Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 1\EX1_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 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=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(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=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ---------- EX1_IRCPM6 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79861 1.61458 0. H -1.32577 1.05691 0.7639 H -0.63331 1.06332 -0.91781 C -0.80102 2.99632 0.00108 H -0.63853 3.54964 -0.916 H -1.32939 3.55081 0.76647 C 1.03433 3.71848 0.76404 H 0.71963 3.34837 1.73481 H 0.9191 4.7887 0.65485 C 1.91583 3.01484 -0.03075 H 2.50115 3.53287 -0.78998 C 1.91809 1.60375 -0.03036 H 2.50532 1.08718 -0.78912 C 1.03854 0.89783 0.76447 H 0.72207 1.26763 1.73478 H 0.92667 -0.1728 0.65602 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 = 200 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 = Analytic at all predictor steps = Update at all corrector steps 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 -0.798611 1.614583 0.000000 2 1 0 -1.325765 1.056905 0.763903 3 1 0 -0.633308 1.063324 -0.917810 4 6 0 -0.801023 2.996321 0.001079 5 1 0 -0.638526 3.549642 -0.916003 6 1 0 -1.329388 3.550813 0.766471 7 6 0 1.034331 3.718482 0.764037 8 1 0 0.719630 3.348366 1.734812 9 1 0 0.919100 4.788698 0.654849 10 6 0 1.915826 3.014840 -0.030751 11 1 0 2.501153 3.532865 -0.789977 12 6 0 1.918089 1.603747 -0.030362 13 1 0 2.505318 1.087181 -0.789117 14 6 0 1.038537 0.897830 0.764474 15 1 0 0.722074 1.267632 1.734781 16 1 0 0.926675 -0.172803 0.656018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083322 1.818707 0.000000 4 C 1.381741 2.149090 2.146849 0.000000 5 H 2.146891 3.083524 2.486324 1.083332 0.000000 6 H 2.148997 2.493912 3.083656 1.082800 1.818794 7 C 2.893064 3.557252 3.558018 2.114745 2.376866 8 H 2.884551 3.221350 3.753433 2.332842 2.985284 9 H 3.668019 4.356328 4.331471 2.568823 2.535554 10 C 3.054478 3.869483 3.330671 2.717099 2.755794 11 H 3.897732 4.815623 3.992470 3.437734 3.142252 12 C 2.716891 3.384152 2.754859 3.055130 3.332739 13 H 3.437558 4.134003 3.141354 3.898861 3.995444 14 C 2.115010 2.369647 2.377506 2.893167 3.559305 15 H 2.332879 2.276105 2.985807 2.883386 3.753060 16 H 2.569381 2.568522 2.537418 3.668410 4.333324 6 7 8 9 10 6 H 0.000000 7 C 2.369660 0.000000 8 H 2.275334 1.085554 0.000000 9 H 2.569147 1.081925 1.811261 0.000000 10 C 3.384412 1.379795 2.158550 2.147110 0.000000 11 H 4.134718 2.144990 3.095549 2.483451 1.089670 12 C 3.869382 2.425737 2.756055 3.407551 1.411095 13 H 4.816047 3.391141 3.830386 4.278125 2.153715 14 C 3.556036 2.820655 2.654879 3.894244 2.425644 15 H 3.218546 2.654527 2.080735 3.688222 2.755882 16 H 4.355151 3.894272 3.688536 4.961507 3.407512 11 12 13 14 15 11 H 0.000000 12 C 2.153712 0.000000 13 H 2.445688 1.089673 0.000000 14 C 3.391014 1.379744 2.144981 0.000000 15 H 3.830249 2.158508 3.095575 1.085540 0.000000 16 H 4.278067 2.147126 2.483564 1.081911 1.811200 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): 4.3989794 3.8659418 2.4554720 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 144.0450536713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860235482 A.U. after 16 cycles NFock= 15 Conv=0.24D-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=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-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= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-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 -- -1.05764 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.27701 0.50614 -0.11957 -0.12817 -0.40898 2 1PX 0.04581 -0.04512 -0.03290 0.05750 0.03643 3 1PY 0.06293 0.14401 0.08501 -0.08292 0.27855 4 1PZ 0.01260 -0.00501 -0.01089 0.06213 0.00343 5 2 H 1S 0.11317 0.21065 -0.07941 -0.01920 -0.28972 6 3 H 1S 0.11893 0.19658 -0.08214 -0.05953 -0.27196 7 4 C 1S 0.27701 0.50628 0.11906 -0.12775 0.40907 8 1PX 0.04603 -0.04457 0.03272 0.05724 -0.03746 9 1PY -0.06278 -0.14406 0.08527 0.08332 0.27837 10 1PZ 0.01249 -0.00520 0.01093 0.06219 -0.00299 11 5 H 1S 0.11892 0.19669 0.08199 -0.05921 0.27201 12 6 H 1S 0.11319 0.21074 0.07916 -0.01892 0.28972 13 7 C 1S 0.34934 -0.08908 0.47066 0.36862 -0.04151 14 1PX 0.04161 -0.11785 0.05607 -0.05864 -0.16476 15 1PY -0.09840 0.03965 0.01117 0.08489 0.02280 16 1PZ -0.05783 0.03543 -0.05758 0.12101 0.05066 17 8 H 1S 0.16151 -0.00768 0.17528 0.23628 0.03387 18 9 H 1S 0.12145 -0.01619 0.22683 0.21649 0.00724 19 10 C 1S 0.42079 -0.30384 0.28799 -0.26971 -0.18300 20 1PX -0.08904 -0.01601 -0.08339 -0.15019 -0.01572 21 1PY -0.06865 0.06949 0.20454 0.20372 -0.12125 22 1PZ 0.05902 -0.01161 0.06468 0.17732 -0.00877 23 11 H 1S 0.13874 -0.12355 0.13526 -0.18310 -0.11897 24 12 C 1S 0.42082 -0.30411 -0.28771 -0.26953 0.18328 25 1PX -0.08929 -0.01570 0.08280 -0.14960 0.01636 26 1PY 0.06838 -0.06935 0.20481 -0.20422 -0.12096 27 1PZ 0.05897 -0.01163 -0.06472 0.17744 0.00864 28 13 H 1S 0.13874 -0.12367 -0.13514 -0.18301 0.11919 29 14 C 1S 0.34936 -0.08956 -0.47050 0.36877 0.04113 30 1PX 0.04135 -0.11776 -0.05602 -0.05830 0.16471 31 1PY 0.09852 -0.03998 0.01105 -0.08502 0.02334 32 1PZ -0.05787 0.03549 0.05755 0.12102 -0.05067 33 15 H 1S 0.16153 -0.00783 -0.17521 0.23630 -0.03406 34 16 H 1S 0.12144 -0.01642 -0.22677 0.21657 -0.00744 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S -0.14374 -0.01032 -0.00298 -0.02070 0.02211 2 1PX 0.03157 0.00545 -0.20037 0.11030 0.11477 3 1PY 0.09378 0.09557 -0.04532 -0.19033 0.56165 4 1PZ 0.04994 0.13619 0.42605 -0.22204 -0.02945 5 2 H 1S -0.07760 0.02106 0.28217 -0.07454 -0.25528 6 3 H 1S -0.12483 -0.11899 -0.24209 0.19868 -0.17001 7 4 C 1S 0.14376 -0.01038 -0.00310 -0.02076 0.02206 8 1PX -0.03208 0.00579 -0.20031 0.10956 0.11670 9 1PY 0.09348 -0.09580 0.04387 0.19105 -0.56123 10 1PZ -0.04945 0.13623 0.42629 -0.22179 -0.03020 11 5 H 1S 0.12455 -0.11918 -0.24217 0.19864 -0.17022 12 6 H 1S 0.07769 0.02121 0.28216 -0.07461 -0.25514 13 7 C 1S -0.23984 -0.06001 -0.00909 -0.00427 0.02884 14 1PX 0.15001 -0.01496 -0.08307 -0.24099 -0.00968 15 1PY -0.11908 -0.34619 0.09854 0.04797 0.04875 16 1PZ -0.25298 0.15552 0.15900 0.30683 0.14779 17 8 H 1S -0.24392 0.14811 0.10479 0.23682 0.10531 18 9 H 1S -0.18746 -0.26309 0.05766 0.03528 0.03368 19 10 C 1S 0.28066 -0.00142 0.02502 -0.01989 -0.01978 20 1PX 0.07020 -0.12983 0.20764 0.18697 0.13995 21 1PY 0.16663 -0.29741 -0.03774 -0.28585 0.05546 22 1PZ -0.11745 0.23181 -0.13211 -0.16017 -0.07063 23 11 H 1S 0.25962 -0.24401 0.13816 0.04730 0.10200 24 12 C 1S -0.28058 -0.00132 0.02508 -0.01992 -0.01976 25 1PX -0.07073 -0.13077 0.20761 0.18603 0.14049 26 1PY 0.16666 0.29706 0.03828 0.28638 -0.05512 27 1PZ 0.11733 0.23154 -0.13229 -0.16021 -0.07096 28 13 H 1S -0.25962 -0.24390 0.13833 0.04722 0.10238 29 14 C 1S 0.23976 -0.06015 -0.00929 -0.00417 0.02868 30 1PX -0.14981 -0.01607 -0.08297 -0.24094 -0.00974 31 1PY -0.11929 0.34627 -0.09884 -0.04846 -0.04931 32 1PZ 0.25309 0.15516 0.15870 0.30686 0.14776 33 15 H 1S 0.24397 0.14798 0.10451 0.23693 0.10512 34 16 H 1S 0.18738 -0.26316 0.05772 0.03528 0.03408 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.02233 0.01003 0.00124 0.00358 0.00032 2 1PX -0.00017 -0.30469 0.11537 -0.16888 -0.15833 3 1PY -0.00314 -0.03454 -0.00198 0.10834 -0.00157 4 1PZ 0.04566 -0.18575 -0.27227 -0.04880 0.37589 5 2 H 1S 0.03483 0.02801 -0.20505 -0.00840 0.28236 6 3 H 1S -0.02473 0.08871 0.20106 -0.03170 -0.27952 7 4 C 1S -0.02234 0.01004 -0.00093 0.00356 -0.00036 8 1PX 0.00037 -0.30142 -0.12302 -0.16809 0.15902 9 1PY -0.00390 0.03382 -0.00169 -0.10887 -0.00035 10 1PZ -0.04526 -0.19357 0.26716 -0.04999 -0.37563 11 5 H 1S 0.02424 0.09471 -0.19839 -0.03085 0.27937 12 6 H 1S -0.03507 0.02186 0.20572 -0.00927 -0.28251 13 7 C 1S -0.05072 -0.00636 -0.05278 0.00565 -0.01051 14 1PX -0.08833 0.31444 -0.10937 0.07343 -0.10637 15 1PY 0.48458 -0.04560 -0.01242 0.32987 -0.05783 16 1PZ -0.11771 0.22226 0.29797 -0.03651 0.23666 17 8 H 1S -0.18664 0.08857 0.20192 -0.15778 0.18484 18 9 H 1S 0.34740 -0.08419 -0.05526 0.26948 -0.06320 19 10 C 1S -0.06370 0.02213 0.06581 0.04707 0.02017 20 1PX 0.14276 0.28107 0.25504 0.04365 0.14672 21 1PY 0.00421 0.18500 0.02882 -0.38691 -0.00446 22 1PZ -0.20151 0.27873 -0.20313 0.19801 -0.13833 23 11 H 1S 0.12701 0.05090 0.27365 -0.22178 0.16238 24 12 C 1S 0.06364 0.02396 -0.06532 0.04684 -0.02040 25 1PX -0.14281 0.28824 -0.24734 0.04109 -0.14752 26 1PY 0.00389 -0.18464 0.02199 0.38717 -0.00632 27 1PZ 0.20114 0.27355 0.21020 0.19894 0.13682 28 13 H 1S -0.12687 0.05812 -0.27157 -0.22317 -0.16142 29 14 C 1S 0.05075 -0.00770 0.05256 0.00581 0.01054 30 1PX 0.08652 0.31123 0.11819 0.07525 0.10572 31 1PY 0.48483 0.04730 -0.01033 -0.32992 -0.05600 32 1PZ 0.11753 0.23033 -0.29151 -0.03810 -0.23664 33 15 H 1S 0.18675 0.09401 -0.19904 -0.15917 -0.18408 34 16 H 1S -0.34730 -0.08582 0.05232 0.26986 0.06195 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32534 0.01731 0.03067 0.09825 1 1 C 1S 0.02615 0.07493 0.04541 -0.07007 -0.05847 2 1PX -0.21396 0.47908 0.21459 -0.48701 -0.34837 3 1PY -0.02380 -0.09916 -0.04190 0.06957 0.05579 4 1PZ -0.10761 0.18703 0.09119 -0.19723 -0.14668 5 2 H 1S 0.05226 0.00979 0.04852 0.04320 -0.00068 6 3 H 1S 0.07581 0.02280 0.04263 0.03124 0.00189 7 4 C 1S -0.02498 0.07531 0.04527 0.07016 0.05848 8 1PX 0.22165 0.47552 0.21344 0.48733 0.34843 9 1PY -0.02160 0.10088 0.04238 0.07101 0.05680 10 1PZ 0.11050 0.18482 0.09053 0.19711 0.14641 11 5 H 1S -0.07561 0.02424 0.04286 -0.03133 -0.00199 12 6 H 1S -0.05195 0.01037 0.04850 -0.04294 0.00086 13 7 C 1S 0.05716 -0.04496 -0.08127 -0.01827 -0.04930 14 1PX -0.46752 0.03889 0.47968 -0.02975 0.34789 15 1PY -0.16049 0.03959 0.14546 0.00650 0.09881 16 1PZ -0.26457 -0.04038 0.28347 -0.02127 0.17983 17 8 H 1S 0.00583 -0.09710 0.01213 -0.07275 0.01735 18 9 H 1S -0.04123 0.00905 0.00709 -0.00186 -0.02127 19 10 C 1S 0.00056 0.00636 -0.00425 0.01675 -0.05362 20 1PX -0.20388 0.34342 -0.22923 0.34334 -0.30379 21 1PY -0.03548 0.02270 -0.04775 0.00984 -0.00344 22 1PZ -0.25176 0.29854 -0.20929 0.29219 -0.29852 23 11 H 1S 0.05369 -0.00704 -0.03357 -0.01102 0.00099 24 12 C 1S -0.00044 0.00635 -0.00423 -0.01675 0.05366 25 1PX 0.20936 0.33999 -0.22867 -0.34376 0.30365 26 1PY -0.03503 -0.02087 0.04690 0.00868 -0.00232 27 1PZ 0.25655 0.29464 -0.20887 -0.29274 0.29863 28 13 H 1S -0.05375 -0.00629 -0.03354 0.01089 -0.00098 29 14 C 1S -0.05788 -0.04400 -0.08129 0.01813 0.04921 30 1PX 0.46849 0.03167 0.47997 0.03077 -0.34803 31 1PY -0.15949 -0.03699 -0.14381 0.00633 0.09752 32 1PZ 0.26426 -0.04462 0.28383 0.02185 -0.18000 33 15 H 1S -0.00741 -0.09701 0.01195 0.07274 -0.01733 34 16 H 1S 0.04138 0.00844 0.00711 0.00184 0.02125 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.01088 0.00311 0.20559 -0.02156 0.01612 2 1PX 0.00020 0.01146 0.06417 0.17364 0.00056 3 1PY 0.02358 -0.00169 0.62709 0.03231 -0.01615 4 1PZ 0.00046 -0.00454 0.03317 -0.39861 -0.04759 5 2 H 1S 0.00910 0.00545 0.15857 0.41514 0.02791 6 3 H 1S 0.00324 -0.00743 0.17266 -0.36290 -0.06316 7 4 C 1S -0.01086 0.00307 -0.20463 -0.02827 0.01627 8 1PX -0.00027 0.01138 -0.07213 0.17085 0.00033 9 1PY 0.02359 0.00203 0.62769 -0.01028 0.01624 10 1PZ -0.00050 -0.00452 -0.01888 -0.39981 -0.04746 11 5 H 1S -0.00333 -0.00751 -0.16065 -0.36851 -0.06318 12 6 H 1S -0.00906 0.00530 -0.17239 0.40961 0.02773 13 7 C 1S -0.03956 -0.14407 0.02958 -0.01804 0.14559 14 1PX -0.13039 -0.22028 0.00125 -0.00917 0.11025 15 1PY 0.22575 0.08905 0.00129 0.03988 -0.40394 16 1PZ 0.02703 0.31194 0.00580 -0.01829 0.07970 17 8 H 1S 0.07514 -0.20586 -0.02020 0.03824 -0.28591 18 9 H 1S -0.24693 0.04562 -0.02617 -0.02863 0.29817 19 10 C 1S 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-0.00757 0.02374 -0.06806 0.03083 -0.04034 4 1PZ 0.00291 0.01453 -0.01947 0.06221 0.02910 5 2 H 1S 0.00300 -0.07153 -0.07813 -0.40768 -0.02317 6 3 H 1S 0.00457 -0.03581 -0.10317 -0.25306 0.01894 7 4 C 1S 0.00706 -0.08893 0.09954 -0.47082 0.02698 8 1PX -0.01920 0.03839 -0.02264 0.13196 0.00498 9 1PY -0.00770 0.02381 0.06773 0.03140 -0.04021 10 1PZ -0.00262 -0.01440 -0.01959 -0.06239 -0.02910 11 5 H 1S -0.00422 0.03603 -0.10373 0.25296 -0.01893 12 6 H 1S -0.00318 0.07154 -0.07833 0.40781 0.02302 13 7 C 1S 0.21323 -0.16699 0.39970 -0.00796 0.18644 14 1PX 0.23182 0.01928 -0.04601 -0.01076 -0.05138 15 1PY -0.03813 0.11563 0.14280 -0.01513 0.36954 16 1PZ -0.34145 -0.15148 0.14474 -0.01109 -0.00792 17 8 H 1S 0.20159 0.31439 -0.32114 -0.00327 -0.02459 18 9 H 1S -0.14881 -0.00117 -0.38455 -0.00031 -0.43400 19 10 C 1S -0.35208 0.34008 -0.00593 -0.07371 0.15143 20 1PX 0.24850 0.13179 0.05846 -0.04253 -0.07816 21 1PY -0.03068 -0.05524 -0.03329 -0.00501 -0.28450 22 1PZ -0.17381 -0.15564 -0.08071 0.07035 0.10169 23 11 H 1S 0.04822 -0.39965 -0.05211 0.11426 0.11021 24 12 C 1S 0.35260 -0.34035 -0.00670 0.07349 -0.15133 25 1PX -0.24869 -0.13170 0.05812 0.04258 0.07912 26 1PY -0.03169 -0.05542 0.03313 -0.00469 -0.28442 27 1PZ 0.17402 0.15577 -0.08030 -0.07038 -0.10155 28 13 H 1S -0.04844 0.39999 -0.05130 -0.11403 -0.11035 29 14 C 1S -0.21357 0.16652 0.39968 0.00865 -0.18679 30 1PX -0.23218 -0.01954 -0.04569 0.01079 0.05025 31 1PY -0.03951 0.11603 -0.14243 -0.01530 0.37000 32 1PZ 0.34128 0.15103 0.14495 0.01126 0.00769 33 15 H 1S -0.20109 -0.31392 -0.32143 0.00274 0.02473 34 16 H 1S 0.14818 0.00179 -0.38422 -0.00033 0.43450 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04532 0.09767 -0.36207 0.06481 2 1PX 0.00373 0.16563 0.04726 0.01046 3 1PY 0.03329 0.01341 0.27280 -0.01620 4 1PZ 0.00759 -0.44961 0.06014 0.00089 5 2 H 1S 0.04098 0.28009 0.32391 -0.05581 6 3 H 1S 0.04589 -0.41591 0.38587 -0.05690 7 4 C 1S -0.04495 -0.11737 -0.35607 -0.06476 8 1PX 0.00383 -0.16248 0.05721 -0.01040 9 1PY -0.03322 -0.00287 -0.27284 -0.01618 10 1PZ 0.00735 0.45229 0.03487 -0.00098 11 5 H 1S 0.04548 0.43637 0.36236 0.05680 12 6 H 1S 0.04079 -0.26189 0.33864 0.05581 13 7 C 1S 0.09247 0.00166 0.10171 0.31158 14 1PX 0.12635 -0.00595 -0.04607 -0.02329 15 1PY 0.14343 0.02416 -0.01197 -0.08956 16 1PZ -0.22878 -0.00895 0.05730 0.17360 17 8 H 1S 0.17196 0.01253 -0.12881 -0.38428 18 9 H 1S -0.19930 -0.02622 -0.06097 -0.10417 19 10 C 1S -0.29820 0.01302 0.01735 0.06277 20 1PX -0.06773 -0.00928 0.03877 0.19782 21 1PY -0.24357 -0.02336 0.01568 0.05229 22 1PZ 0.12832 0.01332 -0.02907 -0.26126 23 11 H 1S 0.39646 0.00971 -0.05172 -0.28370 24 12 C 1S -0.29816 -0.01215 0.01788 -0.06274 25 1PX -0.06844 0.01149 0.03824 -0.19811 26 1PY 0.24331 -0.02406 -0.01432 0.05178 27 1PZ 0.12804 -0.01489 -0.02821 0.26123 28 13 H 1S 0.39624 -0.01242 -0.05099 0.28372 29 14 C 1S 0.09231 0.00423 0.10152 -0.31180 30 1PX 0.12696 0.00331 -0.04632 0.02371 31 1PY -0.14303 0.02460 0.01063 -0.08965 32 1PZ -0.22872 0.01201 0.05659 -0.17364 33 15 H 1S 0.17214 -0.01964 -0.12781 0.38453 34 16 H 1S -0.19908 0.02241 -0.06215 0.10427 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01098 1.02280 3 1PY -0.05839 0.00966 1.02277 4 1PZ -0.00611 -0.03907 0.00802 1.11571 5 2 H 1S 0.55475 -0.38347 -0.39977 0.59460 0.86255 6 3 H 1S 0.55443 0.14551 -0.39572 -0.69536 -0.01058 7 4 C 1S 0.30559 0.07310 0.49442 0.03072 -0.00972 8 1PX 0.07487 0.66168 -0.04969 0.22503 -0.01908 9 1PY -0.49423 0.05388 -0.64641 0.01985 0.01499 10 1PZ 0.02989 0.22476 -0.02039 0.19366 -0.01896 11 5 H 1S -0.00745 -0.01685 -0.01205 0.00261 0.07690 12 6 H 1S -0.00970 -0.01897 -0.01502 -0.01898 -0.02605 13 7 C 1S -0.00427 -0.03245 0.00088 -0.01399 0.00899 14 1PX -0.00869 0.00861 0.02249 0.00301 -0.03443 15 1PY 0.00406 0.00736 0.01022 0.00282 -0.01425 16 1PZ -0.01252 -0.01821 0.01452 -0.00982 -0.02081 17 8 H 1S -0.00851 -0.05386 0.00727 -0.01929 0.00584 18 9 H 1S 0.00903 -0.00546 0.01366 -0.00214 -0.00198 19 10 C 1S 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0.55446 0.14356 0.39735 -0.69478 12 6 H 1S 0.07695 0.55472 -0.38445 0.39742 0.59559 13 7 C 1S 0.00879 0.01372 0.13448 0.01962 0.04801 14 1PX -0.03331 -0.10893 -0.39944 -0.08635 -0.17361 15 1PY -0.01343 -0.04843 -0.14968 -0.01769 -0.05817 16 1PZ -0.01837 -0.06663 -0.22167 -0.05018 -0.09412 17 8 H 1S 0.00252 0.00531 0.02225 -0.00130 0.01235 18 9 H 1S -0.00232 -0.00498 -0.00256 0.00106 -0.00023 19 10 C 1S 0.00161 -0.00181 -0.00221 -0.00069 0.00570 20 1PX -0.00248 0.02103 -0.00768 0.02389 0.00268 21 1PY 0.00098 0.00433 0.00047 0.00602 0.00784 22 1PZ -0.00104 0.02367 -0.01322 0.02094 0.00321 23 11 H 1S 0.00308 0.00422 0.02532 0.00146 0.00860 24 12 C 1S 0.00072 -0.00624 -0.01332 -0.00015 -0.00548 25 1PX 0.02817 0.03931 0.21607 0.02962 0.08624 26 1PY -0.00423 -0.00572 -0.02278 -0.00575 -0.01092 27 1PZ 0.02073 0.02948 0.17249 0.02486 0.06739 28 13 H 1S 0.00670 0.00346 0.00330 0.00007 0.00160 29 14 C 1S 0.00667 -0.00428 -0.03244 -0.00096 -0.01400 30 1PX -0.01387 -0.00868 0.00871 -0.02250 0.00309 31 1PY 0.00269 -0.00410 -0.00739 0.01012 -0.00283 32 1PZ -0.01078 -0.01256 -0.01814 -0.01458 -0.00977 33 15 H 1S 0.00106 -0.00851 -0.05380 -0.00742 -0.01922 34 16 H 1S 0.00618 0.00903 -0.00539 -0.01367 -0.00214 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S -0.01060 0.86256 13 7 C 1S 0.00667 -0.00045 1.12398 14 1PX -0.01395 -0.02485 -0.03123 0.98515 15 1PY -0.00274 -0.00044 0.03045 0.00276 1.08810 16 1PZ -0.01085 -0.01250 0.03544 -0.02430 -0.04797 17 8 H 1S 0.00102 0.00610 0.55218 -0.24615 -0.30664 18 9 H 1S 0.00620 0.00680 0.55287 -0.07399 0.80659 19 10 C 1S 0.00072 0.00802 0.29853 0.33430 -0.25571 20 1PX 0.02831 0.03154 -0.36444 0.19572 0.34470 21 1PY 0.00435 0.00800 0.23834 0.30714 -0.06564 22 1PZ 0.02086 0.03347 0.25173 0.62780 -0.12679 23 11 H 1S 0.00669 0.00014 -0.01270 -0.01418 0.00701 24 12 C 1S 0.00161 0.00203 -0.00276 -0.00244 0.01311 25 1PX -0.00246 -0.00865 -0.00707 0.00223 0.01872 26 1PY -0.00099 0.00210 -0.00750 -0.02568 0.01553 27 1PZ -0.00103 -0.00719 -0.01580 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0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85615 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02274 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S 0.00000 0.86256 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98515 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08810 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99315 22 1PZ 0.00000 1.05073 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00961 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99301 27 1PZ 0.00000 1.05067 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98525 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08815 32 1PZ 0.00000 1.07112 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02280 3 1PY 1.02277 4 1PZ 1.11571 5 2 H 1S 0.86255 6 3 H 1S 0.85615 7 4 C 1S 1.11900 8 1PX 1.02288 9 1PY 1.02274 10 1PZ 1.11573 11 5 H 1S 0.85613 12 6 H 1S 0.86256 13 7 C 1S 1.12398 14 1PX 0.98515 15 1PY 1.08810 16 1PZ 1.07118 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.10056 20 1PX 1.00950 21 1PY 0.99315 22 1PZ 1.05073 23 11 H 1S 0.86250 24 12 C 1S 1.10056 25 1PX 1.00961 26 1PY 0.99301 27 1PZ 1.05067 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98525 31 1PY 1.08815 32 1PZ 1.07112 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280299 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862546 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280361 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862564 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153946 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153849 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862501 0.000000 0.000000 0.000000 14 C 0.000000 4.268481 0.000000 0.000000 15 H 0.000000 0.000000 0.850786 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280299 2 H 0.137454 3 H 0.143848 4 C -0.280361 5 H 0.143871 6 H 0.137436 7 C -0.268411 8 H 0.149203 9 H 0.134656 10 C -0.153946 11 H 0.137504 12 C -0.153849 13 H 0.137499 14 C -0.268481 15 H 0.149214 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001003 4 C 0.000947 7 C 0.015448 10 C -0.016442 12 C -0.016351 14 C 0.015395 APT charges: 1 1 C -0.280299 2 H 0.137454 3 H 0.143848 4 C -0.280361 5 H 0.143871 6 H 0.137436 7 C -0.268411 8 H 0.149203 9 H 0.134656 10 C -0.153946 11 H 0.137504 12 C -0.153849 13 H 0.137499 14 C -0.268481 15 H 0.149214 16 H 0.134662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001003 4 C 0.000947 7 C 0.015448 10 C -0.016442 12 C -0.016351 14 C 0.015395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5313 Y= -0.0007 Z= 0.1477 Tot= 0.5514 N-N= 1.440450536713D+02 E-N=-2.461401922726D+02 KE=-2.102700854318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057643 -1.075187 2 O -0.952673 -0.971439 3 O -0.926216 -0.941257 4 O -0.805965 -0.818324 5 O -0.751837 -0.777570 6 O -0.656501 -0.680206 7 O -0.619257 -0.613082 8 O -0.588251 -0.586493 9 O -0.530483 -0.499585 10 O -0.512349 -0.489808 11 O -0.501750 -0.505156 12 O -0.462273 -0.453815 13 O -0.461044 -0.480576 14 O -0.440222 -0.447710 15 O -0.429250 -0.457714 16 O -0.327541 -0.360851 17 O -0.325339 -0.354733 18 V 0.017308 -0.260080 19 V 0.030670 -0.254565 20 V 0.098254 -0.218331 21 V 0.184948 -0.168038 22 V 0.193657 -0.188132 23 V 0.209706 -0.151726 24 V 0.210100 -0.237042 25 V 0.216295 -0.211597 26 V 0.218226 -0.178898 27 V 0.224917 -0.243689 28 V 0.229019 -0.244548 29 V 0.234961 -0.245853 30 V 0.238253 -0.189013 31 V 0.239728 -0.207078 32 V 0.244458 -0.201763 33 V 0.244620 -0.228582 34 V 0.249277 -0.209646 Total kinetic energy from orbitals=-2.102700854318D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.470 -0.016 60.154 -7.650 -0.010 24.970 Calling FoFJK, ICntrl= 100127 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 -0.000033443 0.000015426 -0.000016903 2 1 0.000029004 0.000001998 0.000014781 3 1 -0.000003274 -0.000002982 -0.000005323 4 6 -0.000015423 -0.000028483 -0.000013639 5 1 0.000003789 -0.000001727 0.000000952 6 1 0.000005178 0.000004524 -0.000001775 7 6 0.000053436 -0.000018931 -0.000014246 8 1 -0.000007426 -0.000005745 -0.000007161 9 1 -0.000004141 -0.000001422 0.000002652 10 6 -0.000018548 0.000060717 0.000037627 11 1 -0.000003727 -0.000001533 -0.000004951 12 6 -0.000007541 -0.000032516 0.000008463 13 1 -0.000005616 0.000000459 -0.000005640 14 6 0.000024840 0.000006786 0.000009991 15 1 -0.000006971 0.000002699 0.000004457 16 1 -0.000010139 0.000000731 -0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060717 RMS 0.000017914 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 -1.465746 -0.700281 -0.243788 2 1 0 -2.019331 -1.248018 0.509252 3 1 0 -1.326638 -1.241624 -1.172344 4 6 0 -1.468172 0.696056 -0.242715 5 1 0 -1.331908 1.239368 -1.170557 6 1 0 -2.022902 1.240547 0.511843 7 6 0 0.333733 1.406004 0.509231 8 1 0 0.049634 1.044698 1.493519 9 1 0 0.230585 2.477912 0.401115 10 6 0 1.234148 0.701412 -0.283281 11 1 0 1.823077 1.227940 -1.033571 12 6 0 1.236392 -0.697996 -0.282895 13 1 0 1.827231 -1.223046 -1.032724 14 6 0 0.337932 -1.404921 0.509660 15 1 0 0.052081 -1.043824 1.493500 16 1 0 0.238139 -2.477205 0.402274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083302 0.000000 3 H 1.083799 1.818689 0.000000 4 C 1.396340 2.156075 2.153798 0.000000 5 H 2.153846 3.079188 2.480998 1.083811 0.000000 6 H 2.155972 2.488570 3.079358 1.083307 1.818775 7 C 2.870818 3.546934 3.548867 2.077573 2.371459 8 H 2.891291 3.241288 3.772031 2.332337 3.007301 9 H 3.659829 4.353892 4.328472 2.544662 2.538805 10 C 3.042323 3.874727 3.335182 2.702630 2.767905 11 H 3.893347 4.824394 4.004835 3.426467 3.157978 12 C 2.702422 3.395549 2.766906 3.042970 3.337288 13 H 3.426281 4.144195 3.157012 3.894452 4.007823 14 C 2.077849 2.362480 2.372044 2.870921 3.550177 15 H 2.332378 2.302431 3.007775 2.890121 3.771683 16 H 2.545207 2.572647 2.540592 3.660205 4.330331 6 7 8 9 10 6 H 0.000000 7 C 2.362438 0.000000 8 H 2.301619 1.086313 0.000000 9 H 2.573235 1.082274 1.811130 0.000000 10 C 3.395771 1.391140 2.162854 2.152090 0.000000 11 H 4.144879 2.151764 3.092711 2.481287 1.089498 12 C 3.874604 2.422617 2.756996 3.400869 1.399410 13 H 4.824781 3.394122 3.832026 4.278115 2.148710 14 C 3.545708 2.810928 2.655510 3.885833 2.422518 15 H 3.238450 2.655140 2.088524 3.691584 2.756824 16 H 4.352700 3.885858 3.691904 4.955124 3.400827 11 12 13 14 15 11 H 0.000000 12 C 2.148708 0.000000 13 H 2.450990 1.089501 0.000000 14 C 3.393991 1.391084 2.151752 0.000000 15 H 3.831896 2.162815 3.092747 1.086298 0.000000 16 H 4.278059 2.152104 2.481401 1.082259 1.811069 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): 4.4147868 3.9044099 2.4734961 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 144.1625976019 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -1.291549 -4.360710 -0.472926 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111558743179 A.U. after 14 cycles NFock= 13 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 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=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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. Calling FoFJK, ICntrl= 100127 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 0.013972081 -0.008120023 0.005641565 2 1 -0.000770005 0.000325185 -0.000468888 3 1 -0.000859584 0.000315737 -0.000228380 4 6 0.013971088 0.008148376 0.005640525 5 1 -0.000856144 -0.000324861 -0.000222857 6 1 -0.000789960 -0.000319149 -0.000483276 7 6 -0.015753592 -0.003711328 -0.003223360 8 1 0.001141523 0.000419848 0.000470285 9 1 -0.000260696 -0.000206125 -0.000170572 10 6 0.002125453 -0.005630872 -0.002570736 11 1 0.000438018 0.000180598 0.000563391 12 6 0.002119017 0.005665212 -0.002602633 13 1 0.000435433 -0.000179729 0.000561759 14 6 -0.015787170 0.003650819 -0.003206772 15 1 0.001142747 -0.000418608 0.000483092 16 1 -0.000268209 0.000204921 -0.000183142 ------------------------------------------------------------------- Cartesian Forces: Max 0.015787170 RMS 0.005054289 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 = 0.000020148 at pt 45 Maximum DWI gradient std dev = 0.028507724 at pt 33 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 0.26130 # OF POINTS ALONG THE PATH = 1 # 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 -1.450299 -0.708926 -0.237519 2 1 0 -2.030949 -1.244692 0.504024 3 1 0 -1.338124 -1.238351 -1.176813 4 6 0 -1.452734 0.704733 -0.236458 5 1 0 -1.343334 1.235994 -1.175047 6 1 0 -2.034685 1.237250 0.506431 7 6 0 0.316453 1.401940 0.505429 8 1 0 0.064348 1.049719 1.502059 9 1 0 0.227633 2.475639 0.398992 10 6 0 1.236437 0.695274 -0.286059 11 1 0 1.829435 1.230734 -1.026256 12 6 0 1.238654 -0.691830 -0.285692 13 1 0 1.833546 -1.225809 -1.025441 14 6 0 0.320628 -1.400914 0.505859 15 1 0 0.066843 -1.048862 1.502118 16 1 0 0.235096 -2.474925 0.400009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083552 0.000000 3 H 1.084042 1.818037 0.000000 4 C 1.413661 2.164002 2.161707 0.000000 5 H 2.161738 3.073418 2.474352 1.084046 0.000000 6 H 2.163924 2.481946 3.073615 1.083571 1.818059 7 C 2.851165 3.537650 3.541003 2.041206 2.367790 8 H 2.900538 3.263536 3.791905 2.333023 3.030373 9 H 3.655414 4.353514 4.327641 2.522606 2.546027 10 C 3.031944 3.881174 3.340765 2.689645 2.781707 11 H 3.891150 4.834466 4.019015 3.416591 3.176260 12 C 2.689440 3.408756 2.780750 3.032554 3.342771 13 H 3.416377 4.156194 3.175305 3.892188 4.021868 14 C 2.041481 2.356762 2.368390 2.851245 3.542245 15 H 2.333156 2.331368 3.030925 2.899458 3.791619 16 H 2.523045 2.580554 2.547647 3.655692 4.329338 6 7 8 9 10 6 H 0.000000 7 C 2.356900 0.000000 8 H 2.330747 1.086687 0.000000 9 H 2.581324 1.082611 1.810156 0.000000 10 C 3.409108 1.404351 2.167208 2.157935 0.000000 11 H 4.156994 2.159742 3.088799 2.479293 1.089154 12 C 3.881180 2.420785 2.758268 3.394675 1.387105 13 H 4.834926 3.398559 3.833582 4.278865 2.143311 14 C 3.536582 2.802857 2.657761 3.879140 2.420711 15 H 3.261000 2.657466 2.098583 3.696599 2.758176 16 H 4.352411 3.879152 3.696862 4.950569 3.394633 11 12 13 14 15 11 H 0.000000 12 C 2.143294 0.000000 13 H 2.456546 1.089155 0.000000 14 C 3.398448 1.404324 2.159737 0.000000 15 H 3.833532 2.167228 3.088868 1.086682 0.000000 16 H 4.278792 2.157949 2.479363 1.082599 1.810140 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): 4.4258335 3.9382419 2.4885895 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 144.2396861969 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000206 -0.000001 0.000164 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107310865968 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 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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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. Calling FoFJK, ICntrl= 100127 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 0.029473827 -0.016198591 0.012070228 2 1 -0.001752440 0.000642831 -0.000951057 3 1 -0.001760688 0.000631297 -0.000539573 4 6 0.029439205 0.016279467 0.012049148 5 1 -0.001762376 -0.000642569 -0.000544341 6 1 -0.001749185 -0.000644061 -0.000957387 7 6 -0.032857010 -0.007905147 -0.007406723 8 1 0.002347041 0.000870078 0.001115487 9 1 -0.000491637 -0.000407667 -0.000357518 10 6 0.004049219 -0.010424058 -0.005148920 11 1 0.001040415 0.000454527 0.001251874 12 6 0.004009538 0.010446829 -0.005160661 13 1 0.001037428 -0.000449431 0.001248862 14 6 -0.032876672 0.007804911 -0.007423503 15 1 