1.462095 2.184268 2.182002 0.000000 15 H 2.181993 3.048556 2.448471 1.086840 0.000000 16 H 2.184253 2.455834 3.048565 1.086434 1.811262 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643209 4.0498842 2.5348240 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5623024203 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.000062 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000106 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.816985546812E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0039 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059490258 -0.016465522 -0.017617342 2 1 -0.003486781 0.001596213 0.000985958 3 1 0.001275018 -0.000848713 -0.000857441 4 6 -0.003830944 -0.009774494 -0.007365718 5 1 -0.002196056 0.001070157 0.002872644 6 6 -0.003825345 0.009778132 -0.007365825 7 6 0.059504411 0.016427606 -0.017619365 8 1 0.001276614 0.000848122 -0.000857872 9 1 -0.002196889 -0.001068472 0.002872588 10 1 -0.003488442 -0.001593638 0.000986462 11 6 -0.055833257 -0.024711848 0.023980423 12 1 0.002288102 0.001557483 -0.001716773 13 1 0.002276512 0.001525164 -0.000279746 14 6 -0.055815317 0.024745859 0.023978775 15 1 0.002275597 -0.001527256 -0.000279796 16 1 0.002286518 -0.001558793 -0.001716971 ------------------------------------------------------------------- Cartesian Forces: Max 0.059504411 RMS 0.018972987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000041841 at pt 35 Maximum DWI gradient std dev = 0.012921681 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.248030 1.383341 0.486809 2 1 0 -0.117618 1.070418 1.524484 3 1 0 -0.214725 2.464461 0.388831 4 6 0 -1.243601 0.678147 -0.295582 5 1 0 -1.861183 1.243144 -0.989223 6 6 0 -1.244091 -0.677310 -0.295579 7 6 0 -0.249045 -1.383217 0.486814 8 1 0 -0.216457 -2.464351 0.388806 9 1 0 -1.862080 -1.241860 -0.989224 10 1 0 -0.118347 -1.070381 1.524472 11 6 0 1.386827 -0.738477 -0.209822 12 1 0 2.071167 -1.223312 0.482882 13 1 0 1.377262 -1.219373 -1.185928 14 6 0 1.387315 0.737584 -0.209763 15 1 0 1.378157 1.218547 -1.185847 16 1 0 2.072008 1.221885 0.482979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091649 0.000000 3 H 1.086062 1.800693 0.000000 4 C 1.449343 2.175857 2.172078 0.000000 5 H 2.191024 3.064078 2.470116 1.087091 0.000000 6 C 2.418791 2.763354 3.376201 1.355457 2.133093 7 C 2.766558 2.667275 3.849079 2.418783 3.416936 8 H 3.849070 3.714044 4.928813 3.376198 4.283645 9 H 3.416944 3.835167 4.283647 2.133092 2.485004 10 H 2.667267 2.140799 3.714039 2.763358 3.835172 11 C 2.767700 2.922888 3.630725 2.988868 3.883794 12 H 3.489031 3.337201 4.339795 3.899904 4.869690 13 H 3.494817 3.850213 4.311023 3.355924 4.073108 14 C 1.891182 2.320175 2.430422 2.632987 3.378740 15 H 2.338679 3.099222 2.563042 2.821032 3.245395 16 H 2.325653 2.429432 2.604229 3.448924 4.199741 6 7 8 9 10 6 C 0.000000 7 C 1.449331 0.000000 8 H 2.172080 1.086056 0.000000 9 H 1.087092 2.191016 2.470127 0.000000 10 H 2.175866 1.091642 1.800699 3.064095 0.000000 11 C 2.633026 1.891315 2.430539 3.378795 2.320235 12 H 3.448922 2.325720 2.604276 4.199747 2.429459 13 H 2.821001 2.338757 2.563142 3.245387 3.099244 14 C 2.988911 2.767795 3.630807 3.883854 2.922897 15 H 3.356045 3.494962 4.311156 4.073254 3.850266 16 H 3.899950 3.489106 4.339847 4.869750 3.337192 11 12 13 14 15 11 C 0.000000 12 H 1.087762 0.000000 13 H 1.088179 1.807332 0.000000 14 C 1.476061 2.189184 2.186934 0.000000 15 H 2.186925 3.037696 2.437921 1.088186 0.000000 16 H 2.189170 2.445197 3.037707 1.087770 1.807324 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807548 4.0928052 2.5515056 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7222397400 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= 0.000015 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.712498442410E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0034 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061428425 -0.017830805 -0.019832923 2 1 -0.003207715 0.001600353 0.000646557 3 1 0.001539135 -0.000936391 -0.001005966 4 6 -0.002639896 -0.007753988 -0.006879673 5 1 -0.002317631 0.001173172 0.003195817 6 6 -0.002635719 0.007756920 -0.006879740 7 6 0.061445601 0.017792613 -0.019835612 8 1 0.001540871 0.000935682 -0.001006435 9 1 -0.002318563 -0.001171400 0.003195786 10 1 -0.003209431 -0.001598030 0.000647003 11 6 -0.058672384 -0.023590419 0.025587177 12 1 0.001932388 0.001708095 -0.001673462 13 1 0.001919376 0.001676857 -0.000034716 14 6 -0.058653465 0.023625278 0.025584604 15 1 0.001918308 -0.001678752 -0.000034798 16 1 0.001930699 -0.001709184 -0.001673618 ------------------------------------------------------------------- Cartesian Forces: Max 0.061445601 RMS 0.019688561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000030367 at pt 35 Maximum DWI gradient std dev = 0.009709121 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.56766 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230585 1.378207 0.480937 2 1 0 -0.127651 1.075574 1.526561 3 1 0 -0.209108 2.461217 0.385186 4 6 0 -1.244183 0.676178 -0.297444 5 1 0 -1.869258 1.247326 -0.978194 6 6 0 -1.244672 -0.675340 -0.297442 7 6 0 -0.231594 -1.378094 0.480942 8 1 0 -0.210834 -2.461109 0.385160 9 1 0 -1.870158 -1.246035 -0.978195 10 1 0 -0.128386 -1.075530 1.526552 11 6 0 1.370016 -0.744896 -0.202446 12 1 0 2.077265 -1.217663 0.477787 13 1 0 1.382988 -1.213755 -1.186008 14 6 0 1.370509 0.744013 -0.202387 15 1 0 1.383880 1.212923 -1.185927 16 1 0 2.078101 1.216231 0.477882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093395 0.000000 3 H 1.087446 1.797047 0.000000 4 C 1.458117 2.175582 2.173414 0.000000 5 H 2.198054 3.055567 2.467475 1.086438 0.000000 6 C 2.418947 2.764131 3.372886 1.351518 2.133114 7 C 2.756302 2.669197 3.840571 2.418937 3.421089 8 H 3.840562 3.717236 4.922326 3.372882 4.285043 9 H 3.421099 3.834059 4.285045 2.133113 2.493361 10 H 2.669191 2.151105 3.717232 2.764136 3.834064 11 C 2.745269 2.923454 3.621892 2.976997 3.881189 12 H 3.473431 3.349704 4.332463 3.901235 4.875561 13 H 3.478591 3.857602 4.302190 3.356102 4.083774 14 C 1.852737 2.311640 2.406080 2.617298 3.369167 15 H 2.326425 3.108245 2.562078 2.825635 3.259945 16 H 2.314363 2.446396 2.605745 3.454035 4.207465 6 7 8 9 10 6 C 0.000000 7 C 1.458105 0.000000 8 H 2.173416 1.087440 0.000000 9 H 1.086440 2.198047 2.467488 0.000000 10 H 2.175592 1.093388 1.797054 3.055585 0.000000 11 C 2.617337 1.852866 2.406191 3.369222 2.311700 12 H 3.454035 2.314429 2.605789 4.207474 2.446427 13 H 2.825604 2.326501 2.562173 3.259937 3.108269 14 C 2.977040 2.745362 3.621970 3.881249 2.923466 15 H 3.356222 3.478732 4.302318 4.083919 3.857655 16 H 3.901280 3.473503 4.332511 4.875619 3.349696 11 12 13 14 15 11 C 0.000000 12 H 1.089232 0.000000 13 H 1.089675 1.802844 0.000000 14 C 1.488909 2.193243 2.191009 0.000000 15 H 