0.002350651 -0.000865383 0.001118248 16 1 -0.000497318 0.000406967 -0.000364166 ------------------------------------------------------------------- Cartesian Forces: Max 0.032876672 RMS 0.010497127 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 = 0.000013434 at pt 17 Maximum DWI gradient std dev = 0.010502665 at pt 13 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52257 # OF POINTS ALONG THE PATH = 2 # 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 -1.434687 -0.717425 -0.231085 2 1 0 -2.042326 -1.240823 0.498401 3 1 0 -1.349009 -1.234534 -1.180610 4 6 0 -1.437140 0.713275 -0.230036 5 1 0 -1.354235 1.232109 -1.178874 6 1 0 -2.046035 1.233375 0.500786 7 6 0 0.299080 1.397815 0.501406 8 1 0 0.078834 1.055047 1.509583 9 1 0 0.224596 2.473288 0.396772 10 6 0 1.238549 0.689922 -0.288782 11 1 0 1.836368 1.233813 -1.018231 12 6 0 1.240746 -0.686467 -0.288420 13 1 0 1.840464 -1.228855 -1.017432 14 6 0 0.303245 -1.396842 0.501827 15 1 0 0.081346 -1.054156 1.509660 16 1 0 0.232029 -2.472578 0.397754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.084593 1.816537 0.000000 4 C 1.430702 2.171490 2.169175 0.000000 5 H 2.169207 3.066287 2.466650 1.084599 0.000000 6 H 2.171405 2.474202 3.066515 1.084139 1.816547 7 C 2.831383 3.527691 3.531946 2.004510 2.363102 8 H 2.909008 3.285244 3.810257 2.332651 3.051694 9 H 3.650763 4.352457 4.325773 2.500380 2.552624 10 C 3.021612 3.887361 3.345795 2.676435 2.794416 11 H 3.889310 4.844406 4.033080 3.407062 3.194645 12 C 2.676226 3.421252 2.793424 3.022212 3.347801 13 H 3.406834 4.168208 3.193650 3.890315 4.035903 14 C 2.004788 2.350757 2.363659 2.831458 3.533182 15 H 2.332796 2.359550 3.052213 2.907947 3.810002 16 H 2.500788 2.588444 2.554147 3.651014 4.327435 6 7 8 9 10 6 H 0.000000 7 C 2.350873 0.000000 8 H 2.358928 1.087391 0.000000 9 H 2.589202 1.083115 1.808592 0.000000 10 C 3.421585 1.417079 2.170800 2.162979 0.000000 11 H 4.168989 2.167821 3.083947 2.477163 1.088716 12 C 3.887361 2.419668 2.759661 3.389115 1.376391 13 H 4.844836 3.403253 3.834757 4.279821 2.138911 14 C 3.526635 2.794660 2.660393 3.872354 2.419594 15 H 3.282739 2.660102 2.109204 3.701608 2.759586 16 H 4.351354 3.872361 3.701861 4.945871 3.389073 11 12 13 14 15 11 H 0.000000 12 C 2.138894 0.000000 13 H 2.462672 1.088717 0.000000 14 C 3.403144 1.417050 2.167812 0.000000 15 H 3.834728 2.170828 3.084025 1.087382 0.000000 16 H 4.279749 2.162993 2.477229 1.083103 1.808580 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): 4.4370869 3.9730973 2.5034929 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 144.3261923802 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000157 0.000000 0.000165 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100396359115 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-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. Calling FoFJK, ICntrl= 100127 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 0.041957882 -0.021868938 0.017448189 2 1 -0.002367678 0.000976087 -0.001332574 3 1 -0.002316302 0.000956560 -0.000663584 4 6 0.041909495 0.021986555 0.017415235 5 1 -0.002320984 -0.000971446 -0.000669424 6 1 -0.002359387 -0.000976603 -0.001334754 7 6 -0.046232329 -0.011492276 -0.011322580 8 1 0.003167809 0.001237038 0.001417261 9 1 -0.000732175 -0.000573725 -0.000529704 10 6 0.004997796 -0.012392309 -0.006869632 11 1 0.001584808 0.000717898 0.001896347 12 6 0.004953567 0.012416595 -0.006881484 13 1 0.001582181 -0.000710395 0.001892883 14 6 -0.046258066 0.011351183 -0.011351221 15 1 0.003171616 -0.001228683 0.001420900 16 1 -0.000738233 0.000572459 -0.000535858 ------------------------------------------------------------------- Cartesian Forces: Max 0.046258066 RMS 0.014723910 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006511261 at pt 24 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78385 # OF POINTS ALONG THE PATH = 3 # 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 -1.418722 -0.725473 -0.224399 2 1 0 -2.052766 -1.236413 0.492686 3 1 0 -1.358933 -1.230192 -1.183553 4 6 0 -1.421193 0.721368 -0.223363 5 1 0 -1.364181 1.227702 -1.181843 6 1 0 -2.056433 1.228963 0.495065 7 6 0 0.281613 1.393414 0.496933 8 1 0 0.092585 1.060483 1.515847 9 1 0 0.221078 2.470718 0.394278 10 6 0 1.240302 0.685576 -0.291304 11 1 0 1.843753 1.237227 -1.009447 12 6 0 1.242485 -0.682113 -0.290947 13 1 0 1.847840 -1.232234 -1.008663 14 6 0 0.285769 -1.392494 0.497342 15 1 0 0.095114 -1.059554 1.515938 16 1 0 0.228486 -2.470015 0.395235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085027 0.000000 3 H 1.085491 1.814173 0.000000 4 C 1.446844 2.178192 2.175874 0.000000 5 H 2.175906 3.057787 2.457900 1.085499 0.000000 6 H 2.178101 2.465380 3.058056 1.085044 1.814176 7 C 2.810897 3.516438 3.521183 1.967237 2.356775 8 H 2.915844 3.305317 3.826337 2.330531 3.070450 9 H 3.645180 4.350042 4.322350 2.477652 2.557790 10 C 3.010971 3.892683 3.349969 2.662603 2.805405 11 H 3.887446 4.853675 4.046686 3.397634 3.212578 12 C 2.662392 3.432202 2.804373 3.011563 3.351985 13 H 3.397397 4.179569 3.211539 3.888423 4.049489 14 C 1.967515 2.343742 2.357285 2.810969 3.522418 15 H 2.330683 2.385731 3.070932 2.914797 3.826109 16 H 2.478037 2.595261 2.559225 3.645412 4.323988 6 7 8 9 10 6 H 0.000000 7 C 2.343823 0.000000 8 H 2.385091 1.088467 0.000000 9 H 2.595991 1.083875 1.806430 0.000000 10 C 3.432508 1.428789 2.173385 2.166927 0.000000 11 H 4.180320 2.175743 3.078138 2.474878 1.088210 12 C 3.892671 2.419058 2.761053 3.384250 1.367691 13 H 4.854074 3.407919 3.835442 4.280940 2.135814 14 C 3.515387 2.785911 2.663037 3.865128 2.418982 15 H 3.302824 2.662744 2.120039 3.706320 2.760989 16 H 4.348937 3.865132 3.706569 4.940738 3.384208 11 12 13 14 15 11 H 0.000000 12 C 2.135798 0.000000 13 H 2.469464 1.088211 0.000000 14 C 3.407809 1.428757 2.175730 0.000000 15 H 3.835429 2.173421 3.078226 1.088456 0.000000 16 H 4.280872 2.166941 2.474942 1.083862 1.806422 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): 4.4497589 4.0103677 2.5188564 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 144.4338632130 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916255125327E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 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=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.050522476 -0.024394010 0.021343518 2 1 -0.002528820 0.001269681 -0.001557048 3 1 -0.002450740 0.001244005 -0.000575381 4 6 0.050467372 0.024536657 0.021301320 5 1 -0.002456528 -0.001260732 -0.000581957 6 1 -0.002517077 -0.001269190 -0.001557679 7 6 -0.054776444 -0.014325969 -0.014737841 8 1 0.003500579 0.001460832 0.001366955 9 1 -0.001002628 -0.000722374 -0.000698606 10 6 0.004824087 -0.011833067 -0.007517504 11 1 0.001975258 0.000931156 0.002427550 12 6 0.004783787 0.011856795 -0.007529631 13 1 0.001973275 -0.000921962 0.002423940 14 6 -0.054810329 0.014159023 -0.014773806 15 1 0.003504794 -0.001451079 0.001370717 16 1 -0.001009062 0.000720234 -0.000704547 ------------------------------------------------------------------- Cartesian Forces: Max 0.054810329 RMS 0.017432113 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 = 0.000018834 at pt 45 Maximum DWI gradient std dev = 0.004533956 at pt 35 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04512 # 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 -1.402425 -0.732994 -0.217466 2 1 0 -2.061942 -1.231515 0.487039 3 1 0 -1.367623 -1.225372 -1.185546 4 6 0 -1.404914 0.728936 -0.216443 5 1 0 -1.372893 1.222821 -1.183861 6 1 0 -2.065563 1.224067 0.489417 7 6 0 0.264106 1.388729 0.491986 8 1 0 0.105295 1.065906 1.520730 9 1 0 0.216929 2.467907 0.391446 10 6 0 1.241667 0.682158 -0.293605 11 1 0 1.851458 1.240941 -0.999918 12 6 0 1.243838 -0.678688 -0.293252 13 1 0 1.855539 -1.235912 -0.999147 14 6 0 0.268250 -1.387862 0.492383 15 1 0 0.107839 -1.064942 1.520835 16 1 0 0.224313 -2.467214 0.392382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086191 0.000000 3 H 1.086658 1.810982 0.000000 4 C 1.461932 2.184019 2.181712 0.000000 5 H 2.181744 3.048026 2.448199 1.086667 0.000000 6 H 2.183924 2.455586 3.048339 1.086209 1.810980 7 C 2.789688 3.503741 3.508586 1.929463 2.348564 8 H 2.920717 3.323188 3.839709 2.326382 3.086175 9 H 3.638524 4.346046 4.317177 2.454369 2.561126 10 C 2.999946 3.896842 3.353001 2.648118 2.814391 11 H 3.885410 4.861973 4.059512 3.388206 3.229644 12 C 2.647905 3.441316 2.813322 3.000532 3.355027 13 H 3.387961 4.189919 3.228564 3.886361 4.062298 14 C 1.929739 2.335438 2.349027 2.789757 3.509817 15 H 2.326538 2.409239 3.086620 2.919684 3.839506 16 H 2.454732 2.600553 2.562477 3.638739 4.318793 6 7 8 9 10 6 H 0.000000 7 C 2.335482 0.000000 8 H 2.408578 1.089840 0.000000 9 H 2.601251 1.084878 1.803705 0.000000 10 C 3.441592 1.439451 2.174952 2.169858 0.000000 11 H 4.190638 2.183415 3.071382 2.472453 1.087640 12 C 3.896817 2.418819 2.762321 3.380002 1.360848 13 H 4.862340 3.412459 3.835557 4.282181 2.133921 14 C 3.502694 2.776594 2.665526 3.857432 2.418739 15 H 3.320702 2.665230 2.130849 3.710585 2.762266 16 H 4.344940 3.857434 3.710832 4.935127 3.379960 11 12 13 14 15 11 H 0.000000 12 C 2.133906 0.000000 13 H 2.476857 1.087642 0.000000 14 C 3.412347 1.439417 2.183400 0.000000 15 H 3.835557 2.174993 3.071480 1.089827 0.000000 16 H 4.282115 2.169873 2.472519 1.084864 1.803701 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): 4.4642180 4.0503676 2.5348407 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 144.5664669444 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817499569855E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.055858967 -0.024641057 0.023973420 2 1 -0.002360657 0.001498470 -0.001637077 3 1 -0.002277310 0.001468972 -0.000363632 4 6 0.055802352 0.024798652 0.023922917 5 1 -0.002282994 -0.001486244 -0.000370576 6 1 -0.002347061 -0.001496379 -0.001636998 7 6 -0.059491680 -0.016427612 -0.017578679 8 1 0.003462158 0.001560210 0.001103674 9 1 -0.001282453 -0.000847134 -0.000860706 10 6 0.003935189 -0.010020465 -0.007423825 11 1 0.002219465 0.001089810 0.002844926 12 6 0.003902181 0.010041816 -0.007435808 13 1 0.002218207 -0.001079526 0.002841341 14 6 -0.059534006 0.016246931 -0.017619851 15 1 0.003466755 -0.001550518 0.001107350 16 1 -0.001289114 0.000844074 -0.000866475 ------------------------------------------------------------------- Cartesian Forces: Max 0.059534006 RMS 0.018976068 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 = 0.000014014 at pt 45 Maximum DWI gradient std dev = 0.003306622 at pt 35 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # 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 -1.385846 -0.739957 -0.210299 2 1 0 -2.069655 -1.226200 0.481608 3 1 0 -1.374894 -1.220138 -1.186573 4 6 0 -1.388350 0.735945 -0.209293 5 1 0 -1.380184 1.217530 -1.184913 6 1 0 -2.073226 1.218762 0.483986 7 6 0 0.246612 1.383788 0.486573 8 1 0 0.116747 1.071226 1.524209 9 1 0 0.212066 2.464864 0.388230 10 6 0 1.242639 0.679530 -0.295683 11 1 0 1.859375 1.244913 -0.989646 12 6 0 1.244802 -0.676054 -0.295333 13 1 0 1.863453 -1.239848 -0.988886 14 6 0 0.250743 -1.382974 0.486958 15 1 0 0.119307 -1.070230 1.524326 16 1 0 0.219427 -2.464182 0.389146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087549 0.000000 3 H 1.088027 1.807084 0.000000 4 C 1.475905 2.188957 2.186669 0.000000 5 H 2.186700 3.037183 2.437675 1.088037 0.000000 6 H 2.188859 2.444966 3.037543 1.087567 1.807079 7 C 2.767823 3.489578 3.494156 1.891304 2.338369 8 H 2.923472 3.338493 3.850153 2.320077 3.098636 9 H 3.630763 4.340383 4.310184 2.430541 2.562397 10 C 2.988506 3.899651 3.354684 2.633012 2.821236 11 H 3.883111 4.869113 4.071334 3.378716 3.245554 12 C 2.632798 3.448467 2.820132 2.989086 3.356719 13 H 3.378466 4.199032 3.244435 3.884038 4.074102 14 C 1.891576 2.325693 2.338785 2.767889 3.495381 15 H 2.320235 2.429638 3.099045 2.922453 3.849973 16 H 2.430882 2.604044 2.563668 3.630963 4.311777 6 7 8 9 10 6 H 0.000000 7 C 2.325702 0.000000 8 H 2.428953 1.091443 0.000000 9 H 2.604708 1.086090 1.800489 0.000000 10 C 3.448713 1.449129 2.175562 2.171920 0.000000 11 H 4.199718 2.190779 3.063721 2.469908 1.087017 12 C 3.899613 2.418824 2.763373 3.376266 1.355586 13 H 4.869452 3.416814 3.835061 4.283506 2.133061 14 C 3.488534 2.766765 2.667760 3.849299 2.418741 15 H 3.336014 2.667459 2.141457 3.714325 2.763326 16 H 4.339278 3.849299 3.714569 4.929052 3.376223 11 12 13 14 15 11 H 0.000000 12 C 2.133046 0.000000 13 H 2.484765 1.087018 0.000000 14 C 3.416701 1.449093 2.190761 0.000000 15 H 3.835073 2.175609 3.063830 1.091429 0.000000 16 H 4.283444 2.171937 2.469977 1.086075 1.800489 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): 4.4806456 4.0931963 2.5515129 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 144.7257428982 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713063662066E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.058713640 -0.023533486 0.025591835 2 1 -0.002000032 0.001656780 -0.001603314 3 1 -0.001921086 0.001627919 -0.000106169 4 6 0.058658146 0.023698199 0.025534291 5 1 -0.001925958 -0.001644814 -0.000113249 6 1 -0.001985757 -0.001652899 -0.001603043 7 6 -0.061446870 -0.017812594 -0.019791486 8 1 0.003187214 0.001570283 0.000746300 9 1 -0.001545911 -0.000939414 -0.001009648 10 6 0.002727565 -0.007921908 -0.006929872 11 1 0.002347661 0.001197565 0.003165630 12 6 0.002702142 0.007940044 -0.006941572 13 1 0.002347090 -0.001186665 0.003162175 14 6 -0.061497289 0.017627051 -0.019836349 15 1 0.003192092 -0.001561549 0.000749722 16 1 -0.001552646 0.000935488 -0.001015251 ------------------------------------------------------------------- Cartesian Forces: Max 0.061497289 RMS 0.019694656 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 = 0.000010195 at pt 45 Maximum DWI gradient std dev = 0.002477401 at pt 47 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56765 # 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 -1.369041 -0.746363 -0.202924 2 1 0 -2.075819 -1.220548 0.476518 3 1 0 -1.380661 -1.214554 -1.186684 4 6 0 -1.371561 0.742398 -0.201934 5 1 0 -1.385966 1.211891 -1.185048 6 1 0 -2.079342 1.213124 0.478897 7 6 0 0.229180 1.378637 0.480721 8 1 0 0.126822 1.076390 1.526338 9 1 0 0.206460 2.461618 0.384597 10 6 0 1.243234 0.677536 -0.297552 11 1 0 1.867431 1.249104 -0.978618 12 6 0 1.245391 -0.674056 -0.297205 13 1 0 1.871507 -1.244001 -0.977870 14 6 0 0.233295 -1.377875 0.481093 15 1 0 0.129399 -1.075367 1.526467 16 1 0 0.213799 -2.460951 0.385495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089049 0.000000 3 H 1.089551 1.802642 0.000000 4 C 1.488764 2.193042 2.190771 0.000000 5 H 2.190802 3.025468 2.426451 1.089561 0.000000 6 H 2.192943 2.433676 3.025878 1.089067 1.802633 7 C 2.745415 3.474017 3.477997 1.852886 2.326217 8 H 2.924104 3.351071 3.857645 2.311629 3.107814 9 H 3.621951 4.333081 4.301409 2.406218 2.561528 10 C 2.976647 3.901028 3.354906 2.617347 2.825930 11 H 3.880508 4.875020 4.082035 3.369133 3.260152 12 C 2.617130 3.453655 2.824794 2.977223 3.356948 13 H 3.368878 4.206801 3.258999 3.881411 4.084784 14 C 1.853150 2.314471 2.326587 2.745478 3.479213 15 H 2.311786 2.446723 3.108189 2.923101 3.857485 16 H 2.406538 2.605616 2.562724 3.622138 4.302978 6 7 8 9 10 6 H 0.000000 7 C 2.314448 0.000000 8 H 2.446016 1.093227 0.000000 9 H 2.606247 1.087477 1.796878 0.000000 10 C 3.453874 1.457929 2.175324 2.173287 0.000000 11 H 4.207453 2.197798 3.055218 2.467259 1.086353 12 C 3.900979 2.418967 2.764158 3.372934 1.351594 13 H 4.875331 3.420959 3.833954 4.284894 2.133042 14 C 3.472978 2.756515 2.669699 3.840800 2.418880 15 H 3.348601 2.669395 2.151759 3.717535 2.764117 16 H 4.331980 3.840799 3.717778 4.922575 3.372891 11 12 13 14 15 11 H 0.000000 12 C 2.133027 0.000000 13 H 2.493109 1.086354 0.000000 14 C 3.420845 1.457892 2.197780 0.000000 15 H 3.833976 2.175378 3.055337 1.093212 0.000000 16 H 4.284835 2.173305 2.467332 1.087461 1.796882 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): 4.4990798 4.1388105 2.5688733 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 144.9118690924 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606746861577E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 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=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.059579139 -0.021665088 0.026364160 2 1 -0.001548586 0.001747792 -0.001486043 3 1 -0.001477715 0.001725835 0.000146322 4 6 0.059525811 0.021830642 0.026301105 5 1 -0.001481412 -0.001741772 0.000139260 6 1 -0.001534479 -0.001742230 -0.001485920 7 6 -0.061334379 -0.018498699 -0.021343648 8 1 0.002778890 0.001522328 0.000371465 9 1 -0.001771974 -0.000994013 -0.001140863 10 6 0.001448082 -0.006009166 -0.006248857 11 1 0.002387184 0.001259767 0.003404678 12 6 0.001429100 0.006023892 -0.006260281 13 1 0.002387198 -0.001248620 0.003401413 14 6 -0.061392133 0.018315013 -0.021391004 15 1 0.002783914 -0.001515038 0.000374504 16 1 -0.001778641 0.000989358 -0.001146292 ------------------------------------------------------------------- Cartesian Forces: Max 0.061392133 RMS 0.019788915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0039005053 Current lowest Hessian eigenvalue = 0.0003016792 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007939 at pt 45 Maximum DWI gradient std dev = 0.001968176 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82893 # 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 -1.352067 -0.752233 -0.195362 2 1 0 -2.080438 -1.214624 0.471867 3 1 0 -1.384924 -1.208664 -1.185966 4 6 0 -1.354602 0.748315 -0.194391 5 1 0 -1.390239 1.205949 -1.184355 6 1 0 -2.083914 1.207220 0.474245 7 6 0 0.211850 1.373332 0.474463 8 1 0 0.135490 1.081388 1.527221 9 1 0 0.200115 2.458216 0.380515 10 6 0 1.243474 0.676030 -0.299230 11 1 0 1.875585 1.253483 -0.966796 12 6 0 1.245625 -0.672546 -0.298886 13 1 0 1.879663 -1.248342 -0.966058 14 6 0 0.215948 -1.372623 0.474821 15 1 0 0.138083 -1.080342 1.527359 16 1 0 0.207432 -2.457565 0.381395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090652 0.000000 3 H 1.091194 1.797827 0.000000 4 C 1.500550 2.196329 2.194062 0.000000 5 H 2.194092 3.013074 2.414620 1.091205 0.000000 6 H 2.196231 2.421848 3.013534 1.090671 1.797816 7 C 2.722596 3.457182 3.460263 1.814328 2.312225 8 H 2.922718 3.360919 3.862302 2.301143 3.113841 9 H 3.612185 4.324236 4.290946 2.381475 2.558558 10 C 2.964381 3.900967 3.353632 2.601195 2.828552 11 H 3.877595 4.879694 4.091592 3.359452 3.273408 12 C 2.600976 3.456965 2.827388 2.964953 3.355679 13 H 3.359193 4.213213 3.272226 3.878476 4.094320 14 C 1.814580 2.301817 2.312550 2.722654 3.461464 15 H 2.301298 2.460474 3.114185 2.921732 3.862161 16 H 2.381773 2.605270 2.559681 3.612360 4.292489 6 7 8 9 10 6 H 0.000000 7 C 2.301766 0.000000 8 H 2.459745 1.095153 0.000000 9 H 2.605871 1.089007 1.792976 0.000000 10 C 3.457157 1.465974 2.174365 2.174129 0.000000 11 H 4.213831 2.204451 3.045926 2.464513 1.085661 12 C 3.900908 2.419169 2.764661 3.369918 1.348577 13 H 4.879979 3.424891 3.832260 4.286340 2.133683 14 C 3.456147 2.745958 2.671364 3.832032 2.419078 15 H 3.358461 2.671058 2.161732 3.720281 2.764626 16 H 4.323140 3.832030 3.720522 4.915786 3.369874 11 12 13 14 15 11 H 0.000000 12 C 2.133668 0.000000 13 H 2.501828 1.085662 0.000000 14 C 3.424775 1.465935 2.204433 0.000000 15 H 3.832292 2.174424 3.046055 1.095138 0.000000 16 H 4.286284 2.174149 2.464591 1.088991 1.792982 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): 4.5194581 4.1870884 2.5868764 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 145.1240306172 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501501826715E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 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=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.22D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.058723389 -0.019358960 0.026374481 2 1 -0.001075795 0.001777656 -0.001310838 3 1 -0.001014916 0.001770073 0.000363809 4 6 0.058672560 0.019519899 0.026307646 5 1 -0.001017292 -0.001784648 0.000356816 6 1 -0.001062458 -0.001770706 -0.001311093 7 6 -0.059528567 -0.018498685 -0.022208596 8 1 0.002309704 0.001440743 0.000024917 9 1 -0.001945087 -0.001007774 -0.001251358 10 6 0.000232115 -0.004438776 -0.005493381 11 1 0.002358620 0.001281452 0.003570839 12 6 0.000217981 0.004450261 -0.005504575 13 1 0.002359084 -0.001270356 0.003567803 14 6 -0.059592521 0.018322351 -0.022257354 15 1 0.002314733 -0.001435105 0.000027479 16 1 -0.001951551 0.001002575 -0.001256594 ------------------------------------------------------------------- Cartesian Forces: Max 0.059592521 RMS 0.019356333 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661063 at pt 47 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09021 # OF POINTS ALONG THE PATH = 8 # 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 -1.334976 -0.757587 -0.187633 2 1 0 -2.083573 -1.208471 0.467725 3 1 0 -1.387740 -1.202484 -1.184523 4 6 0 -1.337526 0.753715 -0.186682 5 1 0 -1.393062 1.199721 -1.182938 6 1 0 -2.087004 1.201093 0.470102 7 6 0 0.194660 1.367937 0.467829 8 1 0 0.142783 1.086252 1.526977 9 1 0 0.193044 2.454711 0.375937 10 6 0 1.243378 0.674887 -0.300739 11 1 0 1.883840 1.258034 -0.954092 12 6 0 1.245526 -0.671400 -0.300399 13 1 0 1.887920 -1.252854 -0.953364 14 6 0 0.198738 -1.367278 0.468172 15 1 0 0.145393 -1.085189 1.527123 16 1 0 0.200338 -2.454080 0.376798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092332 0.000000 3 H 1.092935 1.792804 0.000000 4 C 1.511304 2.198866 2.196571 0.000000 5 H 2.196601 3.000147 2.402212 1.092945 0.000000 6 H 2.198770 2.409568 3.000657 1.092350 1.792790 7 C 2.699494 3.439218 3.441122 1.775739 2.296560 8 H 2.919487 3.368149 3.864330 2.288782 3.116942 9 H 3.601571 4.313967 4.278901 2.356390 2.553590 10 C 2.951726 3.899510 3.350878 2.584626 2.829230 11 H 3.874398 4.883193 4.100059 3.349694 3.285400 12 C 2.584403 3.458520 2.828041 2.952295 3.352927 13 H 3.349432 4.218319 3.284192 3.875257 4.102763 14 C 1.775974 2.287829 2.296840 2.699547 3.442306 15 H 2.288932 2.470994 3.117256 2.918518 3.864206 16 H 2.356663 2.603085 2.554644 3.601733 4.280415 6 7 8 9 10 6 H 0.000000 7 C 2.287757 0.000000 8 H 2.470247 1.097192 0.000000 9 H 2.603659 1.090654 1.788882 0.000000 10 C 3.458689 1.473372 2.172804 2.174596 0.000000 11 H 4.218906 2.210716 3.035867 2.461667 1.084952 12 C 3.899444 2.419378 2.764903 3.367154 1.346289 13 H 4.883455 3.428624 3.830015 4.287854 2.134840 14 C 3.438190 2.735218 2.672827 3.823106 2.419284 15 H 3.365706 2.672519 2.171443 3.722687 2.764873 16 H 4.312879 3.823105 3.722925 4.908796 3.367109 11 12 13 14 15 11 H 0.000000 12 C 2.134825 0.000000 13 H 2.510892 1.084952 0.000000 14 C 3.428508 1.473334 2.210700 0.000000 15 H 3.830055 2.172867 3.036005 1.097176 0.000000 16 H 4.287801 2.174617 2.461749 1.090638 1.788890 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): 4.5416632 4.2378829 2.6054506 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 145.3609328828 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399916419255E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 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=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.056252248 -0.016770443 0.025647740 2 1 -0.000628355 0.001752591 -0.001098184 3 1 -0.000579872 0.001767236 0.000529426 4 6 0.056204158 0.016921845 0.025579020 5 1 -0.000580920 -0.001780299 0.000522587 6 1 -0.000616209 -0.001744659 -0.001098951 7 6 -0.056192448 -0.017809936 -0.022352240 8 1 0.001829913 0.001343932 -0.000266753 9 1 -0.002053661 -0.000978414 -0.001339040 10 6 -0.000845839 -0.003216038 -0.004716792 11 1 0.002276452 0.001266028 0.003666898 12 6 -0.000856706 0.003224658 -0.004727787 13 1 0.002277212 -0.001255232 0.003664115 14 6 -0.056260996 0.017645805 -0.022401259 15 1 0.001834809 -0.001339959 -0.000264724 16 1 -0.002059786 0.000972887 -0.001344055 ------------------------------------------------------------------- Cartesian Forces: Max 0.056260996 RMS 0.018430197 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489054 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35150 # OF POINTS ALONG THE PATH = 9 # 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 -1.317813 -0.762437 -0.179752 2 1 0 -2.085315 -1.202105 0.464151 3 1 0 -1.389205 -1.195993 -1.182462 4 6 0 -1.320378 0.758611 -0.178822 5 1 0 -1.394529 1.193183 -1.180902 6 1 0 -2.088703 1.194757 0.466523 7 6 0 0.177645 1.362519 0.460840 8 1 0 0.148781 1.091065 1.525728 9 1 0 0.185245 2.451169 0.370780 10 6 0 1.242963 0.674012 -0.302098 11 1 0 1.892243 1.262761 -0.940352 12 6 0 1.245108 -0.670522 -0.301761 13 1 0 1.896326 -1.257542 -0.939634 14 6 0 0.181701 -1.361909 0.461168 15 1 0 0.151409 -1.089990 1.525881 16 1 0 0.192517 -2.450559 0.371623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094065 0.000000 3 H 1.094758 1.787719 0.000000 4 C 1.521050 2.200670 2.198296 0.000000 5 H 2.198326 2.986769 2.389183 1.094767 0.000000 6 H 2.200579 2.396866 2.987329 1.094083 1.787705 7 C 2.676227 3.420277 3.420737 1.737224 2.279413 8 H 2.914624 3.372946 3.863979 2.274741 3.117384 9 H 3.590199 4.302392 4.265354 2.331033 2.546749 10 C 2.938695 3.896715 3.346680 2.567697 2.828109 11 H 3.870969 4.885607 4.107552 3.339914 3.296297 12 C 2.567470 3.458456 2.826899 2.939261 3.348727 13 H 3.339647 4.222221 3.295067 3.871807 4.110230 14 C 1.737438 2.272644 2.279648 2.676272 3.421899 15 H 2.274883 2.478463 3.117668 2.913674 3.863869 16 H 2.331280 2.599176 2.547736 3.590349 4.266838 6 7 8 9 10 6 H 0.000000 7 C 2.272556 0.000000 8 H 2.477701 1.099321 0.000000 9 H 2.599726 1.092396 1.784690 0.000000 10 C 3.458606 1.480209 2.170741 2.174816 0.000000 11 H 4.222777 2.216559 3.025010 2.458703 1.084231 12 C 3.896643 2.419565 2.764931 3.364607 1.344536 13 H 4.885847 3.432187 3.827255 4.289466 2.136406 14 C 3.419255 2.724431 2.674221 3.814151 2.419468 15 H 3.370521 2.673912 2.181057 3.724945 2.764906 16 H 4.301313 3.814150 3.725181 4.901733 3.364562 11 12 13 14 15 11 H 0.000000 12 C 2.136391 0.000000 13 H 2.520306 1.084231 0.000000 14 C 3.432070 1.480173 2.216546 0.000000 15 H 3.827303 2.170808 3.025157 1.099305 0.000000 16 H 4.289416 2.174839 2.458791 1.092379 1.784698 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): 4.5655525 4.2910540 2.6245080 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 145.6211260854 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304509715244E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 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=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.052156399 -0.013959610 0.024166940 2 1 -0.000238192 0.001677006 -0.000863916 3 1 -0.000205716 0.001721397 0.000634007 4 6 0.052111658 0.014096720 0.024098501 5 1 -0.000205508 -0.001732904 0.000627395 6 1 -0.000227520 -0.001668565 -0.000865254 7 6 -0.051353638 -0.016409666 -0.021726697 8 1 0.001374706 0.001245741 -0.000488322 9 1 -0.002088166 -0.000903708 -0.001402150 10 6 -0.001738820 -0.002288350 -0.003939282 11 1 0.002150320 0.001214529 0.003689868 12 6 -0.001747797 0.002294608 -0.003950083 13 1 0.002151205 -0.001204253 0.003687353 14 6 -0.051424473 0.016262283 -0.021774615 15 1 0.001379349 -0.001243307 -0.000486839 16 1 -0.002093807 0.000898079 -0.001406907 ------------------------------------------------------------------- Cartesian Forces: Max 0.052156399 RMS 0.017004100 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001430978 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61280 # OF POINTS ALONG THE PATH = 10 # 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 -1.300623 -0.766769 -0.171720 2 1 0 -2.085767 -1.195504 0.461198 3 1 0 -1.389437 -1.189118 -1.179881 4 6 0 -1.303202 0.762987 -0.170814 5 1 0 -1.394758 1.186265 -1.178348 6 1 0 -2.089114 1.188191 0.463564 7 6 0 0.160850 1.357165 0.453501 8 1 0 0.153599 1.095981 1.523581 9 1 0 0.176683 2.447669 0.364893 10 6 0 1.242232 0.673330 -0.303324 11 1 0 1.900912 1.267689 -0.925306 12 6 0 1.244374 -0.669839 -0.302990 13 1 0 1.904998 -1.262428 -0.924598 14 6 0 0.164881 -1.356603 0.453812 15 1 0 0.156246 -1.094898 1.523740 16 1 0 0.183933 -2.447081 0.365717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095833 0.000000 3 H 1.096656 1.782710 0.000000 4 C 1.529759 2.201713 2.199174 0.000000 5 H 2.199205 2.972950 2.375389 1.096663 0.000000 6 H 2.201629 2.383699 2.973559 1.095851 1.782696 7 C 2.652904 3.400510 3.399247 1.698901 2.260984 8 H 2.908375 3.375548 3.861521 2.259233 3.115442 9 H 3.578128 4.289600 4.250327 2.305471 2.538141 10 C 2.925289 3.892636 3.341069 2.550457 2.825329 11 H 3.867394 4.887057 4.114256 3.330214 3.306372 12 C 2.550223 3.456898 2.824101 2.925851 3.343110 13 H 3.329942 4.225059 3.305124 3.868210 4.116902 14 C 1.699088 2.256419 2.261174 2.652940 3.400382 15 H 2.259363 2.483091 3.115698 2.907446 3.861424 16 H 2.305688 2.593666 2.539062 3.578265 4.251777 6 7 8 9 10 6 H 0.000000 7 C 2.256322 0.000000 8 H 2.482318 1.101518 0.000000 9 H 2.594197 1.094212 1.780492 0.000000 10 C 3.457031 1.486540 2.168256 2.174899 0.000000 11 H 4.225586 2.221920 3.013243 2.455591 1.083506 12 C 3.892559 2.419720 2.764827 3.362274 1.343170 13 H 4.887275 3.435619 3.824013 4.291233 2.138317 14 C 3.399495 2.713771 2.675761 