2.191000 3.025966 2.426678 1.089682 0.000000 16 H 2.193228 2.433894 3.025978 1.089240 1.802835 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992219 4.1385111 2.5688836 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9092174866 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000029 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000143 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.606157297090E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0029 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061304277 -0.018499860 -0.021386090 2 1 -0.002796970 0.001547079 0.000291616 3 1 0.001765592 -0.000986298 -0.001137276 4 6 -0.001378251 -0.005896542 -0.006209967 5 1 -0.002351191 0.001230976 0.003438128 6 6 -0.001375273 0.005898691 -0.006210001 7 6 0.061324363 0.018462928 -0.021389661 8 1 0.001767418 0.000985485 -0.001137777 9 1 -0.002352163 -0.001229180 0.003438146 10 1 -0.002798660 -0.001545084 0.000291984 11 6 -0.059530266 -0.021711211 0.026349752 12 1 0.001490708 0.001790543 -0.001545171 13 1 0.001476554 0.001767156 0.000202816 14 6 -0.059510544 0.021745463 0.026346117 15 1 0.001475395 -0.001768786 0.000202671 16 1 0.001489013 -0.001791361 -0.001545286 ------------------------------------------------------------------- Cartesian Forces: Max 0.061324363 RMS 0.019780481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000022915 at pt 35 Maximum DWI gradient std dev = 0.007436606 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82895 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213246 1.372921 0.474662 2 1 0 -0.136287 1.080569 1.527397 3 1 0 -0.202759 2.457816 0.381094 4 6 0 -1.244411 0.674685 -0.299115 5 1 0 -1.877424 1.251689 -0.966378 6 6 0 -1.244899 -0.673846 -0.299113 7 6 0 -0.214249 -1.372819 0.474665 8 1 0 -0.204478 -2.457711 0.381066 9 1 0 -1.878328 -1.250393 -0.966379 10 1 0 -0.137027 -1.080519 1.527389 11 6 0 1.353040 -0.750780 -0.194886 12 1 0 2.081821 -1.211743 0.473127 13 1 0 1.387215 -1.207833 -1.185265 14 6 0 1.353539 0.749907 -0.194829 15 1 0 1.388102 1.206996 -1.185184 16 1 0 2.082650 1.210310 0.473222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095283 0.000000 3 H 1.088972 1.793109 0.000000 4 C 1.466140 2.174587 2.174231 0.000000 5 H 2.204718 3.046269 2.464737 1.085762 0.000000 6 C 2.419151 2.764621 3.369873 1.348531 2.133780 7 C 2.745740 2.670849 3.831794 2.419140 3.425025 8 H 3.831786 3.719967 4.915527 3.369868 4.286491 9 H 3.425036 3.832363 4.286493 2.133780 2.502082 10 H 2.670845 2.161088 3.719963 2.764626 3.832369 11 C 2.722435 2.922019 3.612111 2.964720 3.878270 12 H 3.456563 3.359492 4.323591 3.901126 4.880194 13 H 3.460798 3.862172 4.291675 3.354786 4.093291 14 C 1.814160 2.301083 2.381324 2.601130 3.359493 15 H 2.312344 3.114137 2.559027 2.828180 3.273154 16 H 2.301648 2.460041 2.605351 3.457273 4.213828 6 7 8 9 10 6 C 0.000000 7 C 1.466129 0.000000 8 H 2.174234 1.088967 0.000000 9 H 1.085763 2.204711 2.464751 0.000000 10 H 2.174597 1.095276 1.793116 3.046287 0.000000 11 C 2.601167 1.814284 2.381428 3.359546 2.301143 12 H 3.457275 2.301713 2.605393 4.213840 2.460076 13 H 2.828150 2.312417 2.559116 3.273147 3.114163 14 C 2.964764 2.722525 3.612185 3.878330 2.922033 15 H 3.354905 3.460935 4.291798 4.093434 3.862227 16 H 3.901170 3.456631 4.323636 4.880251 3.359484 11 12 13 14 15 11 C 0.000000 12 H 1.090803 0.000000 13 H 1.091290 1.797986 0.000000 14 C 1.500687 2.196504 2.194275 0.000000 15 H 2.194266 3.013559 2.414829 1.091297 0.000000 16 H 2.196491 2.422053 3.013573 1.090810 1.797977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196385 4.1868643 2.5869031 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1221918434 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000071 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000162 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.500911609791E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0024 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059489026 -0.018487335 -0.022251920 2 1 -0.002326310 0.001460835 -0.000035197 3 1 0.001938928 -0.000995310 -0.001248283 4 6 -0.000178847 -0.004357072 -0.005466677 5 1 -0.002316535 0.001248143 0.003608473 6 6 -0.000176694 0.004358477 -0.005466664 7 6 0.059511783 0.018452885 -0.022256522 8 1 0.001940792 0.000994440 -0.001248801 9 1 -0.002317510 -0.001246388 0.003608539 10 1 -0.002327901 -0.001459203 -0.000034956 11 6 -0.058671662 -0.019392961 0.026351977 12 1 0.001029580 0.001811984 -0.001358964 13 1 0.001014902 0.001804182 0.000405525 14 6 -0.058651239 0.019425408 0.026347221 15 1 0.001013720 -0.001805544 0.000405304 16 1 0.001027966 -0.001812541 -0.001359054 ------------------------------------------------------------------- Cartesian Forces: Max 0.059511783 RMS 0.019345790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018878 at pt 35 Maximum DWI gradient std dev = 0.005974264 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.09024 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196048 1.367545 0.468012 2 1 0 -0.143565 1.085437 1.527117 3 1 0 -0.195684 2.454312 0.376505 4 6 0 -1.244305 0.673550 -0.300616 5 1 0 -1.885689 1.256224 -0.953688 6 6 0 -1.244793 -0.672711 -0.300614 7 6 0 -0.197044 -1.367452 0.468014 8 1 0 -0.197397 -2.454211 0.376475 9 1 0 -1.886596 -1.254921 -0.953688 10 1 0 -0.144310 -1.085382 1.527109 11 6 0 1.335949 -0.756151 -0.187163 12 1 0 2.084901 -1.205596 0.468973 13 1 0 1.390004 -1.201621 -1.183804 14 6 0 1.336454 0.755287 -0.187107 15 1 0 1.390887 1.200779 -1.183724 16 1 0 2.085726 1.204160 0.469068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097288 0.000000 3 H 1.090613 1.788978 0.000000 4 C 1.473520 2.172991 2.174675 0.000000 5 H 2.210997 3.036207 2.461898 1.085073 0.000000 6 C 2.419359 2.764848 3.367104 1.346261 2.134957 7 C 2.734997 2.672307 3.822860 2.419347 3.428765 8 H 3.822852 3.722363 4.908524 3.367099 4.288005 9 H 3.428777 3.830121 4.288007 2.134957 2.511144 10 H 2.672305 2.170819 3.722360 2.764853 3.830127 11 C 2.699325 2.918761 3.601486 2.952055 3.875069 12 H 3.438573 3.366684 4.313299 3.899625 4.883657 13 H 3.441609 3.864137 4.279582 3.351995 4.101721 14 C 1.775557 2.288672 2.356224 2.584547 3.349744 15 H 2.296608 3.117131 2.553991 2.828797 3.285109 16 H 2.287616 2.470486 2.603129 3.458767 4.218895 6 7 8 9 10 6 C 0.000000 7 C 1.473510 0.000000 8 H 2.174679 1.090607 0.000000 9 H 1.085074 2.210992 2.461915 0.000000 10 H 2.173000 1.097282 1.788986 3.036224 0.000000 11 C 2.584582 1.775673 2.356320 3.349795 2.288731 12 H 3.458771 2.287679 2.603168 4.218909 2.470524 13 H 2.828767 2.296676 2.554073 3.285103 3.117159 14 C 2.952101 2.699411 3.601555 3.875130 2.918777 15 H 3.352113 3.441740 4.279699 4.101862 3.864192 16 H 3.899668 3.438638 4.313340 4.883713 3.366677 11 12 13 14 15 11 C 0.000000 12 H 1.092449 0.000000 13 H 1.093004 