3.805329 2.419621 15 H 3.373145 2.675453 2.190881 3.727348 2.764807 16 H 4.288533 3.805329 3.727581 4.894755 3.362228 11 12 13 14 15 11 H 0.000000 12 C 2.138302 0.000000 13 H 2.530121 1.083505 0.000000 14 C 3.435503 1.486506 2.221912 0.000000 15 H 3.824069 2.168327 3.013397 1.101503 0.000000 16 H 4.291186 2.174924 2.455684 1.094197 1.780500 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): 4.5909717 4.3464885 2.6439420 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 145.9031636074 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000178 0.000000 0.000293 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217910366393E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0010 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=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.046344165 -0.010938970 0.021885353 2 1 0.000071844 0.001552122 -0.000620134 3 1 0.000083256 0.001632558 0.000672766 4 6 0.046304175 0.011057132 0.021819777 5 1 0.000084589 -0.001642553 0.000666489 6 1 0.000080861 -0.001543695 -0.000622046 7 6 -0.044955556 -0.014255329 -0.020269857 8 1 0.000969378 0.001156840 -0.000630633 9 1 -0.002038964 -0.000781101 -0.001438706 10 6 -0.002405953 -0.001589211 -0.003161347 11 1 0.001985590 0.001124537 0.003630106 12 6 -0.002414190 0.001593723 -0.003171904 13 1 0.001986417 -0.001114994 0.003627861 14 6 -0.045025345 0.014129058 -0.020314905 15 1 0.000973681 -0.001155728 -0.000629674 16 1 -0.002043947 0.000775610 -0.001443144 ------------------------------------------------------------------- Cartesian Forces: Max 0.046344165 RMS 0.015047092 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508500 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87409 # 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 -1.283465 -0.770524 -0.163529 2 1 0 -2.085027 -1.188601 0.458951 3 1 0 -1.388565 -1.181717 -1.176866 4 6 0 -1.286059 0.766785 -0.162648 5 1 0 -1.393878 1.178820 -1.175363 6 1 0 -2.088334 1.181325 0.461306 7 6 0 0.144342 1.352004 0.445785 8 1 0 0.157384 1.101277 1.520613 9 1 0 0.167257 2.444325 0.357987 10 6 0 1.241170 0.672788 -0.304421 11 1 0 1.910079 1.272869 -0.908476 12 6 0 1.243309 -0.669295 -0.304092 13 1 0 1.914169 -1.267564 -0.907778 14 6 0 0.148346 -1.351488 0.446079 15 1 0 0.160050 -1.100192 1.520775 16 1 0 0.174485 -2.443763 0.358791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097621 0.000000 3 H 1.098626 1.777922 0.000000 4 C 1.537312 2.201879 2.199047 0.000000 5 H 2.199077 2.958607 2.360544 1.098631 0.000000 6 H 2.201806 2.369930 2.959266 1.097638 1.777909 7 C 2.629642 3.380079 3.376765 1.660939 2.241480 8 H 2.901038 3.376252 3.857255 2.242494 3.111385 9 H 3.565365 4.275644 4.233738 2.279765 2.527807 10 C 2.911491 3.887299 3.334045 2.532947 2.821008 11 H 3.863822 4.887695 4.120446 3.320794 3.316053 12 C 2.532704 3.453945 2.819764 2.912050 3.336075 13 H 3.320515 4.227027 3.314790 3.864615 4.123054 14 C 1.661091 2.239342 2.241622 2.629667 3.377868 15 H 2.242609 2.485087 3.111611 2.900129 3.857169 16 H 2.279948 2.586669 2.528662 3.565488 4.235150 6 7 8 9 10 6 H 0.000000 7 C 2.239244 0.000000 8 H 2.484309 1.103762 0.000000 9 H 2.587187 1.096083 1.776393 0.000000 10 C 3.454063 1.492373 2.165397 2.174953 0.000000 11 H 4.227528 2.226681 3.000309 2.452278 1.082782 12 C 3.887220 2.419854 2.764726 3.360189 1.342085 13 H 4.887892 3.438976 3.820312 4.293248 2.140544 14 C 3.379070 2.703495 2.677828 3.796882 2.419753 15 H 3.373875 2.677521 2.201471 3.730379 2.764710 16 H 4.274591 3.796883 3.730607 4.888093 3.360142 11 12 13 14 15 11 H 0.000000 12 C 2.140528 0.000000 13 H 2.540436 1.082781 0.000000 14 C 3.438861 1.492343 2.226680 0.000000 15 H 3.820377 2.165471 3.000469 1.103747 0.000000 16 H 4.293204 2.174979 2.452375 1.096069 1.776400 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): 4.6177420 4.4041040 2.6636028 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 146.2055190429 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142955617034E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-08 -V/T= 1.0007 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=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.038672702 -0.007714415 0.018738843 2 1 0.000283835 0.001374339 -0.000376441 3 1 0.000267046 0.001494678 0.000643678 4 6 0.038640025 0.007809082 0.018679317 5 1 0.000269338 -0.001503236 0.000637900 6 1 0.000291103 -0.001366491 -0.000378867 7 6 -0.036903439 -0.011291695 -0.017910611 8 1 0.000633094 0.001085980 -0.000687764 9 1 -0.001893579 -0.000607896 -0.001445737 10 6 -0.002795046 -0.001055681 -0.002368512 11 1 0.001782934 0.000988418 0.003468180 12 6 -0.002803463 0.001059191 -0.002378733 13 1 0.001783500 -0.000979833 0.003466190 14 6 -0.036967377 0.011190666 -0.017950423 15 1 0.000637016 -0.001085895 -0.000687258 16 1 -0.001897688 0.000602789 -0.001449762 ------------------------------------------------------------------- Cartesian Forces: Max 0.038672702 RMS 0.012517305 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001812356 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13537 # 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 -1.266450 -0.773550 -0.155141 2 1 0 -2.083173 -1.181264 0.457582 3 1 0 -1.386754 -1.173525 -1.173488 4 6 0 -1.269058 0.769852 -0.154288 5 1 0 -1.392052 1.170582 -1.172017 6 1 0 -2.086442 1.174030 0.459921 7 6 0 0.128257 1.347278 0.437604 8 1 0 0.160337 1.107523 1.516848 9 1 0 0.156739 2.441346 0.349454 10 6 0 1.239738 0.672348 -0.305374 11 1 0 1.920219 1.278376 -0.888962 12 6 0 1.241872 -0.668854 -0.305051 13 1 0 1.924312 -1.273022 -0.888274 14 6 0 0.132232 -1.346805 0.437880 15 1 0 0.163025 -1.106439 1.517013 16 1 0 0.163946 -2.440812 0.350236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099408 0.000000 3 H 1.100674 1.773542 0.000000 4 C 1.543404 2.200914 2.197575 0.000000 5 H 2.197604 2.943540 2.344114 1.100675 0.000000 6 H 2.200854 2.355298 2.944250 1.099423 1.773532 7 C 2.606619 3.359218 3.353404 1.623652 2.221135 8 H 2.893044 3.375490 3.851568 2.224834 3.105461 9 H 3.551850 4.260541 4.215331 2.254007 2.515645 10 C 2.897269 3.880686 3.325557 2.515232 2.815249 11 H 3.860537 4.887756 4.126602 3.312073 3.326090 12 C 2.514978 3.449653 2.813992 2.897822 3.327568 13 H 3.311785 4.228438 3.324816 3.861305 4.129162 14 C 1.623763 2.221669 2.221227 2.606628 3.354467 15 H 2.224930 2.484632 3.105658 2.892158 3.851490 16 H 2.254152 2.578280 2.516430 3.551958 4.216699 6 7 8 9 10 6 H 0.000000 7 C 2.221577 0.000000 8 H 2.483855 1.106020 0.000000 9 H 2.578790 1.097983 1.772542 0.000000 10 C 3.449759 1.497644 2.162170 2.175096 0.000000 11 H 4.228913 2.230617 2.985682 2.448680 1.082080 12 C 3.880603 2.420012 2.764878 3.358457 1.341203 13 H 4.887928 3.442344 3.816178 4.295674 2.143100 14 C 3.358215 2.694085 2.681173 3.789262 2.419912 15 H 3.373142 2.680869 2.213963 3.734971 2.764868 16 H 4.259503 3.789265 3.735194 4.882163 3.358410 11 12 13 14 15 11 H 0.000000 12 C 2.143084 0.000000 13 H 2.551401 1.082078 0.000000 14 C 3.442234 1.497620 2.230623 0.000000 15 H 3.816253 2.162247 2.985848 1.106008 0.000000 16 H 4.295633 2.175123 2.448781 1.097970 1.772547 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): 4.6455729 4.4638095 2.6832019 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 146.5258400120 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826866898262E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0004 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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.029004358 -0.004346825 0.014669394 2 1 0.000381912 0.001132683 -0.000141927 3 1 0.000325152 0.001291949 0.000547932 4 6 0.028982923 0.004413787 0.014619872 5 1 0.000328199 -0.001299123 0.000542903 6 1 0.000387394 -0.001126011 -0.000144729 7 6 -0.027140529 -0.007475379 -0.014588278 8 1 0.000381486 0.001041030 -0.000656157 9 1 -0.001632484 -0.000382836 -0.001417727 10 6 -0.002818638 -0.000632822 -0.001528483 11 1 0.001535159 0.000789350 0.003167046 12 6 -0.002827847 0.000636252 -0.001538211 13 1 0.001535219 -0.000781983 0.003165279 14 6 -0.027191913 0.007403161 -0.014619748 15 1 0.000385051 -0.001041602 -0.000655968 16 1 -0.001635439 0.000378370 -0.001421200 ------------------------------------------------------------------- Cartesian Forces: Max 0.029004358 RMS 0.009386720 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002622911 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39660 # 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 -1.249914 -0.775485 -0.146469 2 1 0 -2.080258 -1.173281 0.457549 3 1 0 -1.384344 -1.164046 -1.169769 4 6 0 -1.252532 0.771823 -0.145645 5 1 0 -1.389616 1.161050 -1.168337 6 1 0 -2.083488 1.166094 0.459863 7 6 0 0.112950 1.343588 0.428704 8 1 0 0.162810 1.116155 1.512198 9 1 0 0.144669 2.439232 0.337762 10 6 0 1.237862 0.671989 -0.306077 11 1 0 1.932439 1.284261 -0.864861 12 6 0 1.239989 -0.668492 -0.305759 13 1 0 1.936530 -1.278849 -0.864187 14 6 0 0.116895 -1.343155 0.428962 15 1 0 0.165526 -1.115077 1.512365 16 1 0 0.151857 -2.438731 0.338518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101159 0.000000 3 H 1.102812 1.769899 0.000000 4 C 1.547310 2.198273 2.194036 0.000000 5 H 2.194060 2.927387 2.325103 1.102809 0.000000 6 H 2.198229 2.339378 2.928149 1.101171 1.769893 7 C 2.584316 3.338506 3.329450 1.587870 2.200355 8 H 2.885353 3.374190 3.845250 2.206853 3.097952 9 H 3.537477 4.244396 4.194537 2.228476 2.501222 10 C 2.882652 3.872734 3.315563 2.497552 2.808258 11 H 3.858239 4.887742 4.133791 3.305133 3.338162 12 C 2.497286 3.444052 2.806993 2.883193 3.317542 13 H 3.304833 4.229979 3.336880 3.858974 4.136286 14 C 1.587935 2.203896 2.200395 2.584306 3.330463 15 H 2.206925 2.481848 3.098118 2.884489 3.845176 16 H 2.228578 2.568632 2.501932 3.537567 4.195852 6 7 8 9 10 6 H 0.000000 7 C 2.203818 0.000000 8 H 2.481080 1.108228 0.000000 9 H 2.569138 1.099869 1.769226 0.000000 10 C 3.444150 1.502124 2.158504 2.175488 0.000000 11 H 4.230429 2.233243 2.968207 2.444665 1.081460 12 C 3.872645 2.420355 2.765908 3.357349 1.340483 13 H 4.887883 3.445895 3.811736 4.298788 2.146019 14 C 3.337510 2.686746 2.687697 3.783588 2.420259 15 H 3.371878 2.687400 2.231233 3.743425 2.765906 16 H 4.243378 3.783594 3.743642 4.877968 3.357304 11 12 13 14 15 11 H 0.000000 12 C 2.146002 0.000000 13 H 2.563114 1.081456 0.000000 14 C 3.445794 1.502107 2.233258 0.000000 15 H 3.811824 2.158583 2.968379 1.108218 0.000000 16 H 4.298751 2.175516 2.444767 1.099858 1.769227 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): 4.6736145 4.5251733 2.7018949 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 146.8568885052 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000333 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400813832036E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0002 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=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.017399759 -0.001113042 0.009705990 2 1 0.000351343 0.000804788 0.000070838 3 1 0.000230299 0.000990833 0.000395258 4 6 0.017394185 0.001149191 0.009671042 5 1 0.000233818 -0.000996567 0.000391384 6 1 0.000355048 -0.000799903 0.000067898 7 6 -0.015879878 -0.002872561 -0.010329364 8 1 0.000226552 0.001028535 -0.000538483 9 1 -0.001221997 -0.000113797 -0.001342368 10 6 -0.002302075 -0.000273280 -0.000577408 11 1 0.001214826 0.000491969 0.002652768 12 6 -0.002312244 0.000277859 -0.000586348 13 1 0.001214108 -0.000486205 0.002651135 14 6 -0.015910201 0.002831217 -0.010348849 15 1 0.000229889 -0.001029325 -0.000538431 16 1 -0.001223433 0.000110289 -0.001345061 ------------------------------------------------------------------- Cartesian Forces: Max 0.017399759 RMS 0.005725139 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 = 0.000008740 at pt 19 Maximum DWI gradient std dev = 0.005005884 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26095 NET REACTION COORDINATE UP TO THIS POINT = 3.65755 # 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 -1.235539 -0.775464 -0.137399 2 1 0 -2.076411 -1.164679 0.460490 3 1 0 -1.382994 -1.152613 -1.165518 4 6 0 -1.238154 0.771828 -0.136609 5 1 0 -1.388213 1.149543 -1.164137 6 1 0 -2.079596 1.157547 0.462760 7 6 0 0.099873 1.343123 0.418297 8 1 0 0.165734 1.132221 1.506228 9 1 0 0.130503 2.439736 0.317837 10 6 0 1.235626 0.671721 -0.305893 11 1 0 1.949789 1.289894 -0.831980 12 6 0 1.237739 -0.668217 -0.305587 13 1 0 1.953863 -1.284403 -0.831329 14 6 0 0.103797 -1.342724 0.418538 15 1 0 0.168501 -1.131152 1.506399 16 1 0 0.137684 -2.439279 0.318560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102735 0.000000 3 H 1.104995 1.767732 0.000000 4 C 1.547295 2.193003 2.187031 0.000000 5 H 2.187042 2.910095 2.302162 1.104988 0.000000 6 H 2.192978 2.322229 2.910907 1.102745 1.767730 7 C 2.565255 3.320702 3.306972 1.557118 2.180819 8 H 2.881724 3.375875 3.841517 2.190821 3.089644 9 H 3.522900 4.228786 4.170850 2.204918 2.483414 10 C 2.868691 3.863845 3.305196 2.481586 2.801682 11 H 3.859334 4.889344 4.145423 3.303772 3.357421 12 C 2.481309 3.437577 2.800422 2.869204 3.307110 13 H 3.303459 4.233939 3.356139 3.860013 4.147809 14 C 1.557135 2.187868 2.180808 2.565220 3.307922 15 H 2.190870 2.476829 3.089780 2.880883 3.841443 16 H 2.204976 2.558704 2.484041 3.522970 4.172097 6 7 8 9 10 6 H 0.000000 7 C 2.187807 0.000000 8 H 2.476080 1.110140 0.000000 9 H 2.559210 1.101632 1.767232 0.000000 10 C 3.437666 1.505047 2.154185 2.176284 0.000000 11 H 4.234360 2.233431 2.945323 2.440085 1.081172 12 C 3.863739 2.421618 2.770098 3.357678 1.339939 13 H 4.889435 3.450034 3.808103 4.302840 2.149039 14 C 3.319716 2.685850 2.704119 3.783895 2.421534 15 H 3.373613 2.703832 2.263375 3.763690 2.770110 16 H 4.227798 3.783905 3.763901 4.879020 3.357638 11 12 13 14 15 11 H 0.000000 12 C 2.149023 0.000000 13 H 2.574300 1.081168 0.000000 14 C 3.449951 1.505039 2.233454 0.000000 15 H 3.808210 2.154268 2.945500 1.110130 0.000000 16 H 4.302812 2.176313 2.440182 1.101624 1.767231 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): 4.6972200 4.5840995 2.7155672 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 147.1557305185 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000473 0.000000 0.000620 Rot= 1.000000 -0.000001 0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165751635717E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0001 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=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.005278123 0.000926786 0.004441235 2 1 0.000193568 0.000370826 0.000236355 3 1 -0.000046523 0.000539500 0.000230016 4 6 0.005288515 -0.000920101 0.004423761 5 1 -0.000043074 -0.000543515 0.000227826 6 1 0.000195540 -0.000368187 0.000233697 7 6 -0.004791955 0.001766227 -0.005701423 8 1 0.000156732 0.001035603 -0.000375171 9 1 -0.000625245 0.000130650 -0.001186788 10 6 -0.000900685 0.000049055 0.000586324 11 1 0.000733665 0.000040625 0.001788915 12 6 -0.000910738 -0.000041790 0.000578689 13 1 0.000731988 -0.000037195 0.001787211 14 6 -0.004795072 -0.001779635 -0.005707181 15 1 0.000160078 -0.001036123 -0.000375124 16 1 -0.000624916 -0.000132727 -0.001188341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707181 RMS 0.002194743 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 = 0.000006319 at pt 33 Maximum DWI gradient std dev = 0.014443028 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25794 NET REACTION COORDINATE UP TO THIS POINT = 3.91549 # 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 -1.230756 -0.773721 -0.129412 2 1 0 -2.072987 -1.159045 0.470548 3 1 0 -1.390506 -1.143134 -1.159992 4 6 0 -1.233341 0.770081 -0.128656 5 1 0 -1.395627 1.139958 -1.158665 6 1 0 -2.076125 1.151969 0.472736 7 6 0 0.094321 1.351171 0.405935 8 1 0 0.169846 1.165870 1.498614 9 1 0 0.119397 2.446704 0.281087 10 6 0 1.235390 0.671603 -0.302136 11 1 0 1.972620 1.290247 -0.795359 12 6 0 1.237477 -0.668077 -0.301851 13 1 0 1.976640 -1.284653 -0.794758 14 6 0 0.098257 -1.350791 0.406168 15 1 0 0.172724 -1.164807 1.498794 16 1 0 0.126611 -2.446290 0.281779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103530 0.000000 3 H 1.106382 1.767680 0.000000 4 C 1.543804 2.187596 2.179162 0.000000 5 H 2.179154 2.898028 2.283098 1.106374 0.000000 6 H 2.187581 2.311017 2.898857 1.103538 1.767680 7 C 2.560780 3.317014 3.298241 1.544713 2.170836 8 H 2.893815 3.390051 3.851543 2.184855 3.084235 9 H 3.516043 4.224200 4.152523 2.192910 2.464907 10 C 2.863681 3.859231 3.305226 2.476777 2.806287 11 H 3.868471 4.895762 4.167124 3.315607 3.391116 12 C 2.476504 3.434650 2.805064 2.864130 3.307017 13 H 3.315287 4.244556 3.389852 3.869057 4.169335 14 C 1.544711 2.180645 2.170805 2.560721 3.299125 15 H 2.184894 2.469927 3.084364 2.892992 3.851461 16 H 2.192946 2.555556 2.465475 3.516102 4.153705 6 7 8 9 10 6 H 0.000000 7 C 2.180591 0.000000 8 H 2.469211 1.110850 0.000000 9 H 2.556048 1.102908 1.767895 0.000000 10 C 3.434721 1.505064 2.149973 2.176367 0.000000 11 H 4.244941 2.230432 2.920235 2.435275 1.081433 12 C 3.859082 2.425929 2.782961 3.360324 1.339682 13 H 4.895771 3.454325 3.811709 4.304628 2.149202 14 C 3.316049 2.701966 2.744476 3.799613 2.425870 15 H 3.387856 2.744200 2.330678 3.811648 2.782985 16 H 4.223267 3.799628 3.811858 4.892999 3.360299 11 12 13 14 15 11 H 0.000000 12 C 2.149190 0.000000 13 H 2.574904 1.081428 0.000000 14 C 3.454271 1.505062 2.230453 0.000000 15 H 3.811830 2.150060 2.920421 1.110841 0.000000 16 H 4.304612 2.176394 2.435352 1.102903 1.767895 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): 4.6963163 4.6135013 2.7083943 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 147.2166110177 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000491 0.000000 0.000346 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.588843707021E-03 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0000 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=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000132825 0.000306041 0.001850242 2 1 0.000075614 0.000071178 0.000305550 3 1 -0.000303164 0.000148768 0.000178643 4 6 -0.000123019 -0.000310722 0.001841505 5 1 -0.000300638 -0.000151307 0.000177533 6 1 0.000076395 -0.000069933 0.000303457 7 6 -0.000444799 0.003135455 -0.003417604 8 1 0.000067274 0.000932633 -0.000336978 9 1 -0.000155617 0.000055141 -0.000940367 10 6 0.000624153 0.000151343 0.001533325 11 1 0.000260984 -0.000239502 0.000838121 12 6 0.000617220 -0.000142982 0.001527083 13 1 0.000259460 0.000240595 0.000836323 14 6 -0.000436599 -0.003138106 -0.003418874 15 1 0.000070520 -0.000932818 -0.000337048 16 1 -0.000154960 -0.000055786 -0.000940912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003418874 RMS 0.001135794 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 = 0.000000294 at pt 82 Maximum DWI gradient std dev = 0.029677292 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16582 # 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 -1.232579 -0.773225 -0.123257 2 1 0 -2.069985 -1.156867 0.485179 3 1 0 -1.406316 -1.139244 -1.153234 4 6 0 -1.235133 0.769568 -0.122532 5 1 0 -1.411337 1.135960 -1.151948 6 1 0 -2.073089 1.149840 0.487273 7 6 0 0.093083 1.361965 0.393497 8 1 0 0.171931 1.204238 1.490247 9 1 0 0.114992 2.454662 0.240422 10 6 0 1.238211 0.671500 -0.295520 11 1 0 1.990223 1.286345 -0.771212 12 6 0 1.240277 -0.667947 -0.295259 13 1 0 1.994186 -1.280673 -0.770671 14 6 0 0.097050 -1.361593 0.393723 15 1 0 0.174944 -1.203174 1.490432 16 1 0 0.122252 -2.454277 0.241097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103913 0.000000 3 H 1.106800 1.767813 0.000000 4 C 1.542795 2.185736 2.176054 0.000000 5 H 2.176040 2.893278 2.275210 1.106792 0.000000 6 H 2.185723 2.306710 2.894090 1.103920 1.767811 7 C 2.565824 3.321412 3.301003 1.543171 2.168584 8 H 2.913143 3.407516 3.869207 2.183992 3.081005 9 H 3.516741 4.228140 4.144010 2.189547 2.450989 10 C 2.867352 3.859608 3.317829 2.481325 2.822994 11 H 3.879191 4.902355 4.191169 3.330280 3.426103 12 C 2.481065 3.435980 2.821824 2.867741 3.319496 13 H 3.329964 4.255581 3.424875 3.879700 4.193218 14 C 1.543165 2.178605 2.168554 2.565751 3.301833 15 H 2.184026 2.460159 3.081142 2.912332 3.869110 16 H 2.189579 2.559053 2.451528 3.516802 4.145151 6 7 8 9 10 6 H 0.000000 7 C 2.178553 0.000000 8 H 2.459478 1.110835 0.000000 9 H 2.559531 1.103585 1.768860 0.000000 10 C 3.436027 1.504262 2.147027 2.174517 0.000000 11 H 4.255928 2.227421 2.902950 2.429992 1.081591 12 C 3.859417 2.431251 2.799012 3.362129 1.339448 13 H 4.902300 3.457313 3.821929 4.301908 2.146682 14 C 3.320474 2.723561 2.791318 3.819375 2.431207 15 H 3.405386 2.791040 2.407414 3.865991 2.799029 16 H 4.227267 3.819395 3.866209 4.908945 3.362113 11 12 13 14 15 11 H 0.000000 12 C 2.146673 0.000000 13 H 2.567020 1.081586 0.000000 14 C 3.457274 1.504263 2.227439 0.000000 15 H 3.822037 2.147113 2.903142 1.110826 0.000000 16 H 4.301899 2.174542 2.430054 1.103580 1.768862 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): 4.6809682 4.6165010 2.6887415 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 147.1096405322 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000105 0.000000 -0.000151 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137249059463E-03 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0000 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=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000519098 -0.000003890 0.001326200 2 1 0.000087109 0.000043147 0.000276677 3 1 -0.000316650 0.000063858 0.000181218 4 6 -0.000512989 -0.000000114 0.001319509 5 1 -0.000314783 -0.000065787 0.000180186 6 1 0.000087409 -0.000042077 0.000275004 7 6 -0.000196266 0.002407768 -0.002750257 8 1 0.000012423 0.000741846 -0.000326773 9 1 -0.000065795 -0.000061890 -0.000736870 10 6 0.000773649 0.000066540 0.001580794 11 1 0.000217888 -0.000129188 0.000458076 12 6 0.000769651 -0.000060602 0.001575371 13 1 0.000217059 0.000130020 0.000456741 14 6 -0.000189138 -0.002409196 -0.002751935 15 1 0.000015181 -0.000741938 -0.000326769 16 1 -0.000065649 0.000061502 -0.000737170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751935 RMS 0.000917802 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025168501 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42645 # 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 -1.235346 -0.773038 -0.117211 2 1 0 -2.066309 -1.154798 0.501843 3 1 0 -1.425012 -1.136725 -1.145440 4 6 0 -1.237874 0.769365 -0.116516 5 1 0 -1.429936 1.133330 -1.144195 6 1 0 -2.069386 1.147821 0.503837 7 6 0 0.092080 1.372229 0.380457 8 1 0 0.172893 1.242774 1.480784 9 1 0 0.111710 2.461157 0.198830 10 6 0 1.242040 0.671360 -0.288063 11 1 0 2.006485 1.282491 -0.749645 12 6 0 1.244089 -0.667783 -0.287828 13 1 0 2.010402 -1.276749 -0.749164 14 6 0 0.096080 -1.371864 0.380674 15 1 0 0.176049 -1.241709 1.480971 16 1 0 0.119008 -2.460797 0.199494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104295 0.000000 3 H 1.107022 1.767804 0.000000 4 C 1.542405 2.184279 2.174139 0.000000 5 H 2.174121 2.889626 2.270060 1.107015 0.000000 6 H 2.184267 2.302622 2.890412 1.104301 1.767800 7 C 2.571363 3.325544 3.305265 1.542467 2.167526 8 H 2.932614 3.423552 3.887463 2.183059 3.077588 9 H 3.517735 4.232105 4.136826 2.187003 2.437932 10 C 2.872790 3.860567 3.334281 2.487772 2.843560 11 H 3.890327 4.908590 4.217159 3.345148 3.462212 12 C 2.487527 3.437950 2.842447 2.873131 3.335833 13 H 3.344843 4.266083 3.461027 3.890774 4.219059 14 C 1.542459 2.176632 2.167496 2.571282 3.306047 15 H 2.183088 2.448350 3.077735 2.931818 3.887350 16 H 2.187031 2.563720 2.438445 3.517802 4.137931 6 7 8 9 10 6 H 0.000000 7 C 2.176584 0.000000 8 H 2.447705 1.110859 0.000000 9 H 2.564188 1.104146 1.769634 0.000000 10 C 3.437974 1.503511 2.144390 2.172115 0.000000 11 H 4.266390 2.224889 2.887637 2.424672 1.082088 12 C 3.860346 2.436263 2.815257 3.362943 1.339145 13 H 4.908485 3.460215 3.833680 4.298333 2.144323 14 C 3.324639 2.744096 2.837688 3.837364 2.436226 15 H 3.421494 2.837403 2.484485 3.919086 2.815253 16 H 4.231290 3.837390 3.919317 4.921959 3.362933 11 12 13 14 15 11 H 0.000000 12 C 2.144316 0.000000 13 H 2.559243 1.082084 0.000000 14 C 3.460183 1.503512 2.224907 0.000000 15 H 3.833761 2.144470 2.887834 1.110850 0.000000 16 H 4.298330 2.172139 2.424726 1.104141 1.769637 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): 4.6664844 4.6144481 2.6679763 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 146.9859316316 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714932581531E-03 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0000 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=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000457423 -0.000028665 0.001011747 2 1 0.000091119 0.000038660 0.000214527 3 1 -0.000256726 0.000045667 0.000171850 4 6 -0.000453357 0.000025935 0.001006625 5 1 -0.000255322 -0.000047074 0.000170881 6 1 0.000091123 -0.000037704 0.000213289 7 6 -0.000138902 0.001726470 -0.002148548 8 1 -0.000001162 0.000566611 -0.000314986 9 1 -0.000045128 -0.000124231 -0.000555430 10 6 0.000646539 0.000062113 0.001282641 11 1 0.000156563 -0.000088054 0.000345334 12 6 0.000644329 -0.000058060 0.001278391 13 1 0.000156097 0.000088626 0.000344361 14 6 -0.000133456 -0.001727496 -0.002150048 15 1 0.000001033 -0.000566712 -0.000314957 16 1 -0.000045326 0.000123916 -0.000555678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150048 RMS 0.000705844 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.032998337 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68773 # 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 -1.238304 -0.772847 -0.111136 2 1 0 -2.062172 -1.152727 0.519116 3 1 0 -1.444461 -1.134547 -1.137071 4 6 0 -1.240808 0.769160 -0.110472 5 1 0 -1.449291 1.131044 -1.135866 6 1 0 -2.065227 1.145802 0.521010 7 6 0 0.091080 1.381823 0.367157 8 1 0 0.173593 1.280848 1.470405 9 1 0 0.108589 2.466214 0.157201 10 6 0 1.246117 0.671210 -0.280424 11 1 0 2.022410 1.278971 -0.727718 12 6 0 1.248153 -0.667610 -0.280214 13 1 0 2.026289 -1.273161 -0.727294 14 6 0 0.095114 -1.381465 0.367365 15 1 0 0.176893 -1.279782 1.470594 16 1 0 0.115917 -2.465879 0.157852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104664 0.000000 3 H 1.107190 1.767725 0.000000 4 C 1.542009 2.182812 2.172436 0.000000 5 H 2.172416 2.886208 2.265597 1.107184 0.000000 6 H 2.182802 2.298532 2.886966 1.104669 1.767719 7 C 2.576554 3.329194 3.309488 1.541887 2.166729 8 H 2.951675 3.438878 3.905273 2.182092 3.073896 9 H 3.518188 4.235554 4.129478 2.184609 2.425220 10 C 2.878594 3.861448 3.351688 2.494649 2.865040 11 H 3.901588 4.914423 4.244035 3.359984 3.498739 12 C 2.494420 3.439842 2.863984 2.878897 3.353134 13 H 3.359692 4.275927 3.497605 3.901983 4.245797 14 C 1.541876 2.174679 2.166700 2.576472 3.310226 15 H 2.182117 2.436158 3.074053 2.950900 3.905150 16 H 2.184634 2.568842 2.425706 3.518263 4.130549 6 7 8 9 10 6 H 0.000000 7 C 2.174635 0.000000 8 H 2.435549 1.110927 0.000000 9 H 2.569303 1.104668 1.770261 0.000000 10 C 3.439844 1.502811 2.141814 2.169683 0.000000 11 H 4.276193 2.222468 2.872259 2.419781 1.082625 12 C 3.861206 2.440919 2.831225 3.363152 1.338822 13 H 4.914280 3.462918 3.845169 4.294512 2.142181 14 C 3.328327 2.763291 2.882840 3.853438 2.440883 15 H 3.436898 2.882548 2.560632 3.970158 2.831197 16 H 4.234798 3.853471 3.970401 4.932098 3.363148 11 12 13 14 15 11 H 0.000000 12 C 2.142174 0.000000 13 H 2.552135 1.082621 0.000000 14 C 3.462888 1.502813 2.222486 0.000000 15 H 3.845221 2.141888 2.872459 1.110919 0.000000 16 H 4.294514 2.169708 2.419831 1.104664 1.770264 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): 4.6537294 4.6108887 2.6478034 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 146.8653432174 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115071798891E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9999 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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000332019 -0.000039882 0.000746202 2 1 0.000084830 0.000031513 0.000150107 3 1 -0.000185847 0.000035934 0.000150922 4 6 -0.000329420 0.000038090 0.000742524 5 1 -0.000184852 -0.000036877 0.000150072 6 1 0.000084670 -0.000030716 0.000149280 7 6 -0.000093382 0.001209285 -0.001582556 8 1 -0.000006260 0.000418173 -0.000293921 9 1 -0.000031264 -0.000160811 -0.000395124 10 6 0.000469394 0.000069562 0.000960580 11 1 0.000090997 -0.000069764 0.000268968 12 6 0.000468217 -0.000066824 0.000957609 13 1 0.000090746 0.000070066 0.000268283 14 6 -0.000089526 -0.001210041 -0.001583693 15 1 -0.000004614 -0.000418312 -0.000293913 16 1 -0.000031671 0.000160605 -0.000395340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583693 RMS 0.000516631 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045009022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94905 # 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 -1.241219 -0.772655 -0.105022 2 1 0 -2.057644 -1.150707 0.536527 3 1 0 -1.463993 -1.132488 -1.128306 4 6 0 -1.243702 0.768956 -0.104388 5 1 0 -1.468735 1.128882 -1.127140 6 1 0 -2.060681 1.143834 0.538325 7 6 0 0.090087 1.390994 0.353716 8 1 0 0.174196 1.318886 1.459205 9 1 0 0.105569 2.470073 0.115470 10 6 0 1.250157 0.671055 -0.272692 11 1 0 2.037879 1.275663 -0.705309 12 6 0 1.252183 -0.667435 -0.272506 13 1 0 2.041727 -1.269790 -0.704936 14 6 0 0.094153 -1.390643 0.353915 15 1 0 0.177641 -1.317823 1.459397 16 1 0 0.112921 -2.469762 0.116107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105015 0.000000 3 H 1.107348 1.767604 0.000000 4 C 1.541613 2.181371 2.170812 0.000000 5 H 2.170790 2.882903 2.261375 1.107343 0.000000 6 H 2.181363 2.294544 2.883633 1.105019 1.767597 7 C 2.581510 3.332629 3.313536 1.541358 2.166002 8 H 2.970647 3.454176 3.922768 2.181211 3.069935 9 H 3.518201 4.238730 4.121766 2.182354 2.412738 10 C 2.884331 3.862020 3.369192 2.501449 2.886530 11 H 3.912600 4.919628 4.270975 3.374409 3.534943 12 C 2.501235 3.441372 2.885530 2.884602 3.370541 13 H 3.374133 4.284887 3.533860 3.912951 4.272613 14 C 1.541347 2.172820 2.165974 2.581427 3.314234 15 H 2.181233 2.424069 3.070100 2.969896 3.922638 16 H 2.182376 2.574493 2.413198 3.518287 4.122807 6 7 8 9 10 6 H 0.000000 7 C 2.172780 0.000000 8 H 2.423497 1.111026 0.000000 9 H 2.574948 1.105175 1.770753 0.000000 10 C 3.441354 1.502152 2.139356 2.167306 0.000000 11 H 4.285114 2.220074 2.856625 2.415391 1.083150 12 C 3.861763 2.445353 2.847165 3.362916 1.338492 13 H 4.919454 3.465460 3.856478 4.290495 2.140163 14 C 3.331800 2.781641 2.927391 3.868090 2.445319 15 H 3.452276 2.927095 2.636711 4.019887 2.847114 16 H 4.238030 3.868129 4.020139 4.939841 3.362916 11 12 13 14 15 11 H 0.000000 12 C 2.140156 0.000000 13 H 2.545456 1.083146 0.000000 14 C 3.465432 1.502154 2.220093 0.000000 15 H 3.856502 2.139423 2.856827 1.111019 0.000000 16 H 4.290501 2.167330 2.415437 1.105171 1.770757 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): 4.6416989 4.6071172 2.6284215 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 146.7492379086 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146014904149E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9999 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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000200766 -0.000051023 0.000508944 2 1 0.000075078 0.000024672 0.000090983 3 1 -0.000118430 0.000028479 0.000126988 4 6 -0.000199272 0.000049905 0.000506619 5 1 -0.000117792 -0.000029028 0.000126283 6 1 0.000074837 -0.000024049 0.000090529 7 6 -0.000051164 0.000808340 -0.001062454 8 1 -0.000010051 0.000290536 -0.000272709 9 1 -0.000019514 -0.000186934 -0.000253208 10 6 0.000290848 0.000078175 0.000667434 11 1 0.000031829 -0.000056923 0.000197338 12 6 0.000290345 -0.000076458 0.000665670 13 1 0.000031712 0.000056991 0.000196893 14 6 -0.000048689 -0.000808825 -0.001063193 15 1 -0.000008906 -0.000290699 -0.000272731 16 1 -0.000020065 0.000186842 -0.000253387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063193 RMS 0.000351650 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.065986761 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21038 # OF POINTS ALONG THE PATH = 20 # 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 -1.243960 -0.772474 -0.098880 2 1 0 -2.052735 -1.148732 0.553884 3 1 0 -1.483308 -1.130477 -1.119232 4 6 0 -1.246425 0.768765 -0.098273 5 1 0 -1.487969 1.126774 -1.118100 6 1 0 -2.055755 1.141909 0.555596 7 6 0 0.089113 1.399917 0.340198 8 1 0 0.174721 1.357222 1.447210 9 1 0 0.102664 2.472863 0.073536 10 6 0 1.254008 0.670900 -0.264874 11 1 0 2.052687 1.272483 -0.682651 12 6 0 1.256026 -0.667261 -0.264708 13 1 0 2.056509 -1.266550 -0.682321 14 6 0 0.093210 -1.399573 0.340389 15 1 0 0.178309 -1.356164 1.447405 16 1 0 0.110034 -2.472577 0.074159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105345 0.000000 3 H 1.107506 1.767455 0.000000 4 C 1.541242 2.179964 2.169237 0.000000 5 H 2.169215 2.879656 2.257256 1.107502 0.000000 6 H 2.179957 2.290644 2.880361 1.105349 1.767446 7 C 2.586340 3.335983 3.317429 1.540867 2.165278 8 H 2.989759 3.469784 3.940092 2.180472 3.065691 9 H 3.517860 4.241749 4.113643 2.180255 2.400430 10 C 2.889763 3.862120 3.386411 2.507888 2.907620 11 H 3.923075 4.924001 4.297450 3.388122 3.570307 12 C 2.507688 3.442355 2.906670 2.890007 3.387677 13 H 3.387862 4.292780 3.569272 3.923391 4.298980 14 C 1.540856 2.171078 2.165251 2.586260 3.318094 15 H 2.180491 2.412253 3.065865 2.989032 3.939959 16 H 2.180273 2.580750 2.400864 3.517956 4.114659 6 7 8 9 10 6 H 0.000000 7 C 2.171042 0.000000 8 H 2.411713 1.111137 0.000000 9 H 2.581200 1.105670 1.771109 0.000000 10 C 3.442318 1.501518 2.137084 2.164991 0.000000 11 H 4.292971 2.217675 2.840817 2.411497 1.083664 12 C 3.861851 2.449658 2.863287 3.362296 1.338163 13 H 4.923802 3.467886 3.867842 4.286262 2.138219 14 C 3.335191 2.799493 2.971803 3.881631 2.449623 15 H 3.467958 2.971505 2.713388 4.068745 2.863218 16 H 4.241100 3.881677 4.069006 4.945445 3.362300 11 12 13 14 15 11 H 0.000000 12 C 2.138213 0.000000 13 H 2.539036 1.083660 0.000000 14 C 3.467859 1.501520 2.217695 0.000000 15 H 3.867844 2.137145 2.841020 1.111130 0.000000 16 H 4.286272 2.165015 2.411540 1.105666 1.771114 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): 4.6296747 4.6038803 2.6098897 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 146.6377848906 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165835987144E-02 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9999 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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000087099 -0.000060881 0.000299184 2 1 0.000063843 0.000018674 0.000039252 3 1 -0.000058954 0.000022193 0.000103135 4 6 -0.000086471 0.000060258 0.000298107 5 1 -0.000058624 -0.000022418 0.000102612 6 1 0.000063592 -0.000018233 0.000039118 7 6 -0.000014446 0.000482837 -0.000597651 8 1 -0.000013302 0.000177291 -0.000252979 9 1 -0.000009615 -0.000206403 -0.000126998 10 6 0.000135265 0.000086078 0.000406509 11 1 -0.000016678 -0.000045980 0.000131183 12 6 0.000135198 -0.000085195 0.000405709 13 1 -0.000016717 0.000045867 0.000130934 14 6 -0.000013123 -0.000483037 -0.000597984 15 1 -0.000012607 -0.000177447 -0.000253010 16 1 -0.000010262 0.000206397 -0.000127122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597984 RMS 0.000211764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109093319 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47172 # OF POINTS ALONG THE PATH = 21 # 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 -1.246486 -0.772311 -0.092721 2 1 0 -2.047449 -1.146801 0.571120 3 1 0 -1.502302 -1.128491 -1.109884 4 6 0 -1.248938 0.768593 -0.092128 5 1 0 -1.506914 1.124708 -1.108764 6 1 0 -2.050448 1.140012 0.572784 7 6 0 0.088163 1.408645 0.326624 8 1 0 0.175166 1.395933 1.434389 9 1 0 0.099883 2.474603 0.031385 10 6 0 1.257621 0.670745 -0.256971 11 1 0 2.066775 1.269398 -0.659847 12 6 0 1.259634 -0.667091 -0.256818 13 1 0 2.070575 -1.263412 -0.659547 14 6 0 0.092290 -1.408307 0.326811 15 1 0 0.178888 -1.394871 1.434593 16 1 0 0.107267 -2.474341 0.032005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105654 0.000000 3 H 1.107667 1.767285 0.000000 4 C 1.540906 2.178590 2.167706 0.000000 5 H 2.167683 2.876446 2.253204 1.107664 0.000000 6 H 2.178585 2.286816 2.877141 1.105657 1.767277 7 C 2.591082 3.339299 3.321173 1.540408 2.164539 8 H 3.009060 3.485792 3.957264 2.179881 3.061141 9 H 3.517181 4.244634 4.105092 2.178312 2.388295 10 C 2.894813 3.861696 3.403217 2.513878 2.928188 11 H 3.932925 4.927487 4.323275 3.401038 3.604679 12 C 2.513689 3.442731 2.927268 2.895038 3.404430 13 H 3.400789 4.299566 3.603673 3.933215 4.324736 14 C 1.540396 2.169460 2.164512 2.591003 3.321821 15 H 2.179899 2.400771 3.061327 3.008345 3.957129 16 H 2.178327 2.587626 2.388710 3.517289 4.106104 6 7 8 9 10 6 H 0.000000 7 C 2.169427 0.000000 8 H 2.400253 1.111249 0.000000 9 H 2.588082 1.106151 1.771332 0.000000 10 C 3.442677 1.500903 2.135018 2.162732 0.000000 11 H 4.299725 2.215269 2.824892 2.408108 1.084169 12 C 3.861412 2.453860 2.879639 3.361299 1.337838 13 H 4.927263 3.470213 3.879338 4.281796 2.136335 14 C 3.338526 2.816955 3.016183 3.894140 2.453825 15 H 3.484004 3.015879 2.790807 4.116803 2.879553 16 H 4.244022 3.894193 4.117075 4.948950 3.361308 11 12 13 14 15 11 H 0.000000 12 C 2.136328 0.000000 13 H 2.532813 1.084166 0.000000 14 C 3.470186 1.500905 2.215290 0.000000 15 H 3.879320 2.135075 2.825099 1.111243 0.000000 16 H 4.281811 2.162757 2.408147 1.106148 1.771337 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): 4.6174473 4.6014146 2.5922145 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 146.5310503636 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175956042693E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9999 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=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 0.000001394 -0.000068681 0.000115981 2 1 0.000052115 0.000013538 -0.000004993 3 1 -0.000008474 0.000016744 0.000080710 4 6 0.000001344 0.000068534 0.000116070 5 1 -0.000008383 -0.000016735 0.000080518 6 1 0.000052005 -0.000013310 -0.000004932 7 6 0.000016191 0.000211856 -0.000190795 8 1 -0.000016029 0.000075343 -0.000233950 9 1 -0.000001465 -0.000219756 -0.000015224 10 6 0.000011245 0.000093102 0.000176020 11 1 -0.000055077 -0.000036572 0.000072360 12 6 0.000011448 -0.000092895 0.000175875 13 1 -0.000055085 0.000036332 0.000072270 14 6 0.000016645 -0.000211740 -0.000190747 15 1 -0.000015719 -0.000075459 -0.000233864 16 1 -0.000002156 0.000219699 -0.000015300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233950 RMS 0.000105663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227742170 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73308 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -1.498146 -0.685730 -0.256767 2 1 0 -1.998868 -1.253348 0.517999 3 1 0 -1.306648 -1.246904 -1.163831 4 6 0 -1.500543 0.681409 -0.255681 5 1 0 -1.311813 1.244740 -1.162004 6 1 0 -2.002543 1.245902 0.520544 7 6 0 0.368260 1.415784 0.518288 8 1 0 0.022957 1.036857 1.475550 9 1 0 0.240945 2.484307 0.408028 10 6 0 1.230835 0.713092 -0.278776 11 1 0 1.812560 1.222613 -1.046938 12 6 0 1.233116 -0.709686 -0.278384 13 1 0 1.816736 -1.217768 -1.046065 14 6 0 0.372472 -1.414595 0.518734 15 1 0 0.025397 -1.036088 1.475507 16 1 0 0.248542 -2.483577 0.409207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083133 0.000000 3 H 1.083676 1.818726 0.000000 4 C 1.367141 2.142474 2.140263 0.000000 5 H 2.140300 3.087863 2.491650 1.083688 0.000000 6 H 2.142389 2.499254 3.087957 1.083136 1.818812 7 C 2.915568 3.567571 3.567177 2.151920 2.382285 8 H 2.877843 3.201518 3.734936 2.333358 2.963362 9 H 3.676346 4.358776 4.334481 2.593016 2.532308 10 C 3.066679 3.864288 3.326218 2.731659 2.743684 11 H 3.902168 4.806911 3.980156 3.449005 3.126569 12 C 2.731453 3.372761 2.742813 3.067337 3.328248 13 H 3.448839 4.123881 3.125739 3.903321 3.983115 14 C 2.152175 2.376817 2.382979 2.915671 3.568439 15 H 2.333390 2.249817 2.963932 2.876683 3.734538 16 H 2.593587 2.564401 2.534250 3.676753 4.336330 6 7 8 9 10 6 H 0.000000 7 C 2.376882 0.000000 8 H 2.249085 1.085896 0.000000 9 H 2.565063 1.081715 1.811694 0.000000 10 C 3.373060 1.368621 2.154404 2.142145 0.000000 11 H 4.124627 2.138516 3.098408 2.485713 1.089994 12 C 3.864208 2.429051 2.755211 3.414258 1.422780 13 H 4.807372 3.388344 3.828775 4.278184 2.158757 14 C 3.566363 2.830382 2.654671 3.902691 2.428963 15 H 3.198746 2.654336 2.072947 3.684991 2.755036 16 H 4.357614 3.902723 3.685300 4.967890 3.414222 11 12 13 14 15 11 H 0.000000 12 C 2.158752 0.000000 13 H 2.440385 1.089996 0.000000 14 C 3.388222 1.368576 2.138511 0.000000 15 H 3.828630 2.154358 3.098423 1.085884 0.000000 16 H 4.278125 2.142162 2.485824 1.081701 1.811633 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): 4.3831857 3.8272750 2.4372247 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 143.9237686753 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000869 0.000000 -0.002919 Rot= 0.999999 -0.000004 0.001457 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111872010673 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.30D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.81D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-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. Calling FoFJK, ICntrl= 100127 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 -0.010473088 0.002402893 -0.004177781 2 1 0.000483248 -0.000018470 0.000073717 3 1 0.000357177 -0.000023972 0.000284433 4 6 -0.010453297 -0.002446715 -0.004168400 5 1 0.000367149 0.000020544 0.000292519 6 1 0.000456764 0.000025971 0.000056492 7 6 0.010125494 0.003802239 0.003803787 8 1 -0.000504033 -0.000070207 -0.000626859 9 1 0.000418068 0.000211549 0.000282793 10 6 -0.000167107 0.002618522 0.000656742 11 1 -0.000237288 -0.000165360 -0.000298005 12 6 -0.000147316 -0.002591457 0.000629620 13 1 -0.000238558 0.000163140 -0.000298024 14 6 0.010102768 -0.003782440 0.003833051 15 1 -0.000503278 0.000064946 -0.000615566 16 1 0.000413296 -0.000211183 0.000271480 ------------------------------------------------------------------- Cartesian Forces: Max 0.010473088 RMS 0.003371499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020180 at pt 21 Maximum DWI gradient std dev = 0.031984531 at pt 22 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.26117 # OF POINTS ALONG THE PATH = 23 # 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 -1.515459 -0.680722 -0.263647 2 1 0 -1.991927 -1.255416 0.520845 3 1 0 -1.300103 -1.248979 -1.160682 4 6 0 -1.517837 0.676330 -0.262567 5 1 0 -1.305083 1.246782 -1.158838 6 1 0 -1.995924 1.248034 0.523122 7 6 0 0.385421 1.421864 0.524005 8 1 0 0.012648 1.034753 1.467231 9 1 0 0.250251 2.489055 0.413772 10 6 0 1.230266 0.717768 -0.277374 11 1 0 1.808722 1.220011 -1.053001 12 6 0 1.232547 -0.714339 -0.276997 13 1 0 1.812853 -1.215178 -1.052148 14 6 0 0.389620 -1.420622 0.524468 15 1 0 0.015156 -1.034121 1.467268 16 1 0 0.257776 -2.488279 0.414789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082923 0.000000 3 H 1.083497 1.818294 0.000000 4 C 1.357055 2.137788 2.135611 0.000000 5 H 2.135626 3.090968 2.495767 1.083505 0.000000 6 H 2.137744 2.503454 3.091025 1.082921 1.818311 7 C 2.941871 3.580450 3.579464 2.190184 2.391740 8 H 2.876440 3.187294 3.720843 2.337317 2.945779 9 H 3.691086 4.365763 4.342280 2.620981 2.536811 10 C 3.081391 3.861753 3.324318 2.748455 2.735841 11 H 3.909738 4.801007 3.971436 3.462134 3.115718 12 C 2.748245 3.365494 2.735152 3.082009 3.326139 13 H 3.461942 4.117314 3.115031 3.910849 3.974186 14 C 2.190412 2.387273 2.392562 2.941942 3.580584 15 H 2.337465 2.230038 2.946556 2.875420 3.720482 16 H 2.621432 2.567560 2.538693 3.691391 4.343905 6 7 8 9 10 6 H 0.000000 7 C 2.387681 0.000000 8 H 2.229617 1.085583 0.000000 9 H 2.568539 1.081350 1.811415 0.000000 10 C 3.366048 1.360780 2.150982 2.139058 0.000000 11 H 4.118286 2.133888 3.100286 2.488117 1.090163 12 C 3.861880 2.433637 2.754961 3.421081 1.432109 13 H 4.801631 3.387596 3.827557 4.279250 2.162397 14 C 3.579461 2.842488 2.657024 3.913725 2.433588 15 H 3.184978 2.656822 2.068875 3.684819 2.754884 16 H 4.364738 3.913750 3.685034 4.977339 3.421048 11 12 13 14 15 11 H 0.000000 12 C 2.162376 0.000000 13 H 2.435192 1.090162 0.000000 14 C 3.387507 1.360775 2.133897 0.000000 15 H 3.827499 2.150991 3.100315 1.085577 0.000000 16 H 4.279165 2.139068 2.488163 1.081344 1.811395 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): 4.3605104 3.7811991 2.4148934 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 143.7304822235 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000348 -0.000002 -0.000120 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109535169555 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.56D-08 Max=9.84D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-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. Calling FoFJK, ICntrl= 100127 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 -0.016039951 0.003345797 -0.006367161 2 1 0.000443708 -0.000085374 0.000082372 3 1 0.000372679 -0.000085613 0.000283509 4 6 -0.016035126 -0.003402056 -0.006375750 5 1 0.000379435 0.000084250 0.000284857 6 1 0.000434488 0.000088987 0.000078447 7 6 0.015327431 0.005917303 0.005802121 8 1 -0.000633856 -0.000053648 -0.000724274 9 1 0.000833559 0.000404238 0.000508148 10 6 -0.000029110 0.003473986 0.000852058 11 1 -0.000277601 -0.000219701 -0.000431221 12 6 -0.000030564 -0.003467907 0.000852290 13 1 -0.000279588 0.000219021 -0.000431985 14 6 0.015332840 -0.005867046 0.005803159 15 1 -0.000631314 0.000048803 -0.000721357 16 1 0.000832969 -0.000401040 0.000504786 ------------------------------------------------------------------- Cartesian Forces: Max 0.016039951 RMS 0.005115929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017260 at pt 45 Maximum DWI gradient std dev = 0.020539242 at pt 25 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52233 # OF POINTS ALONG THE PATH = 24 # 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 -1.533186 -0.676929 -0.270668 2 1 0 -1.988031 -1.257214 0.522243 3 1 0 -1.296172 -1.250764 -1.158445 4 6 0 -1.535560 0.672478 -0.269594 5 1 0 -1.301081 1.248564 -1.156593 6 1 0 -1.992111 1.249848 0.524466 7 6 0 0.402379 1.428376 0.530244 8 1 0 0.004804 1.034084 1.459966 9 1 0 0.262537 2.494704 0.420877 10 6 0 1.230252 0.721549 -0.276409 11 1 0 1.805710 1.217433 -1.058601 12 6 0 1.232534 -0.718114 -0.276033 13 1 0 1.809818 -1.212608 -1.057757 14 6 0 0.406583 -1.427079 0.530710 15 1 0 0.007343 -1.033509 1.460020 16 1 0 0.270062 -2.493886 0.421866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082739 0.000000 3 H 1.083333 1.817532 0.000000 4 C 1.349410 2.134350 2.132188 0.000000 5 H 2.132196 3.093431 2.499334 1.083339 0.000000 6 H 2.134319 2.507066 3.093474 1.082740 1.817548 7 C 2.969879 3.595346 3.593680 2.228616 2.404064 8 H 2.878901 3.178169 3.710680 2.344111 2.932186 9 H 3.709732 4.376325 4.353432 2.651492 2.546798 10 C 3.097154 3.861437 3.324279 2.766256 2.731321 11 H 3.918886 4.797438 3.965304 3.476146 3.108492 12 C 2.766032 3.361534 2.730700 3.097763 3.326021 13 H 3.475937 4.113642 3.107856 3.919988 3.967976 14 C 2.228819 2.400646 2.404934 2.969940 3.594743 15 H 2.344282 2.216074 2.933037 2.877934 3.710322 16 H 2.651911 2.576512 2.548689 3.710019 4.354991 6 7 8 9 10 6 H 0.000000 7 C 2.401143 0.000000 8 H 2.215713 1.085317 0.000000 9 H 2.577564 1.081005 1.810951 0.000000 10 C 3.362161 1.354869 2.148116 2.136998 0.000000 11 H 4.114680 2.130321 3.101622 2.490314 1.090356 12 C 3.861607 2.438578 2.755215 3.427649 1.439666 13 H 4.798102 3.387835 3.826830 4.280724 2.165032 14 C 3.594399 2.855458 2.661252 3.925964 2.438540 15 H 3.175971 2.661092 2.067594 3.686899 2.755163 16 H 4.375327 3.925989 3.687083 4.988595 3.427620 11 12 13 14 15 11 H 0.000000 12 C 2.165014 0.000000 13 H 2.430044 1.090355 0.000000 14 C 3.387758 1.354865 2.130327 0.000000 15 H 3.826789 2.148126 3.101643 1.085314 0.000000 16 H 4.280640 2.137002 2.490342 1.081000 1.810935 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): 4.3351275 3.7315403 2.3907018 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 143.4966945622 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000376 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106570285710 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.72D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.018587565 0.002812569 -0.007357431 2 1 0.000209822 -0.000098495 0.000000756 3 1 0.000173165 -0.000095065 0.000198134 4 6 -0.018587371 -0.002874818 -0.007362370 5 1 0.000178752 0.000094049 0.000199224 6 1 0.000203406 0.000099604 -0.000003237 7 6 0.017286664 0.007029655 0.006930027 8 1 -0.000505254 0.000053995 -0.000664411 9 1 0.001226311 0.000541076 0.000699294 10 6 0.000422454 0.003235202 0.000645852 11 1 -0.000229645 -0.000234806 -0.000448545 12 6 0.000422555 -0.003228621 0.000644682 13 1 -0.000231463 0.000234172 -0.000449273 14 6 0.017294271 -0.006973684 0.006932799 15 1 -0.000502809 -0.000057930 -0.000662810 16 1 0.001226706 -0.000536903 0.000697310 ------------------------------------------------------------------- Cartesian Forces: Max 0.018587565 RMS 0.005838951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010733 at pt 45 Maximum DWI gradient std dev = 0.011131733 at pt 47 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # OF POINTS ALONG THE PATH = 25 # 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 -1.551181 -0.674226 -0.277773 2 1 0 -1.987321 -1.258743 0.522236 3 1 0 -1.295268 -1.252267 -1.157310 4 6 0 -1.553555 0.669715 -0.276703 5 1 0 -1.300121 1.250058 -1.155448 6 1 0 -1.991466 1.251378 0.524418 7 6 0 0.419072 1.435143 0.536845 8 1 0 -0.000334 1.034945 1.454047 9 1 0 0.278038 2.501180 0.429379 10 6 0 1.230720 0.724546 -0.275793 11 1 0 1.803607 1.214940 -1.063609 12 6 0 1.233003 -0.721105 -0.275417 13 1 0 1.807696 -1.210121 -1.062773 14 6 0 0.423285 -1.433792 0.537313 15 1 0 0.002231 -1.034410 1.454113 16 1 0 0.285570 -2.500310 0.430349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082541 0.000000 3 H 1.083147 1.816550 0.000000 4 C 1.343943 2.131996 2.129834 0.000000 5 H 2.129839 3.095312 2.502331 1.083153 0.000000 6 H 2.131974 2.510126 3.095342 1.082540 1.816565 7 C 2.999156 3.612197 3.609888 2.266936 2.419450 8 H 2.885410 3.174491 3.705047 2.354014 2.923215 9 H 3.732199 4.390614 4.368207 2.684688 2.562727 10 C 3.113767 3.863428 3.326481 2.784816 2.730406 11 H 3.929515 4.796369 3.962186 3.490993 3.105285 12 C 2.784580 3.360922 2.729839 3.114368 3.328161 13 H 3.490768 4.113001 3.104690 3.930610 3.964795 14 C 2.267118 2.417001 2.420356 2.999210 3.610903 15 H 2.354199 2.208402 2.924123 2.884482 3.704690 16 H 2.685084 2.591518 2.564628 3.732474 4.369718 6 7 8 9 10 6 H 0.000000 7 C 2.417565 0.000000 8 H 2.208090 1.085044 0.000000 9 H 2.592621 1.080683 1.810326 0.000000 10 C 3.361603 1.350593 2.145737 2.135720 0.000000 11 H 4.114090 2.127646 3.102449 2.492145 1.090569 12 C 3.863628 2.443697 2.756061 3.433921 1.445652 13 H 4.797060 3.388875 3.826705 4.282538 2.166835 14 C 3.611278 2.868938 2.667304 3.939131 2.443668 15 H 3.172379 2.667176 2.069356 3.691415 2.756026 16 H 4.389636 3.939156 3.691574 5.001495 3.433896 11 12 13 14 15 11 H 0.000000 12 C 2.166819 0.000000 13 H 2.425065 1.090568 0.000000 14 C 3.388809 1.350591 2.127651 0.000000 15 H 3.826676 2.145747 3.102465 1.085041 0.000000 16 H 4.282456 2.135721 2.492161 1.080679 1.810313 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): 4.3077749 3.6790227 2.3650467 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 143.2263444237 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000402 0.000000 -0.000059 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103387374050 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.019258992 0.002054615 -0.007594536 2 1 -0.000074510 -0.000093374 -0.000103559 3 1 -0.000082419 -0.000088050 0.000086677 4 6 -0.019261274 -0.002118200 -0.007597941 5 1 -0.000078059 0.000086683 0.000087858 6 1 -0.000079682 0.000093308 -0.000106391 7 6 0.017512444 0.007312761 0.007297813 8 1 -0.000293927 0.000179622 -0.000528499 9 1 0.001538426 0.000618140 0.000829180 10 6 0.000809993 0.002656066 0.000423017 11 1 -0.000154675 -0.000227874 -0.000407833 12 6 0.000809415 -0.002649762 0.000421546 13 1 -0.000156356 0.000227457 -0.000408561 14 6 0.017521997 -0.007256092 0.007300454 15 1 -0.000291698 -0.000182258 -0.000527280 16 1 0.001539318 -0.000613041 0.000828056 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261274 RMS 0.005979815 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006159 at pt 34 Maximum DWI gradient std dev = 0.007651271 at pt 47 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # OF POINTS ALONG THE PATH = 26 # 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 -1.569291 -0.672311 -0.284893 2 1 0 -1.989622 -1.260041 0.520932 3 1 0 -1.297226 -1.253523 -1.157235 4 6 0 -1.571667 0.667741 -0.283825 5 1 0 -1.302037 1.251301 -1.155363 6 1 0 -1.993819 1.252668 0.523084 7 6 0 0.435490 1.441946 0.543608 8 1 0 -0.002954 1.037248 1.449531 9 1 0 0.296542 2.508258 0.439033 10 6 0 1.231539 0.726907 -0.275396 11 1 0 1.802333 1.212546 -1.067986 12 6 0 1.233821 -0.723460 -0.275022 13 1 0 1.806405 -1.207731 -1.067158 14 6 0 0.439712 -1.440542 0.544080 15 1 0 -0.000365 -1.036738 1.449606 16 1 0 0.304085 -2.507326 0.439995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082340 0.000000 3 H 1.082962 1.815406 0.000000 4 C 1.340054 2.130414 2.128243 0.000000 5 H 2.128244 3.096704 2.504829 1.082968 0.000000 6 H 2.130398 2.512714 3.096725 1.082338 1.815420 7 C 3.029133 3.630760 3.627772 2.304934 2.437590 8 H 2.895554 3.175954 3.703782 2.366838 2.918716 9 H 3.757848 4.408325 4.386247 2.720337 2.584084 10 C 3.130903 3.867555 3.330826 2.803843 2.732826 11 H 3.941291 4.797633 3.961911 3.506508 3.105841 12 C 2.803596 3.363339 2.732301 3.131498 3.332455 13 H 3.506271 4.115165 3.105275 3.942381 3.964470 14 C 2.305096 2.436140 2.438525 3.029180 3.628748 15 H 2.367029 2.206682 2.919669 2.894655 3.703422 16 H 2.720714 2.612157 2.585994 3.758113 4.387718 6 7 8 9 10 6 H 0.000000 7 C 2.436759 0.000000 8 H 2.206412 1.084762 0.000000 9 H 2.613297 1.080400 1.809605 0.000000 10 C 3.364065 1.347495 2.143748 2.134910 0.000000 11 H 4.116296 2.125587 3.102851 2.493468 1.090803 12 C 3.867780 2.448770 2.757497 3.439821 1.450369 13 H 4.798347 3.390393 3.827196 4.284492 2.167990 14 C 3.629862 2.882491 2.674928 3.952791 2.448748 15 H 3.173907 2.674823 2.073988 3.698163 2.757474 16 H 4.407361 3.952816 3.698303 5.015590 3.439800 11 12 13 14 15 11 H 0.000000 12 C 2.167976 0.000000 13 H 2.420281 1.090802 0.000000 14 C 3.390335 1.347495 2.125591 0.000000 15 H 3.827176 2.143758 3.102862 1.084759 0.000000 16 H 4.284415 2.134909 2.493476 1.080397 1.809595 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): 4.2796247 3.6247207 2.3385160 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 142.9293271823 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100207374355 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.018865972 0.001414906 -0.007403625 2 1 -0.000328718 -0.000082264 -0.000195464 3 1 -0.000313083 -0.000075232 -0.000015835 4 6 -0.018869404 -0.001476650 -0.007405800 5 1 -0.000309725 0.000073497 -0.000014660 6 1 -0.000333011 0.000081218 -0.000197522 7 6 0.016858163 0.007066249 0.007166574 8 1 -0.000087904 0.000288312 -0.000377795 9 1 0.001750455 0.000641674 0.000896416 10 6 0.001065850 0.002059140 0.000276474 11 1 -0.000081892 -0.000211494 -0.000345394 12 6 0.001064520 -0.002053139 0.000274662 13 1 -0.000083447 0.000211302 -0.000346114 14 6 0.016868475 -0.007011778 0.007169098 15 1 -0.000085847 -0.000289817 -0.000376852 16 1 0.001751541 -0.000635923 0.000895837 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869404 RMS 0.005804402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001423314 Current lowest Hessian eigenvalue = 0.0000207733 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003501 at pt 34 Maximum DWI gradient std dev = 0.005486834 at pt 47 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30596 # OF POINTS ALONG THE PATH = 27 # 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 -1.587423 -0.670944 -0.291982 2 1 0 -1.994603 -1.261151 0.518510 3 1 0 -1.301708 -1.254573 -1.158109 4 6 0 -1.589802 0.666315 -0.290916 5 1 0 -1.306484 1.252330 -1.156225 6 1 0 -1.998846 1.253759 0.520640 7 6 0 0.451645 1.448632 0.550398 8 1 0 -0.003385 1.040824 1.446344 9 1 0 0.317684 2.515703 0.449556 10 6 0 1.232616 0.728768 -0.275118 11 1 0 1.801777 1.210246 -1.071757 12 6 0 1.234896 -0.725316 -0.274746 13 1 0 1.805831 -1.205432 -1.070937 14 6 0 0.455877 -1.447176 0.550872 15 1 0 -0.000773 -1.040328 1.446428 16 1 0 0.325241 -2.514702 0.450513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082145 0.000000 3 H 1.082788 1.814166 0.000000 4 C 1.337262 2.129356 2.127165 0.000000 5 H 2.127164 3.097714 2.506908 1.082794 0.000000 6 H 2.129344 2.514914 3.097729 1.082142 1.814178 7 C 3.059413 3.650762 3.646993 2.342506 2.458071 8 H 2.908798 3.181966 3.706435 2.382237 2.918248 9 H 3.786031 4.429001 4.407039 2.758086 2.610089 10 C 3.148349 3.873572 3.337081 2.823153 2.738155 11 H 3.953935 4.800963 3.964140 3.522553 3.109693 12 C 2.822896 3.368388 2.737664 3.148939 3.338668 13 H 3.522303 4.119799 3.109150 3.955021 3.966658 14 C 2.342651 2.457743 2.459028 3.059453 3.647935 15 H 2.382430 2.210238 2.919237 2.907922 3.706071 16 H 2.758446 2.637743 2.612002 3.786288 4.408477 6 7 8 9 10 6 H 0.000000 7 C 2.458407 0.000000 8 H 2.210008 1.084472 0.000000 9 H 2.638914 1.080164 1.808851 0.000000 10 C 3.369153 1.345213 2.142081 2.134336 0.000000 11 H 4.120965 2.123928 3.102925 2.494221 1.091054 12 C 3.873818 2.453649 2.759482 3.445300 1.454086 13 H 4.801698 3.392138 3.828267 4.286411 2.168647 14 C 3.649880 2.895811 2.683828 3.966582 2.453633 15 H 3.179970 2.683742 2.081153 3.706821 2.759469 16 H 4.428047 3.966607 3.706945 5.030411 3.445282 11 12 13 14 15 11 H 0.000000 12 C 2.168636 0.000000 13 H 2.415681 1.091054 0.000000 14 C 3.392088 1.345213 2.123931 0.000000 15 H 3.828253 2.142090 3.102934 1.084470 0.000000 16 H 4.286339 2.134333 2.494223 1.080162 1.808843 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): 4.2515449 3.5694601 2.3115483 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 142.6142330400 