1.792922 0.000000 14 C 1.511438 2.199017 2.196762 0.000000 15 H 2.196754 3.000618 2.402401 1.093011 0.000000 16 H 2.199005 2.409756 3.000633 1.092456 1.792912 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418768 4.2377160 2.6054889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3597752251 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000109 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.399346138434E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0019 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056144296 -0.017790618 -0.022395060 2 1 -0.001845267 0.001360068 -0.000309351 3 1 0.002047547 -0.000960312 -0.001336648 4 6 0.000883033 -0.003152243 -0.004703118 5 1 -0.002227185 0.001227368 0.003709947 6 6 0.000884736 0.003152996 -0.004703060 7 6 0.056169294 0.017759692 -0.022400769 8 1 0.002049402 0.000959428 -0.001337176 9 1 -0.002228112 -0.001225700 0.003710070 10 1 -0.001846700 -0.001358790 -0.000309253 11 6 -0.056199792 -0.016789582 0.025618256 12 1 0.000594154 0.001778812 -0.001135673 13 1 0.000580945 0.001794720 0.000557742 14 6 -0.056178841 0.016819156 0.025612408 15 1 0.000579799 -0.001795841 0.000557438 16 1 0.000592692 -0.001779153 -0.001135753 ------------------------------------------------------------------- Cartesian Forces: Max 0.056199792 RMS 0.018417592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017108 at pt 47 Maximum DWI gradient std dev = 0.005125032 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35154 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179027 1.362148 0.461009 2 1 0 -0.149566 1.090264 1.525840 3 1 0 -0.187882 2.450769 0.371332 4 6 0 -1.243881 0.672679 -0.301967 5 1 0 -1.894108 1.260935 -0.939967 6 6 0 -1.244368 -0.671840 -0.301965 7 6 0 -0.180015 -1.362064 0.461009 8 1 0 -0.189588 -2.450671 0.371300 9 1 0 -1.895019 -1.259626 -0.939967 10 1 0 -0.150316 -1.090204 1.525833 11 6 0 1.318788 -0.761021 -0.179287 12 1 0 2.086603 -1.199231 0.465378 13 1 0 1.391451 -1.195096 -1.181731 14 6 0 1.319300 0.760166 -0.179233 15 1 0 1.392330 1.194250 -1.181653 16 1 0 2.087422 1.197794 0.465472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099388 0.000000 3 H 1.092345 1.784750 0.000000 4 C 1.480342 2.170894 2.174872 0.000000 5 H 2.216863 3.025353 2.458946 1.084382 0.000000 6 C 2.419543 2.764864 3.364548 1.344519 2.136546 7 C 2.724212 2.673706 3.813896 2.419529 3.432342 8 H 3.813889 3.724618 4.901441 3.364542 4.289619 9 H 3.432355 3.827374 4.289622 2.136546 2.520562 10 H 2.673706 2.180468 3.724618 2.764868 3.827380 11 C 2.676056 2.913894 3.590102 2.939017 3.871646 12 H 3.419614 3.371471 4.301701 3.896792 4.886049 13 H 3.421183 3.863747 4.265985 3.347767 4.109189 14 C 1.737031 2.274600 2.330849 2.567609 3.339981 15 H 2.279406 3.117495 2.547091 2.827630 3.295988 16 H 2.272404 2.477914 2.599195 3.458654 4.222774 6 7 8 9 10 6 C 0.000000 7 C 1.480333 0.000000 8 H 2.174876 1.092339 0.000000 9 H 1.084383 2.216859 2.458964 0.000000 10 H 2.170904 1.099382 1.784757 3.025369 0.000000 11 C 2.567639 1.737136 2.330936 3.340029 2.274657 12 H 3.458659 2.272463 2.599229 4.222789 2.477954 13 H 2.827601 2.279469 2.547166 3.295982 3.117523 14 C 2.939064 2.676138 3.590167 3.871708 2.913913 15 H 3.347883 3.421308 4.266096 4.109329 3.863802 16 H 3.896834 3.419673 4.301737 4.886103 3.371464 11 12 13 14 15 11 C 0.000000 12 H 1.094148 0.000000 13 H 1.094803 1.787798 0.000000 14 C 1.521187 