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971475258544E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.017903650 0.000954819 -0.006982947 2 1 -0.000522552 -0.000070060 -0.000261927 3 1 -0.000486937 -0.000061673 -0.000096109 4 6 -0.017907338 -0.001013043 -0.006984268 5 1 -0.000484362 0.000059658 -0.000094993 6 1 -0.000526156 0.000068301 -0.000263431 7 6 0.015780605 0.006526637 0.006749432 8 1 0.000077560 0.000366518 -0.000242435 9 1 0.001863317 0.000623821 0.000909825 10 6 0.001211657 0.001551534 0.000205947 11 1 -0.000022642 -0.000192054 -0.000280986 12 6 0.001209784 -0.001545895 0.000203873 13 1 -0.000024070 0.000192049 -0.000281691 14 6 0.015790895 -0.006475758 0.006751805 15 1 0.000079468 -0.000367134 -0.000241702 16 1 0.001864422 -0.000617723 0.000909606 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907338 RMS 0.005465346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001972 at pt 34 Maximum DWI gradient std dev = 0.004115204 at pt 47 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56723 # OF POINTS ALONG THE PATH = 28 # 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 -1.605536 -0.669952 -0.299016 2 1 0 -2.001884 -1.262105 0.515171 3 1 0 -1.308309 -1.255451 -1.159792 4 6 0 -1.607918 0.665263 -0.297951 5 1 0 -1.313056 1.253184 -1.157896 6 1 0 -2.006168 1.254687 0.517284 7 6 0 0.467561 1.455105 0.557131 8 1 0 -0.001993 1.045462 1.444344 9 1 0 0.341022 2.523298 0.460662 10 6 0 1.233895 0.730239 -0.274888 11 1 0 1.801817 1.208027 -1.074986 12 6 0 1.236174 -0.726781 -0.274518 13 1 0 1.805854 -1.203212 -1.074175 14 6 0 0.471803 -1.453597 0.557607 15 1 0 0.000642 -1.044971 1.444434 16 1 0 0.348592 -2.522221 0.461618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081960 0.000000 3 H 1.082630 1.812896 0.000000 4 C 1.335217 2.128644 2.126424 0.000000 5 H 2.126422 3.098438 2.508640 1.082635 0.000000 6 H 2.128635 2.516797 3.098448 1.081957 1.812907 7 C 3.089755 3.671941 3.667240 2.379628 2.480461 8 H 2.924602 3.191832 3.712436 2.399820 2.921247 9 H 3.816155 4.452129 4.430023 2.797526 2.639866 10 C 3.165989 3.881223 3.344969 2.842650 2.745931 11 H 3.967240 4.806068 3.968476 3.539021 3.116304 12 C 2.842383 3.375677 2.745468 3.166575 3.346519 13 H 3.538760 4.126543 3.115778 3.968320 3.970956 14 C 2.379757 2.481451 2.481436 3.089788 3.668152 15 H 2.400013 2.218284 2.922267 2.923743 3.712067 16 H 2.797871 2.667489 2.641780 3.816403 4.431432 6 7 8 9 10 6 H 0.000000 7 C 2.482155 0.000000 8 H 2.218092 1.084175 0.000000 9 H 2.668685 1.079979 1.808117 0.000000 10 C 3.376476 1.343486 2.140687 2.133850 0.000000 11 H 4.127741 2.122520 3.102770 2.494408 1.091318 12 C 3.881488 2.458257 2.761953 3.450333 1.457021 13 H 4.806820 3.393941 3.829854 4.288162 2.168923 14 C 3.671073 2.908705 2.693711 3.980226 2.458245 15 H 3.189878 2.693640 2.090434 3.717016 2.761947 16 H 4.451183 3.980251 3.717125 5.045525 3.450318 11 12 13 14 15 11 H 0.000000 12 C 2.168913 0.000000 13 H 2.411243 1.091317 0.000000 14 C 3.393898 1.343487 2.122521 0.000000 15 H 3.829844 2.140696 3.102777 1.084173 0.000000 16 H 4.288096 2.133847 2.494405 1.079978 1.808111 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): 4.2241130 3.5138146 2.2844386 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 142.2877192902 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942697401857E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.016662270 0.000641812 -0.006450250 2 1 -0.000653347 -0.000058442 -0.000301979 3 1 -0.000600164 -0.000049231 -0.000151979 4 6 -0.016665729 -0.000695721 -0.006450968 5 1 -0.000598181 0.000047058 -0.000150954 6 1 -0.000656383 0.000056217 -0.000303077 7 6 0.014519931 0.005853773 0.006192808 8 1 0.000196374 0.000412712 -0.000133235 9 1 0.001889340 0.000577522 0.000882323 10 6 0.001287059 0.001150456 0.000186539 11 1 0.000020776 -0.000172387 -0.000223774 12 6 0.001284906 -0.001145187 0.000184311 13 1 0.000019477 0.000172518 -0.000224447 14 6 0.014529705 -0.005807074 0.006195008 15 1 0.000198143 -0.000412681 -0.000132660 16 1 0.001890363 -0.000571346 0.000882334 ------------------------------------------------------------------- Cartesian Forces: Max 0.016665729 RMS 0.005049659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001072 at pt 34 Maximum DWI gradient std dev = 0.003250053 at pt 47 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 = 1.82852 # OF POINTS ALONG THE PATH = 29 # 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 -1.623623 -0.669216 -0.305981 2 1 0 -2.011112 -1.262929 0.511102 3 1 0 -1.316641 -1.256187 -1.162143 4 6 0 -1.626009 0.664469 -0.304917 5 1 0 -1.321365 1.253892 -1.160235 6 1 0 -2.015434 1.255479 0.513200 7 6 0 0.483270 1.461311 0.563762 8 1 0 0.000896 1.050948 1.443365 9 1 0 0.366092 2.530855 0.472099 10 6 0 1.235353 0.731404 -0.274660 11 1 0 1.802340 1.205877 -1.077759 12 6 0 1.237630 -0.727940 -0.274292 13 1 0 1.806361 -1.201059 -1.076957 14 6 0 0.487523 -1.459753 0.564242 15 1 0 0.003553 -1.050454 1.443461 16 1 0 0.373676 -2.529697 0.473057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081789 0.000000 3 H 1.082491 1.811653 0.000000 4 C 1.333687 2.128158 2.125903 0.000000 5 H 2.125901 3.098953 2.510084 1.082495 0.000000 6 H 2.128150 2.518413 3.098960 1.081786 1.811662 7 C 3.120032 3.694076 3.688254 2.416323 2.504375 8 H 2.942488 3.204890 3.721215 2.419230 2.927164 9 H 3.847705 4.477211 4.454663 2.838242 2.672575 10 C 3.183782 3.890286 3.354224 2.862305 2.755729 11 H 3.981060 4.812681 3.974534 3.555838 3.125162 12 C 2.862031 3.384875 2.755289 3.184363 3.355742 13 H 3.555566 4.135077 3.124649 3.982135 3.976982 14 C 2.416439 2.506939 2.505364 3.120059 3.689141 15 H 2.419420 2.230093 2.928210 2.941643 3.720840 16 H 2.838573 2.700623 2.674487 3.847945 4.456046 6 7 8 9 10 6 H 0.000000 7 C 2.507677 0.000000 8 H 2.229938 1.083874 0.000000 9 H 2.701840 1.079842 1.807443 0.000000 10 C 3.385705 1.342142 2.139533 2.133375 0.000000 11 H 4.136304 2.121270 3.102462 2.494080 1.091589 12 C 3.890568 2.462562 2.764833 3.454913 1.459346 13 H 4.813450 3.395695 3.831874 4.289654 2.168904 14 C 3.693221 2.921066 2.704308 3.993518 2.462554 15 H 3.202971 2.704249 2.101404 3.728372 2.764831 16 H 4.476272 3.993542 3.728469 5.060557 3.454901 11 12 13 14 15 11 H 0.000000 12 C 2.168895 0.000000 13 H 2.406940 1.091589 0.000000 14 C 3.395658 1.342143 2.121270 0.000000 15 H 3.831869 2.139541 3.102467 1.083872 0.000000 16 H 4.289595 2.133371 2.494074 1.079841 1.807438 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): 4.1976803 3.4581453 2.2573665 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 141.9545317380 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916051417316E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.87D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.015308178 0.000431925 -0.005873843 2 1 -0.000730151 -0.000047824 -0.000319980 3 1 -0.000661350 -0.000038472 -0.000186263 4 6 -0.015311220 -0.000481231 -0.005874115 5 1 -0.000659809 0.000036246 -0.000185337 6 1 -0.000732702 0.000045331 -0.000320783 7 6 0.013203786 0.005143384 0.005585241 8 1 0.000274973 0.000430804 -0.000050620 9 1 0.001845406 0.000514143 0.000826752 10 6 0.001323598 0.000844647 0.000195647 11 1 0.000049893 -0.000153544 -0.000176730 12 6 0.001321375 -0.000839708 0.000193385 13 1 0.000048732 0.000153765 -0.000177360 14 6 0.013212744 -0.005101004 0.005587268 15 1 0.000276612 -0.000430329 -0.000050164 16 1 0.001846291 -0.000508133 0.000826902 ------------------------------------------------------------------- Cartesian Forces: Max 0.015311220 RMS 0.004606531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000529 at pt 34 Maximum DWI gradient std dev = 0.002725826 at pt 71 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08982 # OF POINTS ALONG THE PATH = 30 # 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 -1.641701 -0.668660 -0.312877 2 1 0 -2.021994 -1.263639 0.506458 3 1 0 -1.326371 -1.256804 -1.165036 4 6 0 -1.644089 0.663855 -0.311813 5 1 0 -1.331075 1.254479 -1.163115 6 1 0 -2.026350 1.256151 0.508545 7 6 0 0.498801 1.467221 0.570274 8 1 0 0.005028 1.057077 1.443258 9 1 0 0.392441 2.538220 0.483656 10 6 0 1.236992 0.732330 -0.274402 11 1 0 1.803247 1.203787 -1.080164 12 6 0 1.239265 -0.728860 -0.274037 13 1 0 1.807252 -1.198965 -1.079371 14 6 0 0.503065 -1.465613 0.570755 15 1 0 0.007709 -1.056575 1.443360 16 1 0 0.400038 -2.536976 0.484616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081634 0.000000 3 H 1.082369 1.810478 0.000000 4 C 1.332517 2.127819 2.125527 0.000000 5 H 2.125525 3.099316 2.511288 1.082373 0.000000 6 H 2.127812 2.519795 3.099321 1.081631 1.810486 7 C 3.150189 3.716999 3.709834 2.452642 2.529495 8 H 2.962076 3.220581 3.732274 2.440182 2.935527 9 H 3.880242 4.503793 4.480481 2.879839 2.707463 10 C 3.201737 3.900593 3.364627 2.882137 2.767204 11 H 3.995304 4.820584 3.981987 3.572957 3.135829 12 C 2.881857 3.395729 2.766784 3.202314 3.366117 13 H 3.572676 4.145137 3.135328 3.996374 3.984407 14 C 2.452745 2.533940 2.530496 3.150211 3.710697 15 H 2.440368 2.245073 2.936595 2.961241 3.731893 16 H 2.880156 2.736440 2.709370 3.880473 4.481841 6 7 8 9 10 6 H 0.000000 7 C 2.534709 0.000000 8 H 2.244954 1.083573 0.000000 9 H 2.737676 1.079747 1.806850 0.000000 10 C 3.396586 1.341069 2.138586 2.132875 0.000000 11 H 4.146391 2.120123 3.102060 2.493315 1.091866 12 C 3.900891 2.466560 2.768035 3.459049 1.461192 13 H 4.821367 3.397340 3.834240 4.290839 2.168657 14 C 3.716156 2.932837 2.715376 4.006308 2.466554 15 H 3.218692 2.715327 2.113655 3.740536 2.768036 16 H 4.502860 4.006331 3.740621 5.075202 3.459040 11 12 13 14 15 11 H 0.000000 12 C 2.168649 0.000000 13 H 2.402755 1.091866 0.000000 14 C 3.397308 1.341070 2.120123 0.000000 15 H 3.834236 2.138593 3.102064 1.083572 0.000000 16 H 4.290785 2.132871 2.493307 1.079747 1.806847 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): 4.1724502 3.4026599 2.2304315 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 141.6178960901 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891668904588E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0042 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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.013935369 0.000290775 -0.005292730 2 1 -0.000765110 -0.000038318 -0.000321558 3 1 -0.000682556 -0.000029484 -0.000203385 4 6 -0.013937959 -0.000335485 -0.005292662 5 1 -0.000681348 0.000027289 -0.000202558 6 1 -0.000767239 0.000035708 -0.000322138 7 6 0.011900278 0.004447690 0.004976100 8 1 0.000323200 0.000426406 0.000009441 9 1 0.001748907 0.000442745 0.000753944 10 6 0.001341380 0.000616313 0.000217955 11 1 0.000067499 -0.000135793 -0.000139762 12 6 0.001339242 -0.000611650 0.000215770 13 1 0.000066472 0.000136062 -0.000140337 14 6 0.011908271 -0.004409558 0.004977941 15 1 0.000324705 -0.000425637 0.000009816 16 1 0.001749627 -0.000437063 0.000754162 ------------------------------------------------------------------- Cartesian Forces: Max 0.013937959 RMS 0.004163372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002441835 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35112 # OF POINTS ALONG THE PATH = 31 # 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 -1.659796 -0.668232 -0.319704 2 1 0 -2.034302 -1.264246 0.501360 3 1 0 -1.337235 -1.257322 -1.168362 4 6 0 -1.662188 0.663369 -0.318639 5 1 0 -1.341921 1.254963 -1.166429 6 1 0 -2.038690 1.256716 0.503439 7 6 0 0.514182 1.472819 0.576657 8 1 0 0.010235 1.063659 1.443903 9 1 0 0.419638 2.545269 0.495156 10 6 0 1.238827 0.733066 -0.274093 11 1 0 1.804458 1.201751 -1.082284 12 6 0 1.241098 -0.729591 -0.273732 13 1 0 1.808448 -1.196925 -1.081500 14 6 0 0.518455 -1.471162 0.577141 15 1 0 0.012938 -1.063144 1.444010 16 1 0 0.427247 -2.543937 0.496121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081496 0.000000 3 H 1.082264 1.809399 0.000000 4 C 1.331604 2.127574 2.125248 0.000000 5 H 2.125246 3.099569 2.512291 1.082267 0.000000 6 H 2.127568 2.520967 3.099572 1.081492 1.809406 7 C 3.180211 3.740584 3.731824 2.488644 2.555568 8 H 2.983079 3.238466 3.745205 2.462475 2.945973 9 H 3.913392 4.531475 4.507061 2.921953 2.743874 10 C 3.219897 3.912028 3.376013 2.902194 2.780090 11 H 4.009916 4.829612 3.990575 3.590354 3.147954 12 C 2.901908 3.408060 2.779688 3.220470 3.377477 13 H 3.590065 4.156526 3.147461 4.010980 3.992968 14 C 2.488736 2.562251 2.556579 3.180228 3.732666 15 H 2.462657 2.262791 2.947060 2.982252 3.744818 16 H 2.922257 2.774322 2.745774 3.913615 4.508400 6 7 8 9 10 6 H 0.000000 7 C 2.563048 0.000000 8 H 2.262706 1.083278 0.000000 9 H 2.775575 1.079690 1.806350 0.000000 10 C 3.408942 1.340195 2.137813 2.132345 0.000000 11 H 4.157803 2.119051 3.101601 2.492205 1.092143 12 C 3.912342 2.470258 2.771469 3.462758 1.462659 13 H 4.830409 3.398844 3.836857 4.291696 2.168234 14 C 3.739751 2.943984 2.726698 4.018483 2.470255 15 H 3.236603 2.726657 2.126805 3.753182 2.771472 16 H 4.530547 4.018504 3.753257 5.089212 3.462751 11 12 13 14 15 11 H 0.000000 12 C 2.168228 0.000000 13 H 2.398680 1.092143 0.000000 14 C 3.398818 1.340196 2.119051 0.000000 15 H 3.836856 2.137820 3.101605 1.083277 0.000000 16 H 4.291649 2.132341 2.492196 1.079690 1.806348 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): 4.1485393 3.3474628 2.2036824 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 141.2799374685 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000425 0.000001 0.000060 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869571372492E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.09D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.012596217 0.000195004 -0.004728768 2 1 -0.000769484 -0.000029997 -0.000311866 3 1 -0.000675203 -0.000022176 -0.000207679 4 6 -0.012598391 -0.000235275 -0.004728431 5 1 -0.000674253 0.000020069 -0.000206950 6 1 -0.000771245 0.000027375 -0.000312275 7 6 0.010645444 0.003792381 0.004391307 8 1 0.000350100 0.000405163 0.000052029 9 1 0.001615716 0.000370047 0.000672221 10 6 0.001351707 0.000448265 0.000244080 11 1 0.000076425 -0.000119103 -0.000111492 12 6 0.001349755 -0.000443789 0.000242044 13 1 0.000075531 0.000119389 -0.000112008 14 6 0.010652379 -0.003758335 0.004392991 15 1 0.000351474 -0.000404216 0.000052330 16 1 0.001616263 -0.000364802 0.000672467 ------------------------------------------------------------------- Cartesian Forces: Max 0.012598391 RMS 0.003735169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326862 at pt 71 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61244 # OF POINTS ALONG THE PATH = 32 # 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 -1.677945 -0.667899 -0.326465 2 1 0 -2.047870 -1.264758 0.495900 3 1 0 -1.349027 -1.257757 -1.172030 4 6 0 -1.680339 0.662979 -0.325400 5 1 0 -1.353697 1.255362 -1.170085 6 1 0 -2.052287 1.257180 0.497971 7 6 0 0.529431 1.478091 0.582912 8 1 0 0.016416 1.070515 1.445216 9 1 0 0.447275 2.551905 0.506456 10 6 0 1.240892 0.733654 -0.273720 11 1 0 1.805906 1.199773 -1.084194 12 6 0 1.243160 -0.730172 -0.273361 13 1 0 1.809881 -1.194942 -1.083418 14 6 0 0.533714 -1.476385 0.583399 15 1 0 0.019142 -1.069983 1.445327 16 1 0 0.454895 -2.550483 0.507425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081373 0.000000 3 H 1.082174 1.808431 0.000000 4 C 1.330881 2.127388 2.125036 0.000000 5 H 2.125034 3.099740 2.513125 1.082177 0.000000 6 H 2.127383 2.521943 3.099740 1.081370 1.808437 7 C 3.210101 3.764741 3.754103 2.524386 2.582398 8 H 3.005294 3.258217 3.759689 2.485989 2.958239 9 H 3.946829 4.559910 4.534043 2.964248 2.781243 10 C 3.238323 3.924528 3.388268 2.922542 2.794198 11 H 4.024868 4.839649 4.000096 3.608021 3.161259 12 C 2.922250 3.421757 2.793812 3.238892 3.389709 13 H 3.607724 4.169096 3.160774 4.025927 4.002465 14 C 2.524467 2.591722 2.583417 3.210113 3.754926 15 H 2.486166 2.282957 2.959342 3.004474 3.759295 16 H 2.964540 2.813726 2.783135 3.947044 4.535361 6 7 8 9 10 6 H 0.000000 7 C 2.592544 0.000000 8 H 2.282903 1.082991 0.000000 9 H 2.814995 1.079663 1.805942 0.000000 10 C 3.422661 1.339470 2.137184 2.131792 0.000000 11 H 4.170395 2.118040 3.101112 2.490844 1.092418 12 C 3.924855 2.473668 2.775046 3.466060 1.463827 13 H 4.840458 3.400193 3.839636 4.292232 2.167681 14 C 3.763918 2.954479 2.738070 4.029952 2.473666 15 H 3.256377 2.738035 2.140500 3.766012 2.775049 16 H 4.558985 4.029970 3.766078 5.102393 3.466054 11 12 13 14 15 11 H 0.000000 12 C 2.167676 0.000000 13 H 2.394718 1.092418 0.000000 14 C 3.400170 1.339471 2.118039 0.000000 15 H 3.839635 2.137190 3.101115 1.082990 0.000000 16 H 4.292191 2.131788 2.490835 1.079662 1.805941 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): 4.1260198 3.2925936 2.1771381 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 140.9420362536 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849710562103E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.011319319 0.000129431 -0.004193807 2 1 -0.000752333 -0.000022907 -0.000294966 3 1 -0.000648548 -0.000016384 -0.000202852 4 6 -0.011321136 -0.000165505 -0.004193265 5 1 -0.000647806 0.000014402 -0.000202211 6 1 -0.000753771 0.000020346 -0.000295243 7 6 0.009457871 0.003188419 0.003843767 8 1 0.000362518 0.000372022 0.000081684 9 1 0.001459462 0.000300704 0.000587652 10 6 0.001359879 0.000325821 0.000268451 11 1 0.000079227 -0.000103348 -0.000090254 12 6 0.001358142 -0.000321500 0.000266651 13 1 0.000078457 0.000103628 -0.000090703 14 6 0.009463767 -0.003158181 0.003845250 15 1 0.000363738 -0.000370964 0.000081959 16 1 0.001459851 -0.000295985 0.000587885 ------------------------------------------------------------------- Cartesian Forces: Max 0.011321136 RMS 0.003329908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000152 at pt 15 Maximum DWI gradient std dev = 0.002321003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87376 # OF POINTS ALONG THE PATH = 33 # 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 -1.696182 -0.667638 -0.333164 2 1 0 -2.062579 -1.265181 0.490143 3 1 0 -1.361591 -1.258123 -1.175963 4 6 0 -1.698579 0.662659 -0.332098 5 1 0 -1.366247 1.255691 -1.174006 6 1 0 -2.067021 1.257553 0.492209 7 6 0 0.544563 1.483020 0.589040 8 1 0 0.023530 1.077474 1.447140 9 1 0 0.474972 2.558051 0.517434 10 6 0 1.243225 0.734123 -0.273270 11 1 0 1.807539 1.197860 -1.085959 12 6 0 1.245491 -0.730634 -0.272914 13 1 0 1.811500 -1.193023 -1.085192 14 6 0 0.548855 -1.481265 0.589528 15 1 0 0.026279 -1.076921 1.447257 16 1 0 0.482600 -2.556540 0.518408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081267 0.000000 3 H 1.082097 1.807579 0.000000 4 C 1.330300 2.127239 2.124870 0.000000 5 H 2.124868 3.099849 2.513819 1.082100 0.000000 6 H 2.127234 2.522740 3.099848 1.081264 1.807584 7 C 3.239865 3.789403 3.776575 2.559916 2.609828 8 H 3.028582 3.279592 3.775479 2.510661 2.972146 9 H 3.980263 4.588792 4.561112 3.006416 2.819078 10 C 3.257090 3.938065 3.401318 2.943260 2.809396 11 H 4.040154 4.850617 4.010404 3.625963 3.175535 12 C 2.942964 3.436760 2.809024 3.257654 3.402738 13 H 3.625660 4.182747 3.175057 4.041208 4.012751 14 C 2.559988 2.622242 2.610853 3.239871 3.777380 15 H 2.510833 2.305392 2.973264 3.027767 3.775079 16 H 3.006695 2.854179 2.820960 3.980470 4.562412 6 7 8 9 10 6 H 0.000000 7 C 2.623086 0.000000 8 H 2.305369 1.082718 0.000000 9 H 2.855462 1.079659 1.805620 0.000000 10 C 3.437684 1.338862 2.136670 2.131229 0.000000 11 H 4.184065 2.117085 3.100609 2.489322 1.092687 12 C 3.938405 2.476797 2.778674 3.468976 1.464759 13 H 4.851438 3.401380 3.842487 4.292467 2.167037 14 C 3.788589 2.964288 2.749293 4.040635 2.476796 15 H 3.277772 2.749263 2.154397 3.778746 2.778678 16 H 4.587871 4.040652 3.778802 5.114597 3.468972 11 12 13 14 15 11 H 0.000000 12 C 2.167033 0.000000 13 H 2.390887 1.092688 0.000000 14 C 3.401361 1.338864 2.117084 0.000000 15 H 3.842486 2.136675 3.100611 1.082718 0.000000 16 H 4.292432 2.131226 2.489314 1.079659 1.805620 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): 4.1049471 3.2380540 2.1508027 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 140.6051007476 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.831993105865E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0040 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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.010119589 0.000084255 -0.003693953 2 1 -0.000720470 -0.000017047 -0.000273814 3 1 -0.000609567 -0.000011896 -0.000191817 4 6 -0.010121115 -0.000116416 -0.003693254 5 1 -0.000608994 0.000010063 -0.000191259 6 1 -0.000721628 0.000014597 -0.000273988 7 6 0.008346882 0.002639247 0.003339282 8 1 0.000364975 0.000331079 0.000101871 9 1 0.001291448 0.000237723 0.000504551 10 6 0.001367436 0.000237212 0.000287784 11 1 0.000077930 -0.000088433 -0.000074365 12 6 0.001365936 -0.000232975 0.000286241 13 1 0.000077277 0.000088694 -0.000074748 14 6 0.008351740 -0.002612576 0.003340594 15 1 0.000366043 -0.000329968 0.000102116 16 1 0.001291694 -0.000233560 0.000504757 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121115 RMS 0.002951667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 67 Maximum DWI gradient std dev = 0.002372946 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13507 # OF POINTS ALONG THE PATH = 34 # 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 -1.714545 -0.667432 -0.339802 2 1 0 -2.078341 -1.265524 0.484138 3 1 0 -1.374808 -1.258432 -1.180094 4 6 0 -1.716944 0.662394 -0.338735 5 1 0 -1.379453 1.255961 -1.178126 6 1 0 -2.082808 1.257843 0.486201 7 6 0 0.559579 1.487583 0.595039 8 1 0 0.031569 1.084369 1.449643 9 1 0 0.502369 2.563651 0.527989 10 6 0 1.245878 0.734499 -0.272737 11 1 0 1.809323 1.196028 -1.087633 12 6 0 1.248140 -0.731001 -0.272384 13 1 0 1.813270 -1.191185 -1.086874 14 6 0 0.563880 -1.485781 0.595530 15 1 0 0.034340 -1.083791 1.449765 16 1 0 0.510004 -2.562051 0.528968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081176 0.000000 3 H 1.082032 1.806842 0.000000 4 C 1.329829 2.127111 2.124739 0.000000 5 H 2.124738 3.099912 2.514398 1.082034 0.000000 6 H 2.127106 2.523372 3.099910 1.081173 1.806847 7 C 3.269504 3.814515 3.799152 2.595270 2.637728 8 H 3.052840 3.302411 3.792378 2.536465 2.987574 9 H 4.013436 4.617854 4.587992 3.048170 2.856946 10 C 3.276279 3.952643 3.415123 2.964434 2.825600 11 H 4.055783 4.862473 4.021395 3.644197 3.190623 12 C 2.964134 3.453045 2.825240 3.276840 3.416524 13 H 3.643887 4.197410 3.190150 4.056831 4.023721 14 C 2.595334 2.653724 2.638757 3.269505 3.799940 15 H 2.536632 2.329997 2.988705 3.052030 3.791973 16 H 3.048436 2.895259 2.858817 4.013634 4.589274 6 7 8 9 10 6 H 0.000000 7 C 2.654588 0.000000 8 H 2.330001 1.082463 0.000000 9 H 2.896554 1.079672 1.805374 0.000000 10 C 3.453987 1.338349 2.136247 2.130672 0.000000 11 H 4.198745 2.116188 3.100105 2.487722 1.092948 12 C 3.952995 2.479648 2.782264 3.471528 1.465502 13 H 4.863304 3.402407 3.845326 4.292440 2.166336 14 C 3.813709 2.973367 2.760169 4.050462 2.479648 15 H 3.300609 2.760144 2.168161 3.791115 2.782268 16 H 4.616935 4.050477 3.791164 5.125708 3.471525 11 12 13 14 15 11 H 0.000000 12 C 2.166333 0.000000 13 H 2.387216 1.092948 0.000000 14 C 3.402391 1.338350 2.116187 0.000000 15 H 3.845325 2.136251 3.100107 1.082462 0.000000 16 H 4.292410 2.130670 2.487714 1.079671 1.805374 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): 4.0853755 3.1838286 2.1246751 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 140.2697728415 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816296296432E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.009004008 0.000053089 -0.003231996 2 1 -0.000678885 -0.000012353 -0.000250472 3 1 -0.000563334 -0.000008481 -0.000176805 4 6 -0.009005296 -0.000081634 -0.003231184 5 1 -0.000562902 0.000006809 -0.000176321 6 1 -0.000679806 0.000010044 -0.000250566 7 6 0.007316829 0.002145120 0.002880055 8 1 0.000360201 0.000285695 0.000114897 9 1 0.001120843 0.000182806 0.000425990 10 6 0.001373503 0.000173227 0.000300100 11 1 0.000074195 -0.000074317 -0.000062340 12 6 0.001372232 -0.000169037 0.000298822 13 1 0.000073649 0.000074554 -0.000062660 14 6 0.007320698 -0.002121748 0.002881205 15 1 0.000361109 -0.000284569 0.000115115 16 1 0.001120972 -0.000179205 0.000426160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009005296 RMS 0.002602342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441354 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39639 # OF POINTS ALONG THE PATH = 35 # 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 -1.733066 -0.667268 -0.346378 2 1 0 -2.095095 -1.265795 0.477925 3 1 0 -1.388586 -1.258695 -1.184364 4 6 0 -1.735468 0.662172 -0.345309 5 1 0 -1.393221 1.256183 -1.182384 6 1 0 -2.099583 1.258057 0.479985 7 6 0 0.574476 1.491753 0.600910 8 1 0 0.040541 1.091031 1.452703 9 1 0 0.529135 2.568663 0.538043 10 6 0 1.248904 0.734800 -0.272117 11 1 0 1.811236 1.194297 -1.089260 12 6 0 1.251164 -0.731293 -0.271767 13 1 0 1.815171 -1.189448 -1.088508 14 6 0 0.578784 -1.489903 0.601403 15 1 0 0.043334 -1.090425 1.452829 16 1 0 0.536775 -2.566976 0.539026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081099 0.000000 3 H 1.081976 1.806214 0.000000 4 C 1.329443 2.126995 2.124635 0.000000 5 H 2.124633 3.099940 2.514883 1.081978 0.000000 6 H 2.126990 2.523857 3.099938 1.081096 1.806218 7 C 3.299012 3.840027 3.821751 2.630471 2.665983 8 H 3.077985 3.326525 3.810215 2.563391 3.004436 9 H 4.046110 4.646856 4.614435 3.089246 2.894465 10 C 3.295976 3.968284 3.429660 2.986153 2.842754 11 H 4.071778 4.875197 4.032998 3.662749 3.206407 12 C 2.985849 3.470617 2.842405 3.296532 3.431043 13 H 3.662433 4.213042 3.205939 4.072822 4.035307 14 C 2.630526 2.686094 2.667015 3.299008 3.822524 15 H 2.563553 2.356708 3.005578 3.077180 3.809804 16 H 3.089500 2.936587 2.896324 4.046299 4.615700 6 7 8 9 10 6 H 0.000000 7 C 2.686974 0.000000 8 H 2.356737 1.082227 0.000000 9 H 2.937894 1.079696 1.805193 0.000000 10 C 3.471574 1.337911 2.135895 2.130136 0.000000 11 H 4.214392 2.115355 3.099612 2.486117 1.093195 12 C 3.968646 2.482217 2.785726 3.473733 1.466095 13 H 4.876038 3.403277 3.848071 4.292197 2.165614 14 C 3.839228 2.981659 2.770494 4.059364 2.482217 15 H 3.324738 2.770473 2.181458 3.802862 2.785729 16 H 4.645939 4.059376 3.802903 5.135645 3.473731 11 12 13 14 15 11 H 0.000000 12 C 2.165611 0.000000 13 H 2.383748 1.093195 0.000000 14 C 3.403264 1.337913 2.115355 0.000000 15 H 3.848070 2.135898 3.099614 1.082227 0.000000 16 H 4.292172 2.130134 2.486111 1.079696 1.805193 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): 4.0673658 3.1298995 2.0987554 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 139.9365725057 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802478615541E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0038 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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.007974923 0.000031681 -0.002808832 2 1 -0.000631247 -0.000008704 -0.000226359 3 1 -0.000513493 -0.000005915 -0.000159498 4 6 -0.007976019 -0.000056908 -0.002807946 5 1 -0.000513176 0.000004407 -0.000159081 6 1 -0.000631968 0.000006556 -0.000226392 7 6 0.006369553 0.001705329 0.002466271 8 1 0.000349692 0.000238654 0.000122166 9 1 0.000954963 0.000136614 0.000354151 10 6 0.001375721 0.000126963 0.000304358 11 1 0.000069371 -0.000061048 -0.000052913 12 6 0.001374655 -0.000122803 0.000303337 13 1 0.000068922 0.000061258 -0.000053175 14 6 0.006372505 -0.001684984 0.002467268 15 1 0.000350441 -0.000237544 0.000122359 16 1 0.000955002 -0.000133554 0.000354286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976019 RMS 0.002282591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496644 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65770 # OF POINTS ALONG THE PATH = 36 # 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 -1.751776 -0.667139 -0.352887 2 1 0 -2.112790 -1.266003 0.471534 3 1 0 -1.402848 -1.258920 -1.188719 4 6 0 -1.754180 0.661984 -0.351816 5 1 0 -1.407474 1.256367 -1.186728 6 1 0 -2.117297 1.258204 0.473594 7 6 0 0.589238 1.495494 0.606648 8 1 0 0.050450 1.097293 1.456294 9 1 0 0.554970 2.573056 0.547540 10 6 0 1.252361 0.735041 -0.271411 11 1 0 1.813277 1.192694 -1.090865 12 6 0 1.254619 -0.731523 -0.271062 13 1 0 1.817200 -1.187840 -1.090121 14 6 0 0.593552 -1.493597 0.607144 15 1 0 0.053263 -1.096655 1.456426 16 1 0 0.562613 -2.571287 0.548527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.081929 1.805687 0.000000 4 C 1.329126 2.126885 2.124551 0.000000 5 H 2.124550 3.099944 2.515293 1.081931 0.000000 6 H 2.126881 2.524212 3.099941 1.081033 1.805691 7 C 3.328368 3.865885 3.844287 2.665520 2.694483 8 H 3.103929 3.351795 3.828826 2.591418 3.022650 9 H 4.078077 4.675585 4.640225 3.129410 2.931303 10 C 3.316261 3.985020 3.444919 3.008503 2.860823 11 H 4.088178 4.888792 4.045176 3.681657 3.222807 12 C 3.008197 3.489492 2.860484 3.316814 3.446286 13 H 3.681336 4.229621 3.222341 4.089217 4.047469 14 C 2.665568 2.719278 2.695516 3.328359 3.845046 15 H 2.591575 2.385471 3.023802 3.103127 3.828410 16 H 3.129652 2.977830 2.933149 4.078258 4.641475 6 7 8 9 10 6 H 0.000000 7 C 2.720173 0.000000 8 H 2.385523 1.082014 0.000000 9 H 2.979147 1.079727 1.805063 0.000000 10 C 3.490462 1.337538 2.135598 2.129633 0.000000 11 H 4.230986 2.114595 3.099142 2.484574 1.093426 12 C 3.985391 2.484494 2.788969 3.475610 1.466566 13 H 4.889642 3.403997 3.850645 4.291794 2.164902 14 C 3.865093 2.989093 2.780058 4.067273 2.484494 15 H 3.350022 2.780041 2.193950 3.813734 2.788972 16 H 4.674669 4.067283 3.813768 5.144349 3.475608 11 12 13 14 15 11 H 0.000000 12 C 2.164900 0.000000 13 H 2.380538 1.093426 0.000000 14 C 3.403987 1.337539 2.114595 0.000000 15 H 3.850645 2.135601 3.099143 1.082014 0.000000 16 H 4.291774 2.129631 2.484568 1.079726 1.805064 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): 4.0509865 3.0762586 2.0730486 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 139.6059956214 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000237 0.000000 0.000024 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790387192869E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0038 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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.007032007 0.000017131 -0.002424279 2 1 -0.000580306 -0.000005947 -0.000202455 3 1 -0.000462645 -0.000003998 -0.000141159 4 6 -0.007032945 -0.000039332 -0.002423354 5 1 -0.000462421 0.000002652 -0.000140800 6 1 -0.000580865 0.000003971 -0.000202444 7 6 0.005505605 0.001319202 0.002096962 8 1 0.000334270 0.000192312 0.000124486 9 1 0.000799469 0.000099027 0.000290484 10 6 0.001371006 0.000093338 0.000300303 11 1 0.000064523 -0.000048751 -0.000045052 12 6 0.001370123 -0.000089213 0.000299515 13 1 0.000064163 0.000048935 -0.000045260 14 6 0.005507727 -0.001301616 0.002097813 15 1 0.000334859 -0.000191238 0.000124651 16 1 0.000799444 -0.000096473 0.000290589 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032945 RMS 0.001992337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91901 # OF POINTS ALONG THE PATH = 37 # 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 -1.770693 -0.667038 -0.359319 2 1 0 -2.131379 -1.266156 0.464994 3 1 0 -1.417525 -1.259116 -1.193105 4 6 0 -1.773100 0.661823 -0.358245 5 1 0 -1.422144 1.256521 -1.191103 6 1 0 -2.135904 1.258294 0.467055 7 6 0 0.603841 1.498770 0.612248 8 1 0 0.061277 1.102990 1.460379 9 1 0 0.579621 2.576815 0.556452 10 6 0 1.256306 0.735233 -0.270620 11 1 0 1.815471 1.191250 -1.092461 12 6 0 1.258561 -0.731704 -0.270274 13 1 0 1.819383 -1.186390 -1.091722 14 6 0 0.608159 -1.496826 0.612746 15 1 0 0.064106 -1.102318 1.460516 16 1 0 0.587265 -2.574966 0.557443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080985 0.000000 3 H 1.081889 1.805251 0.000000 4 C 1.328863 2.126779 2.124484 0.000000 5 H 2.124483 3.099931 2.515642 1.081891 0.000000 6 H 2.126775 2.524455 3.099928 1.080983 1.805254 7 C 3.357540 3.892033 3.866672 2.700404 2.723119 8 H 3.130562 3.378074 3.848036 2.620489 3.042116 9 H 4.109160 4.703862 4.665181 3.168463 2.967186 10 C 3.337208 4.002886 3.460893 3.031561 2.879778 11 H 4.105034 4.903278 4.057916 3.700973 3.239775 12 C 3.031253 3.509694 2.879447 3.337757 3.462246 13 H 3.700647 4.247146 3.239312 4.106070 4.060196 14 C 2.700445 2.753200 2.724152 3.357526 3.867418 15 H 2.620641 2.416208 3.043275 3.129762 3.847615 16 H 3.168693 3.018702 2.969018 4.109332 4.666415 6 7 8 9 10 6 H 0.000000 7 C 2.754108 0.000000 8 H 2.416281 1.081824 0.000000 9 H 3.020028 1.079760 1.804972 0.000000 10 C 3.510676 1.337220 2.135346 2.129172 0.000000 11 H 4.248523 2.113918 3.098706 2.483149 1.093635 12 C 4.003266 2.486467 2.791909 3.477173 1.466939 13 H 4.904137 3.404576 3.852976 4.291293 2.164232 14 C 3.891246 2.995599 2.788657 4.074130 2.486467 15 H 3.376314 2.788642 2.205310 3.823494 2.791911 16 H 4.702946 4.074138 3.823522 5.151787 3.477172 11 12 13 14 15 11 H 0.000000 12 C 2.164230 0.000000 13 H 2.377643 1.093635 0.000000 14 C 3.404568 1.337220 2.113918 0.000000 15 H 3.852975 2.135347 3.098707 1.081824 0.000000 16 H 4.291276 2.129171 2.483144 1.079760 1.804974 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): 4.0363097 3.0229167 2.0475666 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 139.2785684463 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000178 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779863552032E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0037 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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.006173421 0.000007414 -0.002077551 2 1 -0.000528193 -0.000003913 -0.000179452 3 1 -0.000412626 -0.000002565 -0.000122714 4 6 -0.006174229 -0.000026869 -0.002076617 5 1 -0.000412474 0.000001375 -0.000122408 6 1 -0.000528618 0.000002113 -0.000179407 7 6 0.004724739 0.000986340 0.001770350 8 1 0.000314484 0.000148673 0.000122372 9 1 0.000658481 0.000069362 0.000235763 10 6 0.001356267 0.000068711 0.000288487 11 1 0.000060426 -0.000037603 -0.000037991 12 6 0.001355543 -0.000064642 0.000287898 13 1 0.000060143 0.000037766 -0.000038151 14 6 0.004726135 -0.000971241 0.001771068 15 1 0.000314927 -0.000147654 0.000122513 16 1 0.000658414 -0.000067267 0.000235841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174229 RMS 0.001731004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508132 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18032 # OF POINTS ALONG THE PATH = 38 # 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 -1.789831 -0.666958 -0.365660 2 1 0 -2.150822 -1.266263 0.458333 3 1 0 -1.432554 -1.259287 -1.197472 4 6 0 -1.792239 0.661683 -0.364583 5 1 0 -1.437168 1.256649 -1.195459 6 1 0 -2.155362 1.258335 0.460395 7 6 0 0.618254 1.501547 0.617700 8 1 0 0.072961 1.107973 1.464896 9 1 0 0.602895 2.579934 0.564785 10 6 0 1.260788 0.735387 -0.269755 11 1 0 1.817867 1.189993 -1.094034 12 6 0 1.263041 -0.731845 -0.269410 13 1 0 1.821770 -1.185126 -1.093302 14 6 0 0.622576 -1.499557 0.618200 15 1 0 0.075805 -1.107263 1.465037 16 1 0 0.610539 -2.578010 0.565779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080947 0.000000 3 H 1.081856 1.804896 0.000000 4 C 1.328644 2.126676 2.124431 0.000000 5 H 2.124430 3.099906 2.515942 1.081857 0.000000 6 H 2.126672 2.524603 3.099903 1.080944 1.804898 7 C 3.386485 3.918412 3.888813 2.735092 2.751778 8 H 3.157738 3.405199 3.867648 2.650498 3.062692 9 H 4.139223 4.731545 4.689160 3.206256 3.001899 10 C 3.358876 4.021915 3.477568 3.055389 2.899588 11 H 4.122412 4.918692 4.071230 3.720763 3.257297 12 C 3.055078 3.531243 2.899264 3.359422 3.478909 13 H 3.720433 4.265635 3.256835 4.123445 4.073498 14 C 2.735125 2.787781 2.752809 3.386467 3.889548 15 H 2.650645 2.448797 3.063857 3.156940 3.867222 16 H 3.206473 3.058977 3.003716 4.139387 4.690381 6 7 8 9 10 6 H 0.000000 7 C 2.788699 0.000000 8 H 2.448888 1.081659 0.000000 9 H 3.060311 1.079794 1.804910 0.000000 10 C 3.532234 1.336947 2.135127 2.128763 0.000000 11 H 4.267022 2.113332 3.098315 2.481889 1.093819 12 C 4.022302 2.488122 2.794466 3.478441 1.467234 13 H 4.919559 3.405024 3.854999 4.290756 2.163632 14 C 3.917628 3.001107 2.796102 4.079888 2.488123 15 H 3.403449 2.796090 2.215238 3.831931 2.794467 16 H 4.730629 4.079895 3.831955 5.157949 3.478440 11 12 13 14 15 11 H 0.000000 12 C 2.163630 0.000000 13 H 2.375122 1.093819 0.000000 14 C 3.405018 1.336948 2.113332 0.000000 15 H 3.854998 2.135129 3.098315 1.081659 0.000000 16 H 4.290742 2.128762 2.481886 1.079793 1.804911 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): 4.0234006 2.9699094 2.0223272 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 138.9548593727 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000116 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770748447763E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0037 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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.005396467 0.000001073 -0.001767461 2 1 -0.000476580 -0.000002441 -0.000157845 3 1 -0.000364680 -0.000001482 -0.000104831 4 6 -0.005397161 -0.000018048 -0.001766545 5 1 -0.000364584 0.000000438 -0.000104570 6 1 -0.000476901 0.000000814 -0.000157779 7 6 0.004026013 0.000706375 0.001484006 8 1 0.000290921 0.000109404 0.000116321 9 1 0.000534601 0.000046601 0.000190055 10 6 0.001329010 0.000050485 0.000270262 11 1 0.000057542 -0.000027800 -0.000031243 12 6 0.001328419 -0.000046507 0.000269843 13 1 0.000057326 0.000027950 -0.000031362 14 6 0.004026802 -0.000693502 0.001484603 15 1 0.000291231 -0.000108457 0.000116433 16 1 0.000534508 -0.000044902 0.000190114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397161 RMS 0.001497626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44162 # OF POINTS ALONG THE PATH = 39 # 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 -1.809189 -0.666897 -0.371892 2 1 0 -2.171079 -1.266333 0.451574 3 1 0 -1.447868 -1.259439 -1.201767 4 6 0 -1.811600 0.661562 -0.370811 5 1 0 -1.452478 1.256758 -1.199742 6 1 0 -2.175632 1.258336 0.453640 7 6 0 0.632443 1.503801 0.622991 8 1 0 0.085395 1.112121 1.469754 9 1 0 0.624670 2.582421 0.572572 10 6 0 1.265849 0.735510 -0.268822 11 1 0 1.820546 1.188947 -1.095555 12 6 0 1.268099 -0.731952 -0.268479 13 1 0 1.824441 -1.184074 -1.094827 14 6 0 0.636767 -1.501766 0.623493 15 1 0 0.088250 -1.111370 1.469900 16 1 0 0.632312 -2.580427 0.573569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080918 0.000000 3 H 1.081827 1.804610 0.000000 4 C 1.328462 2.126575 2.124389 0.000000 5 H 2.124389 3.099874 2.516202 1.081828 0.000000 6 H 2.126571 2.524674 3.099871 1.080916 1.804613 7 C 3.415156 3.944967 3.910618 2.769540 2.780338 8 H 3.185281 3.432988 3.887443 2.681282 3.084182 9 H 4.168183 4.758546 4.712067 3.242697 3.035296 10 C 3.381305 4.042130 3.494920 3.080026 2.920207 11 H 4.140389 4.935087 4.085145 3.741105 3.275384 12 C 3.079713 3.554151 2.919888 3.381848 3.496250 13 H 3.740771 4.285125 3.274923 4.141420 4.087403 14 C 2.769566 2.822939 2.781367 3.415132 3.911341 15 H 2.681423 2.483056 3.085350 3.184483 3.887012 16 H 3.242903 3.098504 3.037100 4.168339 4.713276 6 7 8 9 10 6 H 0.000000 7 C 2.823866 0.000000 8 H 2.483165 1.081519 0.000000 9 H 3.099845 1.079825 1.804864 0.000000 10 C 3.555150 1.336714 2.134937 2.128411 0.000000 11 H 4.286521 2.112846 3.097977 2.480833 1.093975 12 C 4.042523 2.489452 2.796579 3.479430 1.467464 13 H 4.935960 3.405353 3.856666 4.290239 2.163126 14 C 3.944186 3.005571 2.802245 4.084522 2.489453 15 H 3.431247 2.802235 2.223493 3.838884 2.796580 16 H 4.757629 4.084527 3.838903 5.162853 3.479430 11 12 13 14 15 11 H 0.000000 12 C 2.163125 0.000000 13 H 2.373025 1.093975 0.000000 14 C 3.405348 1.336715 2.112846 0.000000 15 H 3.856665 2.134938 3.097977 1.081519 0.000000 16 H 4.290228 2.128410 2.480829 1.079825 1.804866 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): 4.0123033 2.9172987 1.9973502 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 138.6354477524 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000052 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762886151712E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.004697863 -0.000002953 -0.001492528 2 1 -0.000426794 -0.000001381 -0.000137989 3 1 -0.000319600 -0.000000644 -0.000087936 4 6 -0.004698462 -0.000011799 -0.001491647 5 1 -0.000319545 -0.000000264 -0.000087713 6 1 -0.000427033 -0.000000076 -0.000137911 7 6 0.003407565 0.000478470 0.001234881 8 1 0.000264356 0.000075764 0.000106974 9 1 0.000428956 0.000029590 0.000152781 10 6 0.001287889 0.000036872 0.000247712 11 1 0.000056003 -0.000019508 -0.000024610 12 6 0.001287416 -0.000033026 0.000247429 13 1 0.000055844 0.000019650 -0.000024696 14 6 0.003407863 -0.000467568 0.001235366 15 1 0.000264554 -0.000074899 0.000107060 16 1 0.000428851 -0.000028228 0.000152828 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698462 RMS 0.001290865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70292 # OF POINTS ALONG THE PATH = 40 # 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 -1.828761 -0.666851 -0.377991 2 1 0 -2.192116 -1.266374 0.444741 3 1 0 -1.463393 -1.259574 -1.205932 4 6 0 -1.831174 0.661454 -0.376907 5 1 0 -1.468000 1.256849 -1.203896 6 1 0 -2.196681 1.258305 0.446811 7 6 0 0.646372 1.505527 0.628101 8 1 0 0.098421 1.115360 1.474832 9 1 0 0.644910 2.584301 0.579864 10 6 0 1.271513 0.735608 -0.267833 11 1 0 1.823612 1.188129 -1.096969 12 6 0 1.273762 -0.732034 -0.267490 13 1 0 1.827500 -1.183248 -1.096245 14 6 0 0.650697 -1.503447 0.628605 15 1 0 0.101285 -1.114566 1.474982 16 1 0 0.652548 -2.582242 0.580864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080899 0.000000 3 H 1.081804 1.804385 0.000000 4 C 1.328308 2.126477 2.124357 0.000000 5 H 2.124357 3.099839 2.516428 1.081805 0.000000 6 H 2.126474 2.524684 3.099836 1.080897 1.804387 7 C 3.443506 3.971658 3.931993 2.803700 2.808670 8 H 3.212984 3.461258 3.907182 2.712620 3.106330 9 H 4.196013 4.784838 4.733855 3.277765 3.067299 10 C 3.404516 4.063548 3.512904 3.105489 2.941572 11 H 4.159051 4.952527 4.099698 3.762092 3.294065 12 C 3.105175 3.578422 2.941257 3.405056 3.514225 13 H 3.761754 4.305677 3.293605 4.160080 4.101949 14 C 2.803719 2.858600 2.809694 3.443477 3.932706 15 H 2.712754 2.518756 3.107498 3.212186 3.906745 16 H 3.277960 3.137221 3.069088 4.196161 4.735052 6 7 8 9 10 6 H 0.000000 7 C 2.859534 0.000000 8 H 2.518880 1.081404 0.000000 9 H 3.138568 1.079853 1.804828 0.000000 10 C 3.579428 1.336516 2.134769 2.128118 0.000000 11 H 4.307080 2.112464 3.097699 2.480001 1.094100 12 C 4.063945 2.490458 2.798210 3.480164 1.467644 13 H 4.953406 3.405576 3.857946 4.289789 2.162729 14 C 3.970880 3.008978 2.807002 4.088043 2.490459 15 H 3.459523 2.806994 2.229928 3.844266 2.798210 16 H 4.783919 4.088047 3.844281 5.166549 3.480163 11 12 13 14 15 11 H 0.000000 12 C 2.162728 0.000000 13 H 2.371380 1.094100 0.000000 14 C 3.405572 1.336517 2.112464 0.000000 15 H 3.857945 2.134770 3.097699 1.081404 0.000000 16 H 4.289780 2.128117 2.479998 1.079852 1.804830 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): 4.0030243 2.8651699 1.9726524 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 138.3208566885 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000011 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756128191495E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.004073834 -0.000005439 -0.001250950 2 1 -0.000379849 -0.000000607 -0.000120126 3 1 -0.000277817 0.000000035 -0.000072261 4 6 -0.004074348 -0.000007328 -0.001250118 5 1 -0.000277792 -0.000000819 -0.000072070 6 1 -0.000380026 -0.000000690 -0.000120041 7 6 0.002866335 0.000300724 0.001019443 8 1 0.000235798 0.000048514 0.000095192 9 1 0.000341314 0.000017241 0.000122828 10 6 0.001233014 0.000026633 0.000223320 11 1 0.000055649 -0.000012816 -0.000018131 12 6 0.001232644 -0.000022959 0.000223150 13 1 0.000055540 0.000012956 -0.000018188 14 6 0.002866262 -0.000291548 0.001019832 15 1 0.000235902 -0.000047741 0.000095252 16 1 0.000341209 -0.000016156 0.000122868 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074348 RMS 0.001109036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334530 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96422 # OF POINTS ALONG THE PATH = 41 # 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 -1.848532 -0.666818 -0.383934 2 1 0 -2.213914 -1.266393 0.437847 3 1 0 -1.479041 -1.259695 -1.209908 4 6 0 -1.850948 0.661358 -0.382846 5 1 0 -1.483647 1.256927 -1.207861 6 1 0 -2.218490 1.258250 0.439922 7 6 0 0.660008 1.506743 0.633008 8 1 0 0.111843 1.117678 1.479988 9 1 0 0.663654 2.585620 0.586715 10 6 0 1.277795 0.735687 -0.266791 11 1 0 1.827187 1.187537 -1.098211 12 6 0 1.280042 -0.732094 -0.266449 13 1 0 1.831070 -1.182648 -1.097490 14 6 0 0.664332 -1.504620 0.633514 15 1 0 0.114711 -1.116840 1.480141 16 1 0 0.671287 -2.583501 0.587717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080888 0.000000 3 H 1.081786 1.804211 0.000000 4 C 1.328178 2.126383 2.124333 0.000000 5 H 2.124333 3.099804 2.516626 1.081786 0.000000 6 H 2.126380 2.524647 3.099801 1.080886 1.804213 7 C 3.471500 3.998475 3.952854 2.837523 2.836629 8 H 3.240633 3.489842 3.926622 2.744254 3.128820 9 H 4.222747 4.810463 4.754518 3.311503 3.097875 10 C 3.428507 4.086180 3.531453 3.131776 2.963589 11 H 4.178485 4.971091 4.114920 3.783819 3.313376 12 C 3.131460 3.604057 2.963278 3.429045 3.532766 13 H 3.783479 4.327374 3.312915 4.179513 4.117165 14 C 2.837534 2.894708 2.837647 3.471467 3.953557 15 H 2.744380 2.555628 3.129987 3.239834 3.926178 16 H 3.311688 3.175157 3.099650 4.222887 4.755705 6 7 8 9 10 6 H 0.000000 7 C 2.895649 0.000000 8 H 2.555768 1.081311 0.000000 9 H 3.176509 1.079876 1.804795 0.000000 10 C 3.605068 1.336348 2.134619 2.127885 0.000000 11 H 4.328782 2.112183 3.097483 2.479399 1.094194 12 C 4.086582 2.491156 2.799355 3.480668 1.467783 13 H 4.971976 3.405706 3.858839 4.289435 2.162449 14 C 3.997698 3.011366 2.810376 4.090508 2.491156 15 H 3.488113 2.810369 2.234520 3.848085 2.799356 16 H 4.809543 4.090511 3.848098 5.169127 3.480668 11 12 13 14 15 11 H 0.000000 12 C 2.162448 0.000000 13 H 2.370189 1.094194 0.000000 14 C 3.405703 1.336348 2.112183 0.000000 15 H 3.858838 2.134620 3.097483 1.081311 0.000000 16 H 4.289428 2.127884 2.479397 1.079876 1.804797 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): 3.9955176 2.8136244 1.9482403 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 138.0114688757 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750336331974E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0036 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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.003520068 -0.000006963 -0.001040584 2 1 -0.000336462 -0.000000005 -0.000104405 3 1 -0.000239501 0.000000626 -0.000057871 4 6 -0.003520512 -0.000004047 -0.001039812 5 1 -0.000239495 -0.000001298 -0.000057708 6 1 -0.000336591 -0.000001143 -0.000104318 7 6 0.002397885 0.000169671 0.000833911 8 1 0.000206401 0.000027856 0.000081982 9 1 0.000270327 0.000008621 0.000098793 10 6 0.001165955 0.000018899 0.000199526 11 1 0.000056115 -0.000007716 -0.000011995 12 6 0.001165680 -0.000015432 0.000199442 13 1 0.000056048 0.000007857 -0.000012027 14 6 0.002397559 -0.000161991 0.000834218 15 1 0.000206431 -0.000027175 0.000082021 16 1 0.000270227 -0.000007761 0.000098827 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520512 RMS 0.000950156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22552 # OF POINTS ALONG THE PATH = 42 # 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 -1.868486 -0.666794 -0.389695 2 1 0 -2.236474 -1.266396 0.430896 3 1 0 -1.494706 -1.259803 -1.213624 4 6 0 -1.870903 0.661272 -0.388603 5 1 0 -1.499311 1.256992 -1.211566 6 1 0 -2.241060 1.258176 0.432977 7 6 0 0.673326 1.507498 0.637680 8 1 0 0.125437 1.119136 1.485069 9 1 0 0.681008 2.586446 0.593159 10 6 0 1.284691 0.735751 -0.265694 11 1 0 1.831403 1.187158 -1.099206 12 6 0 1.286936 -0.732138 -0.265352 13 1 0 1.835282 -1.182258 -1.098486 14 6 0 0.677647 -1.505331 0.638187 15 1 0 0.128305 -1.118253 1.485224 16 1 0 0.688636 -2.584271 0.594163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080883 0.000000 3 H 1.081772 1.804081 0.000000 4 C 1.328068 2.126294 2.124315 0.000000 5 H 2.124314 3.099770 2.516799 1.081772 0.000000 6 H 2.126290 2.524578 3.099768 1.080881 1.804083 7 C 3.499121 4.025442 3.973115 2.870968 2.864056 8 H 3.268029 3.518617 3.945524 2.775907 3.151293 9 H 4.248469 4.835537 4.774078 3.344009 3.127022 10 C 3.453264 4.110041 3.550472 3.158865 2.986140 11 H 4.198776 4.990868 4.130824 3.806387 3.333340 12 C 3.158547 3.631063 2.985830 3.453799 3.551778 13 H 3.806046 4.350321 3.332880 4.199803 4.133066 14 C 2.870972 2.931239 2.865067 3.499082 3.973810 15 H 2.776024 2.593402 3.152456 3.267226 3.945072 16 H 3.344184 3.212432 3.128785 4.248602 4.775256 6 7 8 9 10 6 H 0.000000 7 C 2.932185 0.000000 8 H 2.593556 1.081238 0.000000 9 H 3.213788 1.079894 1.804761 0.000000 10 C 3.632078 1.336205 2.134485 2.127706 0.000000 11 H 4.351733 2.111997 3.097326 2.479014 1.094260 12 C 4.110446 2.491576 2.800048 3.480975 1.467890 13 H 4.991760 3.405760 3.859371 4.289189 2.162280 14 C 4.024666 3.012832 2.812467 4.092026 2.491577 15 H 3.516892 2.812462 2.237391 3.850461 2.800049 16 H 4.834615 4.092029 3.850472 5.170723 3.480975 11 12 13 14 15 11 H 0.000000 12 C 2.162279 0.000000 13 H 2.369420 1.094260 0.000000 14 C 3.405758 1.336206 2.111997 0.000000 15 H 3.859370 2.134485 3.097326 1.081239 0.000000 16 H 4.289184 2.127705 2.479012 1.079894 1.804763 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): 3.9896771 2.7627701 1.9241062 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 137.7074578025 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745384546266E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.003031724 -0.000007943 -0.000858963 2 1 -0.000297066 0.000000525 -0.000090906 3 1 -0.000204646 0.000001195 -0.000044701 4 6 -0.003032111 -0.000001519 -0.000858256 5 1 -0.000204652 -0.000001767 -0.000044563 6 1 -0.000297159 -0.000001537 -0.000090821 7 6 0.001996452 0.000080019 0.000674581 8 1 0.000177323 0.000013422 0.000068363 9 1 0.000213894 0.000002971 0.000079260 10 6 0.001089465 0.000013053 0.000178197 11 1 0.000056951 -0.000004090 -0.000006430 12 6 0.001089275 -0.000009819 0.000178186 13 1 0.000056919 0.000004235 -0.000006442 14 6 0.001995973 -0.000073623 0.000674820 15 1 0.000177301 -0.000012835 0.000068383 16 1 0.000213803 -0.000002288 0.000079292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032111 RMS 0.000812055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 45 Maximum DWI gradient std dev = 0.002247908 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48682 # OF POINTS ALONG THE PATH = 43 # 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 -1.888602 -0.666778 -0.395248 2 1 0 -2.259833 -1.266390 0.423877 3 1 0 -1.510255 -1.259899 -1.216997 4 6 0 -1.891022 0.661193 -0.394151 5 1 0 -1.514861 1.257046 -1.214927 6 1 0 -2.264427 1.258091 0.425966 7 6 0 0.686305 1.507866 0.642079 8 1 0 0.138972 1.119860 1.489921 9 1 0 0.697120 2.586867 0.599198 10 6 0 1.292192 0.735803 -0.264531 11 1 0 1.836390 1.186960 -1.099875 12 6 0 1.294436 -0.732168 -0.264189 13 1 0 1.840268 -1.182047 -1.099156 14 6 0 0.690622 -1.505658 0.642588 15 1 0 0.141837 -1.118932 1.490076 16 1 0 0.704742 -2.584641 0.600206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080885 0.000000 3 H 1.081762 1.803988 0.000000 4 C 1.327974 2.126210 2.124301 0.000000 5 H 2.124301 3.099740 2.516950 1.081763 0.000000 6 H 2.126207 2.524485 3.099737 1.080883 1.803990 7 C 3.526368 4.052633 3.992689 2.904004 2.890763 8 H 3.294995 3.547520 3.963661 2.807308 3.173356 9 H 4.273299 4.860236 4.792565 3.375417 3.154732 10 C 3.478760 4.135162 3.569836 3.186725 3.009068 11 H 4.220001 5.011964 4.147393 3.829892 3.353957 12 C 3.186406 3.659461 3.008760 3.479294 3.571137 13 H 3.829551 4.374651 3.353499 4.221030 4.149635 14 C 2.904001 2.968210 2.891767 3.526324 3.993376 15 H 2.807414 2.631833 3.174512 3.294188 3.963201 16 H 3.375583 3.249243 3.156482 4.273426 4.793735 6 7 8 9 10 6 H 0.000000 7 C 2.969159 0.000000 8 H 2.632002 1.081183 0.000000 9 H 3.250602 1.079907 1.804724 0.000000 10 C 3.660479 1.336085 2.134366 2.127575 0.000000 11 H 4.376065 2.111891 3.097220 2.478815 1.094301 12 C 4.135571 2.491766 2.800358 3.481123 1.467973 13 H 5.012862 3.405755 3.859599 4.289045 2.162207 14 C 4.051857 3.013527 2.813474 4.092760 2.491766 15 H 3.545797 2.813469 2.238794 3.851617 2.800358 16 H 4.859311 4.092762 3.851625 5.171513 3.481123 11 12 13 14 15 11 H 0.000000 12 C 2.162206 0.000000 13 H 2.369011 1.094301 0.000000 14 C 3.405753 1.336085 2.111891 0.000000 15 H 3.859598 2.134366 3.097220 1.081184 0.000000 16 H 4.289041 2.127575 2.478814 1.079907 1.804725 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): 3.9853415 2.7127127 1.9002266 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 137.4087695959 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000175 0.000000 -0.000010 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741159844900E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0035 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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.002603559 -0.000008704 -0.000703370 2 1 -0.000261811 0.000001081 -0.000079664 3 1 -0.000173131 0.000001817 -0.000032576 4 6 -0.002603897 0.000000600 -0.000702728 5 1 -0.000173145 -0.000002300 -0.000032456 6 1 -0.000261877 -0.000001969 -0.000079586 7 6 0.001655264 0.000024770 0.000538147 8 1 0.000149561 0.000004365 0.000055191 9 1 0.000169573 -0.000000351 0.000063057 10 6 0.001006971 0.000008603 0.000160272 11 1 0.000057742 -0.000001729 -0.000001613 12 6 0.001006862 -0.000005618 0.000160323 13 1 0.000057739 0.000001878 -0.000001608 14 6 0.001654710 -0.000019469 0.000538329 15 1 0.000149504 -0.000003869 0.000055195 16 1 0.000169495 0.000000896 0.000063088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603897 RMS 0.000692518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261720 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74812 # OF POINTS ALONG THE PATH = 44 # 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 -1.908864 -0.666769 -0.400564 2 1 0 -2.284064 -1.266378 0.416760 3 1 0 -1.525525 -1.259984 -1.219923 4 6 0 -1.911286 0.661121 -0.399462 5 1 0 -1.530131 1.257090 -1.217842 6 1 0 -2.288666 1.257997 0.418857 7 6 0 0.698928 1.507944 0.646162 8 1 0 0.152225 1.120027 1.494399 9 1 0 0.712154 2.586987 0.604799 10 6 0 1.300283 0.735847 -0.263282 11 1 0 1.842272 1.186901 -1.100145 12 6 0 1.302526 -0.732187 -0.262939 13 1 0 1.846151 -1.181973 -1.099424 14 6 0 0.703241 -1.505695 0.646672 15 1 0 0.155084 -1.119055 1.494553 16 1 0 0.719770 -2.584713 0.605810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080891 0.000000 3 H 1.081758 1.803927 0.000000 4 C 1.327893 2.126132 2.124291 0.000000 5 H 2.124291 3.099714 2.517079 1.081758 0.000000 6 H 2.126129 2.524380 3.099711 1.080890 1.803928 7 C 3.553251 4.080163 4.011470 2.936606 2.916530 8 H 3.321387 3.576554 3.980809 2.838200 3.194582 9 H 4.297374 4.884784 4.809990 3.405868 3.180958 10 C 3.504968 4.161599 3.589386 3.215323 3.032181 11 H 4.242231 5.034504 4.164571 3.854425 3.375186 12 C 3.215003 3.689307 3.031874 3.505501 3.590684 13 H 3.854086 4.400525 3.374731 4.243263 4.166814 14 C 2.936595 3.005682 2.917524 3.553202 4.012150 15 H 2.838294 2.670728 3.195729 3.320573 3.980339 16 H 3.406026 3.285843 3.182696 4.297495 4.811154 6 7 8 9 10 6 H 0.000000 7 C 3.006636 0.000000 8 H 2.670913 1.081143 0.000000 9 H 3.287204 1.079917 1.804683 0.000000 10 C 3.690326 1.335982 2.134261 2.127483 0.000000 11 H 4.401939 2.111845 3.097158 2.478758 1.094323 12 C 4.162012 2.491783 2.800380 3.481154 1.468036 13 H 5.035409 3.405707 3.859599 4.288985 2.162207 14 C 4.079388 3.013642 2.813659 4.092907 2.491784 15 H 3.574830 2.813656 2.239084 3.851849 2.800380 16 H 4.883857 4.092908 3.851856 5.171706 3.481154 11 12 13 14 15 11 H 0.000000 12 C 2.162207 0.000000 13 H 2.368877 1.094323 0.000000 14 C 3.405706 1.335983 2.111845 0.000000 15 H 3.859598 2.134261 3.097158 1.081143 0.000000 16 H 4.288981 2.127482 2.478757 1.079917 1.804685 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): 3.9823138 2.6635497 1.8765676 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 137.1151835371 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737562051494E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.002230055 -0.000009516 -0.000570952 2 1 -0.000230634 0.000001773 -0.000070725 3 1 -0.000144822 0.000002584 -0.000021224 4 6 -0.002230351 0.000002592 -0.000570374 5 1 -0.000144838 -0.000002988 -0.000021123 6 1 -0.000230680 -0.000002551 -0.000070652 7 6 0.001367022 -0.000004211 0.000421839 8 1 0.000123862 -0.000000490 0.000043063 9 1 0.000134939 -0.000001934 0.000049384 10 6 0.000922041 0.000005201 0.000145729 11 1 0.000058187 -0.000000362 0.000002370 12 6 0.000922008 -0.000002469 0.000145831 13 1 0.000058208 0.000000514 0.000002390 14 6 0.001366456 0.000008585 0.000421975 15 1 0.000123782 0.000000902 0.000043053 16 1 0.000134874 0.000002369 0.000049414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230351 RMS 0.000589413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394894 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00942 # OF POINTS ALONG THE PATH = 45 # 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 -1.929252 -0.666766 -0.405615 2 1 0 -2.309294 -1.266365 0.409491 3 1 0 -1.540306 -1.260058 -1.222272 4 6 0 -1.931676 0.661055 -0.404508 5 1 0 -1.544914 1.257124 -1.220180 6 1 0 -2.313902 1.257899 0.411597 7 6 0 0.711180 1.507834 0.649878 8 1 0 0.164983 1.119834 1.498366 9 1 0 0.726265 2.586913 0.609901 10 6 0 1.308949 0.735884 -0.261923 11 1 0 1.849167 1.186934 -1.099944 12 6 0 1.311192 -0.732199 -0.261579 13 1 0 1.853050 -1.181988 -1.099219 14 6 0 0.715487 -1.505547 0.650389 15 1 0 0.167832 -1.118820 1.498518 16 1 0 0.733875 -2.584593 0.610915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080902 0.000000 3 H 1.081759 1.803894 0.000000 4 C 1.327824 2.126061 2.124284 0.000000 5 H 2.124284 3.099693 2.517187 1.081759 0.000000 6 H 2.126059 2.524269 3.099691 1.080901 1.803895 7 C 3.579781 4.108190 4.029313 2.968746 2.941077 8 H 3.347074 3.605778 3.996719 2.868342 3.214512 9 H 4.320818 4.909433 4.826323 3.435492 3.205588 10 C 3.531857 4.189448 3.608920 3.244623 3.055238 11 H 4.265530 5.058643 4.182255 3.880071 3.396936 12 C 3.244304 3.720697 3.054932 3.532390 3.610217 13 H 3.879736 4.428141 3.396484 4.266566 