2.200799 2.198467 0.000000 15 H 2.198461 2.987219 2.389346 1.094809 0.000000 16 H 2.200789 2.397026 2.987236 1.094155 1.787788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657901 4.2909273 2.6245515 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6204842128 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational lab\exercise1\yfts.chk" B after Tr= -0.000145 0.000000 0.000256 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.303978696238E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0014 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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051296853 -0.016386445 -0.021767400 2 1 -0.001388510 0.001258396 -0.000515843 3 1 0.002081760 -0.000878292 -0.001400430 4 6 0.001758478 -0.002235808 -0.003940545 5 1 -0.002091105 0.001168314 0.003740647 6 6 0.001760075 0.002236045 -0.003940457 7 6 0.051323382 0.016359962 -0.021774165 8 1 0.002083552 0.000877439 -0.001400957 9 1 -0.002091936 -0.001166779 0.003740828 10 1 -0.001389740 -0.001257439 -0.000515903 11 6 -0.052103796 -0.013959426 0.024131161 12 1 0.000215600 0.001695233 -0.000890945 13 1 0.000207408 0.001742666 0.000650525 14 6 -0.052082714 0.013985153 0.024124371 15 1 0.000206347 -0.001743597 0.000650136 16 1 0.000214347 -0.001695422 -0.000891024 ------------------------------------------------------------------- Cartesian Forces: Max 0.052103796 RMS 0.016989308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016817 at pt 47 Maximum DWI gradient std dev = 0.004813935 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61285 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.08246 -2.61285 2 -0.07293 -2.35154 3 -0.06277 -2.09024 4 -0.05225 -1.82895 5 -0.04161 -1.56766 6 -0.03117 -1.30638 7 -0.02128 -1.04510 8 -0.01250 -0.78383 9 -0.00558 -0.52256 10 -0.00132 -0.26128 11 0.00000 0.00000 12 -0.00099 0.26113 13 -0.00331 0.52215 14 -0.00628 0.78329 15 -0.00946 1.04448 16 -0.01264 1.30574 17 -0.01570 1.56700 18 -0.01858 1.82824 19 -0.02124 2.08948 20 -0.02368 2.35043 21 -0.02589 2.61161 -------------------------------------------------------------------------- Total number of points: 20 Total number of gradient calculations: 26 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179027 1.362148 0.461009 2 1 0 -0.149566 1.090264 1.525840 3 1 0 -0.187882 2.450769 0.371332 4 6 0 -1.243881 0.672679 -0.301967 5 1 0 -1.894108 1.260935 -0.939967 6 6 0 -1.244368 -0.671840 -0.301965 7 6 0 -0.180015 -1.362064 0.461009 8 1 0 -0.189588 -2.450671 0.371300 9 1 0 -1.895019 -1.259626 -0.939967 10 1 0 -0.150316 -1.090204 1.525833 11 6 0 1.318788 -0.761021 -0.179287 12 1 0 2.086603 -1.199231 0.465378 13 1 0 1.391451 -1.195096 -1.181731 14 6 0 1.319300 0.760166 -0.179233 15 1 0 1.392330 1.194250 -1.181653 16 1 0 2.087422 1.197794 0.465472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099388 0.000000 3 H 1.092345 1.784750 0.000000 4 C 1.480342 2.170894 2.174872 0.000000 5 H 2.216863 3.025353 2.458946 1.084382 0.000000 6 C 2.419543 2.764864 3.364548 1.344519 2.136546 7 C 2.724212 2.673706 3.813896 2.419529 3.432342 8 H 3.813889 3.724618 4.901441 3.364542 4.289619 9 H 3.432355 3.827374 4.289622 2.136546 2.520562 10 H 2.673706 2.180468 3.724618 2.764868 3.827380 11 C 2.676056 2.913894 3.590102 2.939017 3.871646 12 H 3.419614 3.371471 4.301701 3.896792 4.886049 13 H 3.421183 3.863747 4.265985 3.347767 4.109189 14 C 1.737031 