4.184502 14 C 2.968727 3.043770 2.942062 3.579727 4.029987 15 H 2.868420 2.709963 3.215647 3.346251 3.996239 16 H 3.435642 3.322525 3.207315 4.320935 4.827481 6 7 8 9 10 6 H 0.000000 7 C 3.044728 0.000000 8 H 2.710166 1.081113 0.000000 9 H 3.323887 1.079925 1.804641 0.000000 10 C 3.721717 1.335895 2.134172 2.127418 0.000000 11 H 4.429553 2.111841 3.097126 2.478794 1.094332 12 C 4.189864 2.491690 2.800219 3.481109 1.468084 13 H 5.059556 3.405636 3.859456 4.288980 2.162254 14 C 4.107414 3.013384 2.813315 4.092674 2.491690 15 H 3.604052 2.813313 2.238656 3.851486 2.800219 16 H 4.908504 4.092676 3.851491 5.171512 3.481109 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.368925 1.094332 0.000000 14 C 3.405635 1.335896 2.111841 0.000000 15 H 3.859455 2.134172 3.097126 1.081114 0.000000 16 H 4.288978 2.127418 2.478793 1.079925 1.804643 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): 3.9803946 2.6153698 1.8530953 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 136.8264478860 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734502824666E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.001905705 -0.000010649 -0.000458866 2 1 -0.000203272 0.000002749 -0.000064185 3 1 -0.000119595 0.000003623 -0.000010271 4 6 -0.001905967 0.000004750 -0.000458348 5 1 -0.000119610 -0.000003960 -0.000010186 6 1 -0.000203301 -0.000003427 -0.000064121 7 6 0.001124488 -0.000015294 0.000323401 8 1 0.000100686 -0.000002437 0.000032282 9 1 0.000107819 -0.000002340 0.000037797 10 6 0.000837912 0.000002607 0.000133827 11 1 0.000058121 0.000000302 0.000005540 12 6 0.000837951 -0.000000125 0.000133975 13 1 0.000058168 -0.000000148 0.000005576 14 6 0.001123945 0.000018887 0.000323495 15 1 0.000100588 0.000002774 0.000032257 16 1 0.000107771 0.000002688 0.000037828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905967 RMS 0.000500789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 45 Maximum DWI gradient std dev = 0.002831617 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27072 # OF POINTS ALONG THE PATH = 46 # 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 -1.949743 -0.666768 -0.410367 2 1 0 -2.335698 -1.266353 0.401987 3 1 0 -1.554332 -1.260119 -1.223879 4 6 0 -1.952169 0.660993 -0.409254 5 1 0 -1.558943 1.257149 -1.221775 6 1 0 -2.340313 1.257799 0.404102 7 6 0 0.723036 1.507631 0.653176 8 1 0 0.177042 1.119464 1.501692 9 1 0 0.739578 2.586740 0.614430 10 6 0 1.318179 0.735916 -0.260431 11 1 0 1.857187 1.187015 -1.099208 12 6 0 1.320424 -0.732204 -0.260085 13 1 0 1.861078 -1.182047 -1.098477 14 6 0 0.727337 -1.505305 0.653688 15 1 0 0.179877 -1.118410 1.501839 16 1 0 0.747182 -2.584377 0.615449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080917 0.000000 3 H 1.081766 1.803888 0.000000 4 C 1.327764 2.125999 2.124279 0.000000 5 H 2.124279 3.099680 2.517273 1.081767 0.000000 6 H 2.125996 2.524157 3.099678 1.080916 1.803889 7 C 3.605950 4.136899 4.046008 3.000379 2.964053 8 H 3.371914 3.635291 4.011086 2.897491 3.232626 9 H 4.343727 4.934448 4.841459 3.464380 3.228414 10 C 3.559398 4.218850 3.628183 3.274590 3.077937 11 H 4.289957 5.084573 4.200294 3.906909 3.419047 12 C 3.274272 3.753782 3.077631 3.559932 3.629480 13 H 3.906580 4.457738 3.418603 4.291001 4.202550 14 C 3.000352 3.082634 2.965027 3.605891 4.046676 15 H 2.897550 2.749487 3.233745 3.371079 4.010592 16 H 3.464524 3.359598 3.230132 4.343839 4.842615 6 7 8 9 10 6 H 0.000000 7 C 3.083595 0.000000 8 H 2.749712 1.081093 0.000000 9 H 3.360959 1.079931 1.804599 0.000000 10 C 3.754801 1.335821 2.134099 2.127372 0.000000 11 H 4.459143 2.111858 3.097116 2.478878 1.094334 12 C 4.219271 2.491541 2.799974 3.481027 1.468122 13 H 5.085497 3.405554 3.859250 4.289006 2.162324 14 C 4.136123 3.012940 2.812712 4.092252 2.491542 15 H 3.633559 2.812710 2.237876 3.850830 2.799973 16 H 4.933518 4.092253 3.850834 5.171122 3.481027 11 12 13 14 15 11 H 0.000000 12 C 2.162324 0.000000 13 H 2.369066 1.094334 0.000000 14 C 3.405554 1.335821 2.111858 0.000000 15 H 3.859249 2.134099 3.097116 1.081093 0.000000 16 H 4.289004 2.127372 2.478877 1.079931 1.804600 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): 3.9794194 2.5682578 1.8297884 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 136.5424635320 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000287 0.000000 -0.000020 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731904326506E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.001625226 -0.000012443 -0.000364396 2 1 -0.000179296 0.000004220 -0.000060281 3 1 -0.000097398 0.000005134 0.000000811 4 6 -0.001625465 0.000007429 -0.000363932 5 1 -0.000097407 -0.000005415 0.000000882 6 1 -0.000179310 -0.000004808 -0.000060226 7 6 0.000920925 -0.000016042 0.000240854 8 1 0.000080242 -0.000002673 0.000022896 9 1 0.000086427 -0.000002077 0.000028084 10 6 0.000757192 0.000000686 0.000123580 11 1 0.000057495 0.000000527 0.000008011 12 6 0.000757307 0.000001557 0.000123772 13 1 0.000057563 -0.000000373 0.000008060 14 6 0.000920422 0.000018977 0.000240912 15 1 0.000080135 0.000002941 0.000022857 16 1 0.000086394 0.000002359 0.000028116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625465 RMS 0.000424906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003985739 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53201 # OF POINTS ALONG THE PATH = 47 # 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 -1.970304 -0.666773 -0.414777 2 1 0 -2.363514 -1.266347 0.394126 3 1 0 -1.567262 -1.260168 -1.224526 4 6 0 -1.972733 0.660936 -0.413659 5 1 0 -1.571876 1.257164 -1.222410 6 1 0 -2.368135 1.257700 0.396251 7 6 0 0.734461 1.507405 0.656001 8 1 0 0.188203 1.119057 1.504247 9 1 0 0.752174 2.586539 0.618321 10 6 0 1.327969 0.735945 -0.258790 11 1 0 1.866442 1.187111 -1.097875 12 6 0 1.330216 -0.732204 -0.258441 13 1 0 1.870345 -1.182119 -1.097133 14 6 0 0.738756 -1.505043 0.656514 15 1 0 0.191021 -1.117965 1.504387 16 1 0 0.759775 -2.584136 0.619345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080938 0.000000 3 H 1.081782 1.803909 0.000000 4 C 1.327712 2.125945 2.124277 0.000000 5 H 2.124277 3.099675 2.517337 1.081782 0.000000 6 H 2.125943 2.524051 3.099673 1.080937 1.803910 7 C 3.631718 4.166500 4.061253 3.031432 2.985002 8 H 3.395732 3.665212 4.023502 2.925386 3.248324 9 H 4.366145 4.960091 4.855206 3.492571 3.249113 10 C 3.587555 4.250002 3.646845 3.305185 3.099893 11 H 4.315568 5.112538 4.218476 3.935006 3.441286 12 C 3.304868 3.788772 3.099588 3.588092 3.648144 13 H 3.934688 4.489600 3.440852 4.316623 4.220744 14 C 3.031396 3.122483 2.985966 3.631653 4.061916 15 H 2.925421 2.789327 3.249422 3.394881 4.022991 16 H 3.492709 3.397385 3.250823 4.366255 4.856361 6 7 8 9 10 6 H 0.000000 7 C 3.123447 0.000000 8 H 2.789577 1.081079 0.000000 9 H 3.398743 1.079937 1.804558 0.000000 10 C 3.789788 1.335757 2.134043 2.127338 0.000000 11 H 4.490995 2.111883 3.097120 2.478976 1.094334 12 C 4.250428 2.491381 2.799719 3.480934 1.468150 13 H 5.113474 3.405474 3.859040 4.289041 2.162396 14 C 4.165724 3.012451 2.812056 4.091783 2.491381 15 H 3.663471 2.812055 2.237024 3.850111 2.799719 16 H 4.959162 4.091783 3.850114 5.170681 3.480934 11 12 13 14 15 11 H 0.000000 12 C 2.162396 0.000000 13 H 2.369233 1.094334 0.000000 14 C 3.405474 1.335757 2.111883 0.000000 15 H 3.859038 2.134043 3.097120 1.081079 0.000000 16 H 4.289040 2.127337 2.478975 1.079937 1.804560 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): 3.9792913 2.5223030 1.8066502 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 136.2634671841 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729697856266E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.001383722 -0.000015392 -0.000285032 2 1 -0.000158097 0.000006514 -0.000059485 3 1 -0.000078323 0.000007426 0.000012780 4 6 -0.001383945 0.000011137 -0.000284618 5 1 -0.000078322 -0.000007663 0.000012837 6 1 -0.000158096 -0.000007018 -0.000059438 7 6 0.000750422 -0.000012335 0.000172282 8 1 0.000062574 -0.000002119 0.000014771 9 1 0.000069371 -0.000001560 0.000020114 10 6 0.000681716 -0.000000588 0.000114193 11 1 0.000056327 0.000000512 0.000009966 12 6 0.000681909 0.000002606 0.000114430 13 1 0.000056414 -0.000000358 0.000010032 14 6 0.000749960 0.000014722 0.000172302 15 1 0.000062457 0.000002330 0.000014718 16 1 0.000069353 0.000001785 0.000020148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383945 RMS 0.000360235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006576821 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79329 # OF POINTS ALONG THE PATH = 48 # 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 -1.990885 -0.666783 -0.418797 2 1 0 -2.393041 -1.266347 0.385739 3 1 0 -1.578666 -1.260202 -1.223929 4 6 0 -1.993317 0.660882 -0.417673 5 1 0 -1.583283 1.257169 -1.221801 6 1 0 -2.397668 1.257603 0.387874 7 6 0 0.745402 1.507200 0.658298 8 1 0 0.198263 1.118696 1.505894 9 1 0 0.764088 2.586356 0.621522 10 6 0 1.338315 0.735971 -0.256993 11 1 0 1.877037 1.187202 -1.095885 12 6 0 1.340566 -0.732199 -0.256640 13 1 0 1.880959 -1.182180 -1.095128 14 6 0 0.749689 -1.504803 0.658810 15 1 0 0.201057 -1.117569 1.506022 16 1 0 0.771687 -2.583914 0.622553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080965 0.000000 3 H 1.081808 1.803961 0.000000 4 C 1.327667 2.125902 2.124276 0.000000 5 H 2.124276 3.099682 2.517377 1.081809 0.000000 6 H 2.125900 2.523955 3.099680 1.080964 1.803962 7 C 3.656994 4.197222 4.074627 3.061789 3.003342 8 H 3.418295 3.695678 4.033431 2.951732 3.260890 9 H 4.388058 4.986620 4.867257 3.520037 3.267220 10 C 3.616279 4.283154 3.664485 3.336350 3.120615 11 H 4.342410 5.142828 4.236516 3.964420 3.463317 12 C 3.336037 3.825936 3.120312 3.616819 3.665790 13 H 3.964118 4.524061 3.462900 4.343482 4.238802 14 C 3.061742 3.163572 3.004293 3.656923 4.075285 15 H 2.951736 2.829579 3.261961 3.417421 4.032899 16 H 3.520171 3.436215 3.268924 4.388167 4.868413 6 7 8 9 10 6 H 0.000000 7 C 3.164540 0.000000 8 H 2.829862 1.081071 0.000000 9 H 3.437569 1.079944 1.804521 0.000000 10 C 3.826947 1.335702 2.134003 2.127310 0.000000 11 H 4.525439 2.111908 3.097132 2.479067 1.094335 12 C 4.283585 2.491233 2.799499 3.480848 1.468172 13 H 5.143781 3.405402 3.858862 4.289073 2.162461 14 C 4.196445 3.012006 2.811471 4.091354 2.491234 15 H 3.693923 2.811470 2.236267 3.849468 2.799499 16 H 4.985693 4.091354 3.849471 5.170275 3.480848 11 12 13 14 15 11 H 0.000000 12 C 2.162461 0.000000 13 H 2.369386 1.094335 0.000000 14 C 3.405401 1.335702 2.111908 0.000000 15 H 3.858860 2.134003 3.097132 1.081071 0.000000 16 H 4.289072 2.127310 2.479066 1.079944 1.804523 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): 3.9799981 2.4776122 1.7837162 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 135.9901754212 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727822578924E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 13 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.001176769 -0.000020253 -0.000218511 2 1 -0.000138833 0.000010141 -0.000062635 3 1 -0.000062693 0.000010993 0.000026746 4 6 -0.001176985 0.000016648 -0.000218136 5 1 -0.000062678 -0.000011203 0.000026789 6 1 -0.000138813 -0.000010561 -0.000062602 7 6 0.000608000 -0.000007999 0.000115665 8 1 0.000047614 -0.000001352 0.000007660 9 1 0.000055635 -0.000001056 0.000013727 10 6 0.000612570 -0.000001164 0.000105321 11 1 0.000054658 0.000000368 0.000011643 12 6 0.000612845 0.000002971 0.000105608 13 1 0.000054764 -0.000000214 0.000011730 14 6 0.000607565 0.000009932 0.000115645 15 1 0.000047490 0.000001511 0.000007585 16 1 0.000055630 0.000001239 0.000013764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176985 RMS 0.000305454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011480778 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05455 # OF POINTS ALONG THE PATH = 49 # 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 -2.011411 -0.666795 -0.422365 2 1 0 -2.424637 -1.266356 0.376592 3 1 0 -1.588004 -1.260219 -1.221723 4 6 0 -2.013845 0.660831 -0.421235 5 1 0 -1.592625 1.257164 -1.219583 6 1 0 -2.429269 1.257509 0.378739 7 6 0 0.755785 1.507033 0.660008 8 1 0 0.207008 1.118413 1.506489 9 1 0 0.775308 2.586207 0.623995 10 6 0 1.349212 0.735995 -0.255044 11 1 0 1.889070 1.187279 -1.093180 12 6 0 1.351468 -0.732192 -0.254685 13 1 0 1.893020 -1.182223 -1.092402 14 6 0 0.760064 -1.504603 0.660519 15 1 0 0.209771 -1.117256 1.506600 16 1 0 0.782907 -2.583729 0.625034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081001 0.000000 3 H 1.081849 1.804052 0.000000 4 C 1.327629 2.125871 2.124278 0.000000 5 H 2.124277 3.099705 2.517388 1.081850 0.000000 6 H 2.125869 2.523871 3.099704 1.081000 1.804053 7 C 3.681634 4.229314 4.085577 3.091277 3.018332 8 H 3.439306 3.726841 4.040185 2.976187 3.269464 9 H 4.409387 5.014289 4.877183 3.546682 3.282110 10 C 3.645491 4.318601 3.680568 3.368000 3.139483 11 H 4.370508 5.175773 4.254036 3.995173 3.484690 12 C 3.367692 3.865594 3.139184 3.646037 3.681881 13 H 3.994896 4.561489 3.484298 4.371602 4.256349 14 C 3.091219 3.206197 3.019269 3.681557 4.086231 15 H 2.976150 2.870410 3.270502 3.438402 4.039625 16 H 3.546815 3.476426 3.283811 4.409498 4.878342 6 7 8 9 10 6 H 0.000000 7 C 3.207170 0.000000 8 H 2.870736 1.081069 0.000000 9 H 3.477772 1.079951 1.804489 0.000000 10 C 3.866597 1.335655 2.133980 2.127289 0.000000 11 H 4.562843 2.111930 3.097153 2.479144 1.094338 12 C 4.319041 2.491110 2.799332 3.480777 1.468189 13 H 5.176749 3.405340 3.858729 4.289098 2.162512 14 C 4.228535 3.011638 2.811004 4.091001 2.491110 15 H 3.725065 2.811003 2.235671 3.848956 2.799331 16 H 5.013367 4.091001 3.848958 5.169942 3.480777 11 12 13 14 15 11 H 0.000000 12 C 2.162512 0.000000 13 H 2.369506 1.094338 0.000000 14 C 3.405340 1.335655 2.111930 0.000000 15 H 3.858728 2.133980 3.097153 1.081070 0.000000 16 H 4.289098 2.127289 2.479144 1.079951 1.804490 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): 3.9816094 2.4343275 1.7610595 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 135.7238850753 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726224319723E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.001000459 -0.000028184 -0.000162834 2 1 -0.000120302 0.000015890 -0.000071107 3 1 -0.000051222 0.000016600 0.000044326 4 6 -0.001000681 0.000025130 -0.000162491 5 1 -0.000051184 -0.000016804 0.000044353 6 1 -0.000120258 -0.000016220 -0.000071088 7 6 0.000489587 -0.000005006 0.000068895 8 1 0.000035255 -0.000000621 0.000001251 9 1 0.000044491 -0.000000703 0.000008700 10 6 0.000550230 -0.000000912 0.000097096 11 1 0.000052519 0.000000130 0.000013312 12 6 0.000550593 0.000002524 0.000097444 13 1 0.000052646 0.000000025 0.000013430 14 6 0.000489163 0.000006566 0.000068830 15 1 0.000035121 0.000000734 0.000001141 16 1 0.000044500 0.000000853 0.000008743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000681 RMS 0.000259477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020533116 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31580 # OF POINTS ALONG THE PATH = 50 # 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 -2.031769 -0.666810 -0.425408 2 1 0 -2.458691 -1.266377 0.366379 3 1 0 -1.594637 -1.260216 -1.217442 4 6 0 -2.034205 0.660783 -0.424272 5 1 0 -1.599262 1.257145 -1.215290 6 1 0 -2.463327 1.257421 0.368538 7 6 0 0.765514 1.506904 0.661067 8 1 0 0.214220 1.118205 1.505881 9 1 0 0.785778 2.586094 0.625709 10 6 0 1.360636 0.736019 -0.252954 11 1 0 1.902615 1.187342 -1.089707 12 6 0 1.362902 -0.732181 -0.252586 13 1 0 1.906604 -1.182248 -1.088898 14 6 0 0.769783 -1.504443 0.661576 15 1 0 0.216942 -1.117024 1.505966 16 1 0 0.793383 -2.583583 0.626759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081051 0.000000 3 H 1.081912 1.804194 0.000000 4 C 1.327596 2.125856 2.124283 0.000000 5 H 2.124283 3.099752 2.517367 1.081912 0.000000 6 H 2.125854 2.523803 3.099750 1.081050 1.804195 7 C 3.705435 4.263030 4.093417 3.119665 3.029069 8 H 3.458413 3.758876 4.042937 2.998356 3.273040 9 H 4.429989 5.043349 4.884433 3.572337 3.292992 10 C 3.675062 4.356652 3.694432 3.399994 3.155734 11 H 4.399834 5.211709 4.270554 4.027235 3.504823 12 C 3.399696 3.908076 3.155441 3.675618 3.695759 13 H 4.026994 4.602251 3.504468 4.400963 4.272904 14 C 3.119593 3.250671 3.029990 3.705351 4.094065 15 H 2.998266 2.912039 3.274030 3.457467 4.042339 16 H 3.572472 3.518354 3.294695 4.430105 4.885600 6 7 8 9 10 6 H 0.000000 7 C 3.251650 0.000000 8 H 2.912420 1.081074 0.000000 9 H 3.519687 1.079960 1.804461 0.000000 10 C 3.909068 1.335616 2.133972 2.127273 0.000000 11 H 4.603568 2.111949 3.097181 2.479210 1.094344 12 C 4.357103 2.491011 2.799215 3.480722 1.468202 13 H 5.212716 3.405290 3.858643 4.289118 2.162552 14 C 4.262249 3.011350 2.810656 4.090726 2.491012 15 H 3.757070 2.810655 2.235230 3.848573 2.799214 16 H 5.042435 4.090726 3.848574 5.169684 3.480722 11 12 13 14 15 11 H 0.000000 12 C 2.162552 0.000000 13 H 2.369593 1.094344 0.000000 14 C 3.405290 1.335616 2.111949 0.000000 15 H 3.858641 2.133971 3.097181 1.081075 0.000000 16 H 4.289117 2.127273 2.479210 1.079960 1.804463 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): 3.9842576 2.3926467 1.7387938 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 135.4665445892 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724854382250E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000851399 -0.000040878 -0.000116279 2 1 -0.000100771 0.000024908 -0.000086905 3 1 -0.000045200 0.000025368 0.000067744 4 6 -0.000851646 0.000038288 -0.000115957 5 1 -0.000045128 -0.000025598 0.000067751 6 1 -0.000100692 -0.000025131 -0.000086907 7 6 0.000391895 -0.000004071 0.000029909 8 1 0.000025369 0.000000037 -0.000004801 9 1 0.000035439 -0.000000541 0.000004778 10 6 0.000494752 0.000000313 0.000089949 11 1 0.000049935 -0.000000224 0.000015262 12 6 0.000495220 0.000001112 0.000090377 13 1 0.000050074 0.000000383 0.000015427 14 6 0.000391464 0.000005336 0.000029785 15 1 0.000025233 0.000000033 -0.000004957 16 1 0.000035456 0.000000664 0.000004825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851646 RMS 0.000221538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036748827 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57700 # OF POINTS ALONG THE PATH = 51 # 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 -2.051796 -0.666826 -0.427846 2 1 0 -2.495562 -1.266410 0.354709 3 1 0 -1.597857 -1.260190 -1.210526 4 6 0 -2.054235 0.660739 -0.426704 5 1 0 -1.602485 1.257112 -1.208362 6 1 0 -2.500203 1.257338 0.356879 7 6 0 0.774474 1.506807 0.661411 8 1 0 0.219687 1.118057 1.503927 9 1 0 0.795415 2.586012 0.626632 10 6 0 1.372536 0.736041 -0.250743 11 1 0 1.917693 1.187393 -1.085424 12 6 0 1.374816 -0.732168 -0.250363 13 1 0 1.921739 -1.182256 -1.084572 14 6 0 0.778732 -1.504318 0.661916 15 1 0 0.222353 -1.116856 1.503976 16 1 0 0.803028 -2.583471 0.627695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081121 0.000000 3 H 1.082002 1.804405 0.000000 4 C 1.327567 2.125859 2.124294 0.000000 5 H 2.124293 3.099830 2.517307 1.082003 0.000000 6 H 2.125858 2.523754 3.099828 1.081120 1.804406 7 C 3.728132 4.298597 4.097362 3.146652 3.034524 8 H 3.475225 3.791960 4.040764 3.017813 3.270498 9 H 4.449662 5.074016 4.888371 3.596763 3.298955 10 C 3.704788 4.397564 3.705314 3.432112 3.168486 11 H 4.430280 5.250901 4.285488 4.060480 3.523015 12 C 3.431828 3.953651 3.168202 3.705358 3.706659 13 H 4.060288 4.646630 3.522711 4.431455 4.287889 14 C 3.146564 3.297269 3.035426 3.728038 4.098003 15 H 3.017651 2.954698 3.271426 3.474222 4.040116 16 H 3.596904 3.562284 3.300664 4.449787 4.889548 6 7 8 9 10 6 H 0.000000 7 C 3.298255 0.000000 8 H 2.955152 1.081086 0.000000 9 H 3.563600 1.079969 1.804440 0.000000 10 C 3.954626 1.335584 2.133978 2.127263 0.000000 11 H 4.647897 2.111968 3.097220 2.479270 1.094353 12 C 4.398029 2.490935 2.799141 3.480682 1.468211 13 H 5.251950 3.405251 3.858594 4.289134 2.162581 14 C 4.297815 3.011128 2.810403 4.090516 2.490935 15 H 3.790111 2.810402 2.234915 3.848294 2.799140 16 H 5.073115 4.090516 3.848295 5.169489 3.480682 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.369652 1.094353 0.000000 14 C 3.405251 1.335584 2.111968 0.000000 15 H 3.858592 2.133978 3.097220 1.081087 0.000000 16 H 4.289134 2.127263 2.479270 1.079969 1.804442 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): 3.9881103 2.3528388 1.7170778 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 135.2207867735 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723668459772E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0035 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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000726685 -0.000060490 -0.000077406 2 1 -0.000077847 0.000038659 -0.000112500 3 1 -0.000046633 0.000038732 0.000099649 4 6 -0.000726985 0.000058285 -0.000077089 5 1 -0.000046508 -0.000039029 0.000099627 6 1 -0.000077718 -0.000038746 -0.000112527 7 6 0.000312280 -0.000005281 -0.000003131 8 1 0.000017838 0.000000684 -0.000010794 9 1 0.000028110 -0.000000559 0.000001711 10 6 0.000445979 0.000002682 0.000084394 11 1 0.000046899 -0.000000733 0.000017746 12 6 0.000446562 -0.000001441 0.000084928 13 1 0.000047047 0.000000904 0.000017979 14 6 0.000311818 0.000006326 -0.000003335 15 1 0.000017703 -0.000000657 -0.000011022 16 1 0.000028139 0.000000664 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726985 RMS 0.000191388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064548921 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83817 # OF POINTS ALONG THE PATH = 52 # 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 -2.071282 -0.666843 -0.429604 2 1 0 -2.535469 -1.266457 0.341126 3 1 0 -1.597002 -1.260136 -1.200361 4 6 0 -2.073724 0.660697 -0.428456 5 1 0 -1.601633 1.257061 -1.198186 6 1 0 -2.540113 1.257263 0.343307 7 6 0 0.782544 1.506734 0.660989 8 1 0 0.223240 1.117951 1.500523 9 1 0 0.804119 2.585953 0.626742 10 6 0 1.384810 0.736063 -0.248438 11 1 0 1.934235 1.187436 -1.080319 12 6 0 1.387110 -0.732154 -0.248043 13 1 0 1.938361 -1.182251 -1.079408 14 6 0 0.786788 -1.504219 0.661488 15 1 0 0.225830 -1.116737 1.500521 16 1 0 0.811747 -2.583384 0.627823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081217 0.000000 3 H 1.082130 1.804700 0.000000 4 C 1.327543 2.125885 2.124312 0.000000 5 H 2.124311 3.099947 2.517203 1.082130 0.000000 6 H 2.125883 2.523725 3.099946 1.081216 1.804701 7 C 3.749421 4.336140 4.096637 3.171898 3.033674 8 H 3.489372 3.826235 4.032785 3.034153 3.260759 9 H 4.468164 5.106416 4.888363 3.619673 3.299085 10 C 3.734373 4.441425 3.712434 3.464036 3.176839 11 H 4.461609 5.293425 4.298215 4.094645 3.538518 12 C 3.463771 4.002402 3.176570 3.734963 3.713804 13 H 4.094524 4.694694 3.538288 4.462848 4.300687 14 C 3.171790 3.346125 3.034553 3.749316 4.097270 15 H 3.033894 2.998563 3.261601 3.488290 4.032067 16 H 3.619826 3.608372 3.300805 4.468302 4.889554 6 7 8 9 10 6 H 0.000000 7 C 3.347120 0.000000 8 H 2.999113 1.081106 0.000000 9 H 3.609660 1.079978 1.804424 0.000000 10 C 4.003353 1.335558 2.133998 2.127260 0.000000 11 H 4.695890 2.111989 3.097270 2.479328 1.094364 12 C 4.441909 2.490875 2.799100 3.480655 1.468218 13 H 5.294532 3.405222 3.858576 4.289150 2.162604 14 C 4.335355 3.010957 2.810221 4.090357 2.490875 15 H 3.824325 2.810221 2.234689 3.848094 2.799099 16 H 5.105535 4.090357 3.848094 5.169343 3.480655 11 12 13 14 15 11 H 0.000000 12 C 2.162604 0.000000 13 H 2.369690 1.094364 0.000000 14 C 3.405222 1.335559 2.111990 0.000000 15 H 3.858574 2.133998 3.097271 1.081107 0.000000 16 H 4.289150 2.127260 2.479328 1.079978 1.804426 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): 3.9933333 2.3152363 1.6961109 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 134.9898094722 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722625887368E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 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=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000623804 -0.000089087 -0.000045069 2 1 -0.000048664 0.000058548 -0.000149936 3 1 -0.000058049 0.000058074 0.000142233 4 6 -0.000624188 0.000087197 -0.000044742 5 1 -0.000057850 -0.000058495 0.000142172 6 1 -0.000048463 -0.000058453 -0.000149999 7 6 0.000248556 -0.000008426 -0.000031607 8 1 0.000012504 0.000001380 -0.000016889 9 1 0.000022233 -0.000000728 -0.000000701 10 6 0.000403640 0.000006209 0.000080759 11 1 0.000043443 -0.000001420 0.000020888 12 6 0.000404360 -0.000005163 0.000081441 13 1 0.000043588 0.000001614 0.000021229 14 6 0.000248041 0.000009326 -0.000031918 15 1 0.000012382 -0.000001397 -0.000017229 16 1 0.000022270 0.000000822 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624188 RMS 0.000169590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106286753 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09930 # OF POINTS ALONG THE PATH = 53 # 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 -2.089989 -0.666861 -0.430633 2 1 0 -2.578339 -1.266516 0.325161 3 1 0 -1.591648 -1.260052 -1.186377 4 6 0 -2.092432 0.660658 -0.429479 5 1 0 -1.596283 1.256991 -1.184192 6 1 0 -2.582987 1.257195 0.327353 7 6 0 0.789629 1.506679 0.659784 8 1 0 0.224816 1.117874 1.495648 9 1 0 0.811807 2.585912 0.626040 10 6 0 1.397305 0.736084 -0.246074 11 1 0 1.952043 1.187473 -1.074431 12 6 0 1.399633 -0.732138 -0.245657 13 1 0 1.956278 -1.182236 -1.073438 14 6 0 0.793854 -1.504142 0.660272 15 1 0 0.227302 -1.116654 1.495572 16 1 0 0.819457 -2.583318 0.627143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081340 0.000000 3 H 1.082297 1.805089 0.000000 4 C 1.327522 2.125933 2.124337 0.000000 5 H 2.124336 3.100108 2.517049 1.082297 0.000000 6 H 2.125931 2.523717 3.100107 1.081340 1.805090 7 C 3.769017 4.375590 4.090671 3.195078 3.025751 8 H 3.500594 3.861739 4.018374 3.047097 3.243038 9 H 4.485255 5.140507 4.883942 3.640786 3.292699 10 C 3.763448 4.488035 3.715181 3.495367 3.180091 11 H 4.493446 5.339034 4.308209 4.129319 3.550704 12 C 3.495130 4.054090 3.179844 3.764065 3.716584 13 H 4.129296 4.746149 3.550577 4.494774 4.310776 14 C 3.194944 3.397124 3.026601 3.768895 4.091291 15 H 3.046706 3.043672 3.243762 3.499403 4.017560 16 H 3.640958 3.656525 3.294437 4.485413 4.885152 6 7 8 9 10 6 H 0.000000 7 C 3.398130 0.000000 8 H 3.044352 1.081134 0.000000 9 H 3.657776 1.079988 1.804415 0.000000 10 C 4.055009 1.335539 2.134031 2.127264 0.000000 11 H 4.747247 2.112013 3.097331 2.479389 1.094377 12 C 4.488546 2.490829 2.799086 3.480639 1.468224 13 H 5.340221 3.405200 3.858583 4.289169 2.162622 14 C 4.374800 3.010824 2.810093 4.090237 2.490829 15 H 3.859743 2.810094 2.234529 3.847951 2.799085 16 H 5.139654 4.090236 3.847950 5.169236 3.480639 11 12 13 14 15 11 H 0.000000 12 C 2.162621 0.000000 13 H 2.369713 1.094378 0.000000 14 C 3.405201 1.335540 2.112014 0.000000 15 H 3.858581 2.134032 3.097333 1.081136 0.000000 16 H 4.289170 2.127264 2.479389 1.079988 1.804417 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): 4.0000446 2.2801772 1.6761075 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 134.7769071182 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000422 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721689612783E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0035 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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000540462 -0.000127338 -0.000018424 2 1 -0.000010775 0.000085025 -0.000199007 3 1 -0.000081587 0.000083837 0.000195385 4 6 -0.000540967 0.000125699 -0.000018066 5 1 -0.000081290 -0.000084445 0.000195275 6 1 -0.000010478 -0.000084693 -0.000199116 7 6 0.000198781 -0.000013010 -0.000056255 8 1 0.000009102 0.000002129 -0.000022983 9 1 0.000017593 -0.000001003 -0.000002608 10 6 0.000367430 0.000010667 0.000078996 11 1 0.000039683 -0.000002251 0.000024565 12 6 0.000368321 -0.000009838 0.000079889 13 1 0.000039814 0.000002484 0.000025071 14 6 0.000198186 0.000013846 -0.000056718 15 1 0.000009005 -0.000002198 -0.000023490 16 1 0.000017644 0.000001090 -0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540967 RMS 0.000157478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 17 Maximum DWI gradient std dev = 0.169858534 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36041 # OF POINTS ALONG THE PATH = 54 # 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 -2.107713 -0.666879 -0.430938 2 1 0 -2.623713 -1.266588 0.306423 3 1 0 -1.581836 -1.259938 -1.168189 4 6 0 -2.110157 0.660622 -0.429779 5 1 0 -1.586473 1.256899 -1.165995 6 1 0 -2.628363 1.257137 0.308624 7 6 0 0.795695 1.506638 0.657833 8 1 0 0.224514 1.117819 1.489397 9 1 0 0.818451 2.585884 0.624574 10 6 0 1.409834 0.736105 -0.243688 11 1 0 1.970791 1.187507 -1.067859 12 6 0 1.412200 -0.732122 -0.243242 13 1 0 1.975179 -1.182213 -1.066751 14 6 0 0.799896 -1.504083 0.658306 15 1 0 0.226858 -1.116599 1.489218 16 1 0 0.826135 -2.583270 0.625707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081484 0.000000 3 H 1.082499 1.805556 0.000000 4 C 1.327504 2.125999 2.124364 0.000000 5 H 2.124364 3.100301 2.516842 1.082499 0.000000 6 H 2.125998 2.523730 3.100300 1.081484 1.805557 7 C 3.786737 4.416630 4.079332 3.215995 3.010555 8 H 3.508862 3.898361 3.997423 3.056625 3.217161 9 H 4.500779 5.176027 4.875010 3.659924 