2.274600 2.330849 2.567609 3.339981 15 H 2.279406 3.117495 2.547091 2.827630 3.295988 16 H 2.272404 2.477914 2.599195 3.458654 4.222774 6 7 8 9 10 6 C 0.000000 7 C 1.480333 0.000000 8 H 2.174876 1.092339 0.000000 9 H 1.084383 2.216859 2.458964 0.000000 10 H 2.170904 1.099382 1.784757 3.025369 0.000000 11 C 2.567639 1.737136 2.330936 3.340029 2.274657 12 H 3.458659 2.272463 2.599229 4.222789 2.477954 13 H 2.827601 2.279469 2.547166 3.295982 3.117523 14 C 2.939064 2.676138 3.590167 3.871708 2.913913 15 H 3.347883 3.421308 4.266096 4.109329 3.863802 16 H 3.896834 3.419673 4.301737 4.886103 3.371464 11 12 13 14 15 11 C 0.000000 12 H 1.094148 0.000000 13 H 1.094803 1.787798 0.000000 14 C 1.521187 2.200799 2.198467 0.000000 15 H 2.198461 2.987219 2.389346 1.094809 0.000000 16 H 2.200789 2.397026 2.987236 1.094155 1.787788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657901 4.2909273 2.6245515 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.06001 -0.93568 -0.91625 -0.80260 -0.74891 Alpha occ. eigenvalues -- -0.64407 -0.61434 -0.58446 -0.50026 -0.49146 Alpha occ. eigenvalues -- -0.48820 -0.48208 -0.46554 -0.43182 -0.41662 Alpha occ. eigenvalues -- -0.39095 -0.34498 Alpha virt. eigenvalues -- 0.04779 0.10250 0.13572 0.17068 0.17205 Alpha virt. eigenvalues -- 0.18456 0.20822 0.21383 0.21590 0.23022 Alpha virt. eigenvalues -- 0.23341 0.23416 0.23743 0.23846 0.23989 Alpha virt. eigenvalues -- 0.24167 0.24916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255609 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860164 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.873382 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158930 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862780 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158927 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.255614 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873382 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862780 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860164 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.242523 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.869985 0.000000 0.000000 0.000000 14 C 0.000000 4.242528 0.000000 0.000000 15 H 0.000000 0.000000 0.869984 0.000000 16 H 0.000000 0.000000 0.000000 0.876623 Mulliken charges: 1 1 C -0.255609 2 H 0.139836 3 H 0.126618 4 C -0.158930 5 H 0.137220 6 C -0.158927 7 C -0.255614 8 H 0.126618 9 H 0.137220 10 H 0.139836 11 C -0.242523 12 H 0.123375 13 H 0.130015 14 C -0.242528 15 H 0.130016 16 H 0.123377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010845 4 C -0.021710 6 C -0.021706 7 C 0.010840 11 C 0.010867 14 C 0.010865 APT charges: 1 1 C -0.255609 2 H 0.139836 3 H 0.126618 4 C -0.158930 5 H 0.137220 6 C -0.158927 7 C -0.255614 8 H 0.126618 9 H 0.137220 10 H 0.139836 11 C -0.242523 12 H 0.123375 13 H 0.130015 14 C -0.242528 15 H 0.130016 16 H 0.123377 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010845 4 C -0.021710 6 C -0.021706 7 C 0.010840 11 C 0.010867 14 C 0.010865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6105 Y= -0.0002 Z= 0.0957 Tot= 0.6179 N-N= 1.456204842128D+02 E-N=-2.494807590702D+02 KE=-2.106295626350D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.345 0.005 41.895 1.138 -0.001 22.396 This type of calculation cannot be archived. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:21:40 2017.