3.279634 10 C 3.791643 4.536838 3.713351 3.525714 3.178007 11 H 4.525329 5.387086 4.315230 4.163999 3.559294 12 C 3.525517 4.108087 3.177793 3.792299 3.714797 13 H 4.164113 4.800264 3.559310 4.526781 4.317926 14 C 3.215828 3.449830 3.011368 3.786593 4.079933 15 H 3.056054 3.089863 3.217721 3.507521 3.996475 16 H 3.660125 3.706352 3.281401 4.500967 4.876246 6 7 8 9 10 6 H 0.000000 7 C 3.450851 0.000000 8 H 3.090719 1.081169 0.000000 9 H 3.707549 1.079999 1.804411 0.000000 10 C 4.108960 1.335525 2.134074 2.127274 0.000000 11 H 4.801226 2.112039 3.097402 2.479451 1.094392 12 C 4.537384 2.490795 2.799092 3.480633 1.468229 13 H 5.388384 3.405186 3.858610 4.289191 2.162636 14 C 4.415832 3.010723 2.810008 4.090148 2.490795 15 H 3.896243 2.810009 2.234419 3.847853 2.799091 16 H 5.175212 4.090148 3.847852 5.169160 3.480633 11 12 13 14 15 11 H 0.000000 12 C 2.162635 0.000000 13 H 2.369724 1.094393 0.000000 14 C 3.405186 1.335525 2.112040 0.000000 15 H 3.858607 2.134075 3.097405 1.081171 0.000000 16 H 4.289191 2.127274 2.479451 1.079999 1.804414 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): 4.0082671 2.2478904 1.6572403 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 134.5845578321 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720827173568E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0035 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=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000474428 -0.000172893 0.000003075 2 1 0.000036255 0.000116490 -0.000255291 3 1 -0.000117350 0.000114443 0.000254733 4 6 -0.000475082 0.000171451 0.000003475 5 1 -0.000116938 -0.000115296 0.000254568 6 1 0.000036664 -0.000115876 -0.000255454 7 6 0.000161103 -0.000018194 -0.000077054 8 1 0.000007227 0.000002860 -0.000028615 9 1 0.000014010 -0.000001312 -0.000004112 10 6 0.000336986 0.000015449 0.000078578 11 1 0.000035860 -0.000003116 0.000028332 12 6 0.000338089 -0.000014881 0.000079774 13 1 0.000035951 0.000003412 0.000029071 14 6 0.000160399 0.000019055 -0.000077729 15 1 0.000007188 -0.000002996 -0.000029362 16 1 0.000014067 0.000001405 -0.000003990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475082 RMS 0.000155818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000392 at pt 19 Maximum DWI gradient std dev = 0.248615357 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62153 # OF POINTS ALONG THE PATH = 55 # 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 -2.124363 -0.666896 -0.430590 2 1 0 -2.670783 -1.266668 0.284692 3 1 0 -1.568185 -1.259795 -1.145724 4 6 0 -2.126809 0.660589 -0.429427 5 1 0 -1.572823 1.256783 -1.143523 6 1 0 -2.675434 1.257088 0.286901 7 6 0 0.800815 1.506609 0.655239 8 1 0 0.222627 1.117783 1.481995 9 1 0 0.824123 2.585869 0.622447 10 6 0 1.422222 0.736126 -0.241313 11 1 0 1.990082 1.187537 -1.060758 12 6 0 1.424640 -0.732105 -0.240827 13 1 0 1.994676 -1.182185 -1.059496 14 6 0 0.804983 -1.504038 0.655690 15 1 0 0.224781 -1.116569 1.481676 16 1 0 0.831852 -2.583237 0.623618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081632 0.000000 3 H 1.082719 1.806062 0.000000 4 C 1.327488 2.126075 2.124386 0.000000 5 H 2.124385 3.100503 2.516583 1.082719 0.000000 6 H 2.126073 2.523761 3.100503 1.081632 1.806063 7 C 3.802606 4.458739 4.063079 3.234691 2.988664 8 H 3.514459 3.935855 3.970490 3.063072 3.183757 9 H 4.514747 5.212531 4.861964 3.677110 3.260440 10 C 3.818712 4.586998 3.707316 3.554815 3.171019 11 H 4.556830 5.436637 4.319481 4.198219 3.564539 12 C 3.554671 4.163462 3.170851 3.819418 3.708817 13 H 4.198515 4.855974 3.564748 4.558446 4.322346 14 C 3.234483 3.503560 2.989427 3.802432 4.063651 15 H 3.062261 3.136811 3.184096 3.512916 3.969364 16 H 3.677353 3.757216 3.262246 4.514973 4.863230 6 7 8 9 10 6 H 0.000000 7 C 3.504602 0.000000 8 H 3.137899 1.081209 0.000000 9 H 3.758344 1.080010 1.804411 0.000000 10 C 4.164276 1.335513 2.134123 2.127288 0.000000 11 H 4.856755 2.112064 3.097477 2.479511 1.094408 12 C 4.587591 2.490770 2.799114 3.480635 1.468234 13 H 5.438084 3.405177 3.858651 4.289214 2.162648 14 C 4.457928 3.010649 2.809958 4.090087 2.490770 15 H 3.933571 2.809960 2.234353 3.847796 2.799114 16 H 5.211768 4.090086 3.847794 5.169112 3.480635 11 12 13 14 15 11 H 0.000000 12 C 2.162647 0.000000 13 H 2.369727 1.094409 0.000000 14 C 3.405177 1.335514 2.112066 0.000000 15 H 3.858649 2.134125 3.097481 1.081212 0.000000 16 H 4.289215 2.127288 2.479512 1.080010 1.804415 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): 4.0178983 2.2183660 1.6395690 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 134.4133540247 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720012535484E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000423453 -0.000220136 0.000019699 2 1 0.000089710 0.000149132 -0.000310291 3 1 -0.000162226 0.000146109 0.000311767 4 6 -0.000424265 0.000218841 0.000020152 5 1 -0.000161696 -0.000147236 0.000311543 6 1 0.000090236 -0.000148215 -0.000310512 7 6 0.000133726 -0.000022934 -0.000093385 8 1 0.000006378 0.000003462 -0.000033128 9 1 0.000011345 -0.000001582 -0.000005258 10 6 0.000311790 0.000019748 0.000078652 11 1 0.000032288 -0.000003869 0.000031548 12 6 0.000313136 -0.000019479 0.000080237 13 1 0.000032324 0.000004247 0.000032586 14 6 0.000132883 0.000023899 -0.000094333 15 1 0.000006413 -0.000003675 -0.000034179 16 1 0.000011410 0.000001687 -0.000005097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424265 RMS 0.000162602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 19 Maximum DWI gradient std dev = 0.333494930 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88270 # OF POINTS ALONG THE PATH = 56 # 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 -2.140016 -0.666913 -0.429723 2 1 0 -2.718566 -1.266753 0.259976 3 1 0 -1.551829 -1.259628 -1.119269 4 6 0 -2.142463 0.660558 -0.428557 5 1 0 -1.556468 1.256646 -1.117062 6 1 0 -2.723218 1.257049 0.262192 7 6 0 0.805164 1.506590 0.652154 8 1 0 0.219597 1.117767 1.473756 9 1 0 0.828991 2.585865 0.619803 10 6 0 1.434360 0.736148 -0.238969 11 1 0 2.009544 1.187565 -1.053307 12 6 0 1.436847 -0.732090 -0.238430 13 1 0 2.014406 -1.182153 -1.051839 14 6 0 0.809290 -1.504006 0.652575 15 1 0 0.221502 -1.116564 1.473248 16 1 0 0.836779 -2.583218 0.621024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081764 0.000000 3 H 1.082936 1.806555 0.000000 4 C 1.327473 2.126147 2.124393 0.000000 5 H 2.124392 3.100685 2.516279 1.082936 0.000000 6 H 2.126146 2.523807 3.100685 1.081763 1.806556 7 C 3.816891 4.501323 4.042934 3.251493 2.961402 8 H 3.517967 3.973915 3.938749 3.067110 3.144206 9 H 4.527369 5.249505 4.845667 3.692614 3.236346 10 C 3.844624 4.637602 3.698023 3.582641 3.160225 11 H 4.587679 5.486658 4.321630 4.231691 3.567250 12 C 3.582568 4.219210 3.160121 3.845397 3.699594 13 H 4.232225 4.912132 3.567714 4.589512 4.324712 14 C 3.251231 3.557554 2.962100 3.816677 4.043467 15 H 3.065983 3.184115 3.144251 3.516156 3.937386 16 H 3.692913 3.808401 3.238203 4.527646 4.846971 6 7 8 9 10 6 H 0.000000 7 C 3.558626 0.000000 8 H 3.185506 1.081250 0.000000 9 H 3.809439 1.080023 1.804413 0.000000 10 C 4.219947 1.335503 2.134177 2.127303 0.000000 11 H 4.912677 2.112086 3.097553 2.479566 1.094423 12 C 4.638258 2.490753 2.799152 3.480643 1.468240 13 H 5.488302 3.405172 3.858705 4.289237 2.162658 14 C 4.500493 3.010598 2.809942 4.090050 2.490753 15 H 3.971406 2.809945 2.234332 3.847777 2.799152 16 H 5.248808 4.090048 3.847773 5.169089 3.480643 11 12 13 14 15 11 H 0.000000 12 C 2.162656 0.000000 13 H 2.369724 1.094425 0.000000 14 C 3.405172 1.335504 2.112089 0.000000 15 H 3.858702 2.134180 3.097559 1.081254 0.000000 16 H 4.289238 2.127303 2.479568 1.080023 1.804419 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): 4.0287194 2.1912896 1.6229977 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 134.2613684943 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719228066461E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0035 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000385315 -0.000262008 0.000031489 2 1 0.000144204 0.000178163 -0.000354385 3 1 -0.000210354 0.000174066 0.000356815 4 6 -0.000386256 0.000260821 0.000031996 5 1 -0.000209718 -0.000175460 0.000356548 6 1 0.000144835 -0.000176958 -0.000354655 7 6 0.000115090 -0.000026377 -0.000104428 8 1 0.000006147 0.000003839 -0.000035943 9 1 0.000009477 -0.000001756 -0.000006061 10 6 0.000291006 0.000022879 0.000078393 11 1 0.000029182 -0.000004381 0.000033643 12 6 0.000292644 -0.000022955 0.000080471 13 1 0.000029149 0.000004864 0.000035057 14 6 0.000114081 0.000027525 -0.000105717 15 1 0.000006275 -0.000004143 -0.000037369 16 1 0.000009553 0.000001879 -0.000005852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386256 RMS 0.000173040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420472720 at pt 88 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 -2.139626 -0.666913 -0.429659 2 1 0 -2.719139 -1.266744 0.258026 3 1 0 -1.550478 -1.259606 -1.117205 4 6 0 -2.142072 0.660559 -0.428493 5 1 0 -1.555116 1.256625 -1.114998 6 1 0 -2.723791 1.257040 0.260242 7 6 0 0.805113 1.506587 0.652206 8 1 0 0.219876 1.117766 1.473996 9 1 0 0.828913 2.585864 0.619845 10 6 0 1.433995 0.736148 -0.239094 11 1 0 2.008874 1.187567 -1.053598 12 6 0 1.436480 -0.732091 -0.238556 13 1 0 2.013728 -1.182156 -1.052133 14 6 0 0.809241 -1.504003 0.652627 15 1 0 0.221789 -1.116561 1.473491 16 1 0 0.836700 -2.583217 0.621064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080992 0.000000 3 H 1.082174 1.804739 0.000000 4 C 1.327475 2.125750 2.123992 0.000000 5 H 2.123991 3.099602 2.516237 1.082174 0.000000 6 H 2.125749 2.523789 3.099602 1.080991 1.804740 7 C 3.816546 4.501899 4.041219 3.251088 2.959084 8 H 3.517987 3.975208 3.937052 3.067133 3.142097 9 H 4.527056 5.249969 4.844222 3.692230 3.234216 10 C 3.843912 4.637588 3.696105 3.581877 3.157988 11 H 4.586768 5.486174 4.319917 4.230703 3.565188 12 C 3.581801 4.219196 3.157881 3.844682 3.697674 13 H 4.231229 4.911588 3.565641 4.588594 4.322991 14 C 3.250828 3.558295 2.959782 3.816333 4.041752 15 H 3.066014 3.185744 3.142149 3.516182 3.935693 16 H 3.692527 3.809054 3.236069 4.527332 4.845522 6 7 8 9 10 6 H 0.000000 7 C 3.559364 0.000000 8 H 3.187126 1.081214 0.000000 9 H 3.810091 1.080024 1.804387 0.000000 10 C 4.219934 1.335472 2.134102 2.127286 0.000000 11 H 4.912140 2.112009 3.097437 2.479506 1.094387 12 C 4.638242 2.490735 2.799094 3.480634 1.468241 13 H 5.487813 3.405123 3.858610 4.289204 2.162640 14 C 4.501071 3.010594 2.809924 4.090046 2.490735 15 H 3.972706 2.809926 2.234327 3.847760 2.799092 16 H 5.249273 4.090045 3.847757 5.169086 3.480634 11 12 13 14 15 11 H 0.000000 12 C 2.162641 0.000000 13 H 2.369728 1.094387 0.000000 14 C 3.405125 1.335472 2.112009 0.000000 15 H 3.858608 2.134102 3.097438 1.081216 0.000000 16 H 4.289206 2.127286 2.479507 1.080024 1.804391 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): 4.0289254 2.1920671 1.6233936 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 134.2726838834 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719213202166E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 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= 2127 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 -0.000388971 -0.000000913 0.000027712 2 1 -0.000103236 0.000000230 -0.000059073 3 1 0.000037608 0.000000801 0.000063652 4 6 -0.000388977 -0.000000271 0.000027799 5 1 0.000037611 -0.000000742 0.000063664 6 1 -0.000103234 -0.000000490 -0.000059059 7 6 0.000104465 -0.000000374 -0.000083299 8 1 -0.000007033 0.000000010 -0.000018230 9 1 0.000009821 0.000000002 -0.000006096 10 6 0.000305458 0.000000592 0.000058756 11 1 0.000041414 0.000000044 0.000016120 12 6 0.000307425 0.000000341 0.000060294 13 1 0.000042061 0.000000085 0.000016628 14 6 0.000103253 0.000000689 -0.000084196 15 1 -0.000007631 -0.000000032 -0.000018694 16 1 0.000009965 0.000000028 -0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388977 RMS 0.000109825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000123 Magnitude of corrector gradient = 0.0007623921 Magnitude of analytic gradient = 0.0007608909 Magnitude of difference = 0.0000048569 Angle between gradients (degrees)= 0.3475 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693350062 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14391 # OF POINTS ALONG THE PATH = 57 # 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 -2.154930 -0.666928 -0.428496 2 1 0 -2.766082 -1.266842 0.232544 3 1 0 -1.534275 -1.259447 -1.089429 4 6 0 -2.157376 0.660528 -0.427327 5 1 0 -1.538912 1.256491 -1.087214 6 1 0 -2.770732 1.257019 0.234768 7 6 0 0.809020 1.506581 0.648752 8 1 0 0.215977 1.117774 1.465036 9 1 0 0.833319 2.585872 0.616804 10 6 0 1.446232 0.736169 -0.236670 11 1 0 2.028883 1.187592 -1.045699 12 6 0 1.448807 -0.732075 -0.236062 13 1 0 2.034095 -1.182119 -1.043959 14 6 0 0.813092 -1.503985 0.649131 15 1 0 0.217560 -1.116582 1.464278 16 1 0 0.841185 -2.583211 0.618087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081840 0.000000 3 H 1.083108 1.806935 0.000000 4 C 1.327459 2.126196 2.124367 0.000000 5 H 2.124366 3.100794 2.515943 1.083108 0.000000 6 H 2.126195 2.523867 3.100794 1.081840 1.806937 7 C 3.830092 4.543838 4.020350 3.266995 2.930684 8 H 3.520202 4.012244 3.903825 3.069676 3.100461 9 H 4.539052 5.286469 4.827339 3.706941 3.209113 10 C 3.869605 4.687836 3.686882 3.609440 3.147259 11 H 4.617843 5.536230 4.322731 4.264381 3.568701 12 C 3.609460 4.274443 3.147243 3.870463 3.688539 13 H 4.265225 4.967730 3.569498 4.619958 4.326091 14 C 3.266665 3.611131 2.931300 3.829824 4.020827 15 H 3.068141 3.231388 3.100122 3.518040 3.902151 16 H 3.707315 3.859255 3.211039 4.539394 4.828688 6 7 8 9 10 6 H 0.000000 7 C 3.612242 0.000000 8 H 3.233168 1.081292 0.000000 9 H 3.860179 1.080037 1.804418 0.000000 10 C 4.275082 1.335494 2.134234 2.127318 0.000000 11 H 4.967970 2.112104 3.097627 2.479612 1.094437 12 C 4.688570 2.490743 2.799204 3.480658 1.468246 13 H 5.538132 3.405170 3.858771 4.289260 2.162667 14 C 4.542977 3.010569 2.809958 4.090035 2.490743 15 H 4.009435 2.809963 2.234356 3.847796 2.799204 16 H 5.285854 4.090033 3.847791 5.169089 3.480657 11 12 13 14 15 11 H 0.000000 12 C 2.162665 0.000000 13 H 2.369717 1.094440 0.000000 14 C 3.405170 1.335495 2.112109 0.000000 15 H 3.858768 2.134238 3.097636 1.081297 0.000000 16 H 4.289261 2.127318 2.479615 1.080037 1.804425 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): 4.0404208 2.1660562 1.6072734 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 134.1242194183 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718464932321E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.73D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000357812 -0.000286017 0.000038281 2 1 0.000186308 0.000194950 -0.000372643 3 1 -0.000247681 0.000189788 0.000375016 4 6 -0.000358785 0.000284910 0.000038832 5 1 -0.000246995 -0.000191382 0.000374753 6 1 0.000186990 -0.000193534 -0.000372927 7 6 0.000104101 -0.000028470 -0.000109791 8 1 0.000006447 0.000003995 -0.000036996 9 1 0.000008307 -0.000001844 -0.000006512 10 6 0.000273217 0.000024827 0.000077493 11 1 0.000026416 -0.000004646 0.000034517 12 6 0.000275208 -0.000025312 0.000080197 13 1 0.000026296 0.000005261 0.000036393 14 6 0.000102897 0.000029886 -0.000111493 15 1 0.000006691 -0.000004407 -0.000038879 16 1 0.000008394 0.000001994 -0.000006242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375016 RMS 0.000179161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462437186 at pt 93 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 -2.154476 -0.666928 -0.428424 2 1 0 -2.766575 -1.266830 0.230368 3 1 0 -1.532882 -1.259423 -1.087131 4 6 0 -2.156921 0.660529 -0.427255 5 1 0 -1.537518 1.256469 -1.084917 6 1 0 -2.771225 1.257009 0.232592 7 6 0 0.808975 1.506579 0.648827 8 1 0 0.216335 1.117772 1.465354 9 1 0 0.833246 2.585871 0.616866 10 6 0 1.445792 0.736169 -0.236828 11 1 0 2.028069 1.187593 -1.046075 12 6 0 1.448365 -0.732076 -0.236221 13 1 0 2.033267 -1.182122 -1.044341 14 6 0 0.813049 -1.503983 0.649208 15 1 0 0.217931 -1.116579 1.464602 16 1 0 0.841109 -2.583210 0.618148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080997 0.000000 3 H 1.082277 1.804954 0.000000 4 C 1.327460 2.125761 2.123930 0.000000 5 H 2.123929 3.099612 2.515897 1.082277 0.000000 6 H 2.125760 2.523844 3.099612 1.080997 1.804955 7 C 3.829705 4.544387 4.018533 3.266541 2.928217 8 H 3.520269 4.013635 3.902051 3.069753 3.098245 9 H 4.538701 5.286907 4.825811 3.706511 3.206851 10 C 3.868762 4.687677 3.684821 3.608536 3.144854 11 H 4.616754 5.535531 4.320873 4.263200 3.566464 12 C 3.608552 4.274270 3.144833 3.869616 3.686474 13 H 4.264032 4.966944 3.567243 4.618857 4.324220 14 C 3.266214 3.611838 2.928835 3.829439 4.019011 15 H 3.068232 3.233138 3.097918 3.518119 3.900385 16 H 3.706882 3.859872 3.208772 4.539041 4.827155 6 7 8 9 10 6 H 0.000000 7 C 3.612944 0.000000 8 H 3.234904 1.081254 0.000000 9 H 3.860796 1.080038 1.804391 0.000000 10 C 4.274911 1.335460 2.134154 2.127299 0.000000 11 H 4.967195 2.112021 3.097504 2.479547 1.094399 12 C 4.688409 2.490724 2.799142 3.480647 1.468248 13 H 5.537423 3.405117 3.858669 4.289223 2.162648 14 C 4.543529 3.010564 2.809940 4.090031 2.490724 15 H 4.010838 2.809943 2.234352 3.847779 2.799140 16 H 5.286292 4.090029 3.847774 5.169086 3.480647 11 12 13 14 15 11 H 0.000000 12 C 2.162649 0.000000 13 H 2.369722 1.094399 0.000000 14 C 3.405120 1.335459 2.112022 0.000000 15 H 3.858667 2.134154 3.097505 1.081256 0.000000 16 H 4.289227 2.127299 2.479547 1.080038 1.804395 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): 4.0406027 2.1669379 1.6077331 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 134.1368149439 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000015 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718447425801E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 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= 2127 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 -0.000361836 -0.000001072 0.000033250 2 1 -0.000098760 0.000000384 -0.000063339 3 1 0.000037650 0.000000951 0.000068706 4 6 -0.000361803 -0.000000037 0.000033364 5 1 0.000037661 -0.000000903 0.000068724 6 1 -0.000098751 -0.000000619 -0.000063320 7 6 0.000092120 -0.000000153 -0.000086320 8 1 -0.000007519 0.000000062 -0.000018326 9 1 0.000008639 0.000000022 -0.000006473 10 6 0.000289451 0.000000613 0.000056093 11 1 0.000039631 0.000000033 0.000015828 12 6 0.000291915 0.000000276 0.000058052 13 1 0.000040441 0.000000092 0.000016477 14 6 0.000090606 0.000000434 -0.000087473 15 1 -0.000008265 -0.000000087 -0.000018918 16 1 0.000008820 0.000000005 -0.000006323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361836 RMS 0.000103677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000175 Magnitude of corrector gradient = 0.0007205077 Magnitude of analytic gradient = 0.0007182949 Magnitude of difference = 0.0000063963 Angle between gradients (degrees)= 0.4780 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.766095711 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40514 # OF POINTS ALONG THE PATH = 58 # 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 -2.169416 -0.666943 -0.427098 2 1 0 -2.812706 -1.266929 0.202745 3 1 0 -1.516783 -1.259259 -1.056941 4 6 0 -2.171859 0.660499 -0.425922 5 1 0 -1.521412 1.256325 -1.054714 6 1 0 -2.817350 1.256995 0.204981 7 6 0 0.812661 1.506581 0.645209 8 1 0 0.212274 1.117802 1.456174 9 1 0 0.837372 2.585889 0.613610 10 6 0 1.457870 0.736191 -0.234406 11 1 0 2.047908 1.187617 -1.038080 12 6 0 1.460561 -0.732061 -0.233706 13 1 0 2.053572 -1.182084 -1.035983 14 6 0 0.816662 -1.503974 0.645535 15 1 0 0.213441 -1.116622 1.455088 16 1 0 0.845339 -2.583214 0.614977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081899 0.000000 3 H 1.083268 1.807286 0.000000 4 C 1.327445 2.126237 2.124330 0.000000 5 H 2.124329 3.100880 2.515590 1.083268 0.000000 6 H 2.126236 2.523930 3.100880 1.081899 1.807287 7 C 3.842764 4.586003 3.996686 3.281849 2.898320 8 H 3.521999 4.050744 3.867273 3.071726 3.054409 9 H 4.550249 5.323165 4.808113 3.720648 3.180394 10 C 3.893985 4.737237 3.675180 3.635566 3.133619 11 H 4.647421 5.584802 4.323723 4.296397 3.570020 12 C 3.635709 4.328670 3.133725 3.894951 3.676941 13 H 4.297644 5.022181 3.571251 4.649898 4.327436 14 C 3.281436 3.663955 2.898841 3.842424 3.997085 15 H 3.069666 3.278494 3.053574 3.519377 3.865192 16 H 3.721124 3.909455 3.182419 4.550673 4.809516 6 7 8 9 10 6 H 0.000000 7 C 3.665115 0.000000 8 H 3.280773 1.081332 0.000000 9 H 3.910233 1.080053 1.804423 0.000000 10 C 4.329180 1.335484 2.134291 2.127330 0.000000 11 H 5.022026 2.112116 3.097697 2.479646 1.094451 12 C 4.738070 2.490740 2.799269 3.480675 1.468254 13 H 5.587036 3.405170 3.858847 4.289279 2.162675 14 C 4.585093 3.010558 2.810006 4.090040 2.490740 15 H 4.047533 2.810012 2.234425 3.847852 2.799270 16 H 5.322649 4.090038 3.847844 5.169110 3.480675 11 12 13 14 15 11 H 0.000000 12 C 2.162673 0.000000 13 H 2.369708 1.094454 0.000000 14 C 3.405171 1.335486 2.112123 0.000000 15 H 3.858844 2.134297 3.097709 1.081339 0.000000 16 H 4.289282 2.127330 2.479650 1.080053 1.804431 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): 4.0526696 2.1419985 1.5921003 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 133.9963696480 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717725357351E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000338939 -0.000303770 0.000040014 2 1 0.000226485 0.000207635 -0.000379652 3 1 -0.000284310 0.000201226 0.000380944 4 6 -0.000339851 0.000302717 0.000040638 5 1 -0.000283614 -0.000203038 0.000380739 6 1 0.000227184 -0.000206000 -0.000379910 7 6 0.000099441 -0.000028520 -0.000108633 8 1 0.000006927 0.000003856 -0.000035828 9 1 0.000007742 -0.000001793 -0.000006587 10 6 0.000257606 0.000024977 0.000075144 11 1 0.000024176 -0.000004565 0.000033694 12 6 0.000260036 -0.000025920 0.000078609 13 1 0.000023963 0.000005331 0.000036114 14 6 0.000098011 0.000030276 -0.000110811 15 1 0.000007296 -0.000004384 -0.000038235 16 1 0.000007848 0.000001973 -0.000006241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380944 RMS 0.000184090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511971074 at pt 91 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 -2.168909 -0.666943 -0.427022 2 1 0 -2.813120 -1.266915 0.200347 3 1 0 -1.515369 -1.259237 -1.054426 4 6 0 -2.171351 0.660500 -0.425846 5 1 0 -1.519998 1.256303 -1.052199 6 1 0 -2.817764 1.256984 0.202583 7 6 0 0.812618 1.506579 0.645307 8 1 0 0.212693 1.117802 1.456564 9 1 0 0.837300 2.585888 0.613691 10 6 0 1.457371 0.736191 -0.234591 11 1 0 2.046979 1.187618 -1.038529 12 6 0 1.460057 -0.732062 -0.233894 13 1 0 2.052622 -1.182088 -1.036442 14 6 0 0.816622 -1.503972 0.645635 15 1 0 0.213880 -1.116620 1.455489 16 1 0 0.845262 -2.583214 0.615056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081002 0.000000 3 H 1.082387 1.805179 0.000000 4 C 1.327446 2.125774 2.123868 0.000000 5 H 2.123866 3.099623 2.515545 1.082386 0.000000 6 H 2.125773 2.523904 3.099624 1.081002 1.805180 7 C 3.842342 4.586528 3.994791 3.281355 2.895732 8 H 3.522107 4.052221 3.865434 3.071850 3.052096 9 H 4.549867 5.323581 4.806522 3.720180 3.178024 10 C 3.893035 4.736951 3.673016 3.634548 3.131091 11 H 4.646186 5.583915 4.321768 4.295060 3.567664 12 C 3.634685 4.328357 3.131190 3.893996 3.674772 13 H 4.296288 5.021184 3.568871 4.648646 4.325461 14 C 3.280946 3.664629 2.896254 3.842004 3.995191 15 H 3.069811 3.280350 3.051281 3.519504 3.863366 16 H 3.720651 3.910036 3.180042 4.550287 4.807919 6 7 8 9 10 6 H 0.000000 7 C 3.665784 0.000000 8 H 3.282607 1.081294 0.000000 9 H 3.910817 1.080054 1.804397 0.000000 10 C 4.328871 1.335449 2.134211 2.127311 0.000000 11 H 5.021045 2.112034 3.097575 2.479580 1.094413 12 C 4.737781 2.490720 2.799208 3.480664 1.468256 13 H 5.586136 3.405117 3.858745 4.289241 2.162656 14 C 4.585622 3.010554 2.809989 4.090038 2.490721 15 H 4.049028 2.809993 2.234423 3.847837 2.799206 16 H 5.323064 4.090035 3.847830 5.169108 3.480664 11 12 13 14 15 11 H 0.000000 12 C 2.162657 0.000000 13 H 2.369713 1.094413 0.000000 14 C 3.405120 1.335449 2.112034 0.000000 15 H 3.858743 2.134211 3.097577 1.081298 0.000000 16 H 4.289247 2.127310 2.479580 1.080054 1.804402 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): 4.0528235 2.1429597 1.5926103 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 134.0099337973 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000017 0.000000 0.000006 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717705789264E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-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= 2127 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 -0.000343197 -0.000001282 0.000033563 2 1 -0.000092331 0.000000575 -0.000065790 3 1 0.000034297 0.000001093 0.000071041 4 6 -0.000343080 0.000000219 0.000033778 5 1 0.000034324 -0.000001064 0.000071077 6 1 -0.000092309 -0.000000783 -0.000065755 7 6 0.000087337 0.000000042 -0.000084293 8 1 -0.000006866 0.000000114 -0.000017609 9 1 0.000008064 0.000000040 -0.000006459 10 6 0.000274436 0.000000631 0.000053584 11 1 0.000037422 0.000000024 0.000015163 12 6 0.000277506 0.000000210 0.000056074 13 1 0.000038431 0.000000096 0.000015986 14 6 0.000085466 0.000000236 -0.000085734 15 1 -0.000007791 -0.000000137 -0.000018358 16 1 0.000008291 -0.000000013 -0.000006267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343197 RMS 0.000098739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006869852 Magnitude of analytic gradient = 0.0006840849 Magnitude of difference = 0.0000079522 Angle between gradients (degrees)= 0.6189 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822276647 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66636 # OF POINTS ALONG THE PATH = 59 # 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 -2.183892 -0.666959 -0.425728 2 1 0 -2.857851 -1.267010 0.171141 3 1 0 -1.500784 -1.259079 -1.022785 4 6 0 -2.186326 0.660469 -0.424539 5 1 0 -1.505394 1.256158 -1.020531 6 1 0 -2.862478 1.256973 0.173404 7 6 0 0.816402 1.506590 0.641703 8 1 0 0.209007 1.117853 1.447501 9 1 0 0.841450 2.585915 0.610382 10 6 0 1.469381 0.736213 -0.232156 11 1 0 2.066522 1.187641 -1.030583 12 6 0 1.472222 -0.732048 -0.231335 13 1 0 2.072775 -1.182050 -1.028012 14 6 0 0.820312 -1.503971 0.641960 15 1 0 0.209636 -1.116683 1.445986 16 1 0 0.849549 -2.583226 0.611863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081913 0.000000 3 H 1.083384 1.807527 0.000000 4 C 1.327431 2.126254 2.124272 0.000000 5 H 2.124271 3.100903 2.515242 1.083384 0.000000 6 H 2.126253 2.523988 3.100902 1.081912 1.807528 7 C 3.855579 4.627572 3.973512 3.296843 2.866439 8 H 3.524274 4.089289 3.830863 3.074306 3.008235 9 H 4.561514 5.359365 4.789288 3.734412 3.152112 10 C 3.918261 4.785446 3.664447 3.661550 3.121084 11 H 4.676688 5.631954 4.325757 4.328039 3.572588 12 C 3.661857 4.381518 3.121366 3.919363 3.666332 13 H 4.329813 5.075062 3.574393 4.679637 4.329920 14 C 3.296330 3.715738 2.866852 3.855139 3.973801 15 H 3.071570 3.325252 3.006767 3.521047 3.828239 16 H 3.735029 3.958721 3.154284 4.562042 4.790755 6 7 8 9 10 6 H 0.000000 7 C 3.716958 0.000000 8 H 3.328167 1.081368 0.000000 9 H 3.959308 1.080070 1.804427 0.000000 10 C 4.381857 1.335474 2.134347 2.127338 0.000000 11 H 5.074390 2.112124 3.097763 2.479665 1.094463 12 C 4.786402 2.490741 2.799345 3.480695 1.468264 13 H 5.634621 3.405173 3.858931 4.289296 2.162685 14 C 4.626586 3.010563 2.810081 4.090063 2.490742 15 H 4.085535 2.810089 2.234537 3.847942 2.799347 16 H 5.358966 4.090059 3.847931 5.169148 3.480695 11 12 13 14 15 11 H 0.000000 12 C 2.162682 0.000000 13 H 2.369700 1.094468 0.000000 14 C 3.405174 1.335475 2.112132 0.000000 15 H 3.858929 2.134356 3.097778 1.081377 0.000000 16 H 4.289299 2.127337 2.479670 1.080070 1.804438 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): 4.0650961 2.1183231 1.5771068 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 133.8712368722 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717015546992E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000326156 -0.000306105 0.000036801 2 1 0.000252630 0.000209797 -0.000366269 3 1 -0.000307547 0.000202198 0.000365854 4 6 -0.000326812 0.000305088 0.000037529 5 1 -0.000306934 -0.000204226 0.000365799 6 1 0.000253263 -0.000207956 -0.000366421 7 6 0.000099935 -0.000027076 -0.000101419 8 1 0.000007650 0.000003498 -0.000032877 9 1 0.000007659 -0.000001663 -0.000006296 10 6 0.000242581 0.000023772 0.000071396 11 1 0.000022147 -0.000004220 0.000031462 12 6 0.000245549 -0.000025254 0.000075800 13 1 0.000021827 0.000005167 0.000034535 14 6 0.000098253 0.000029261 -0.000104140 15 1 0.000008164 -0.000004159 -0.000035899 16 1 0.000007789 0.000001878 -0.000005854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366421 RMS 0.000182852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553142480 at pt 93 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 -2.183347 -0.666959 -0.425643 2 1 0 -2.858211 -1.266995 0.168573 3 1 0 -1.499356 -1.259060 -1.020093 4 6 0 -2.185782 0.660470 -0.424454 5 1 0 -1.503966 1.256138 -1.017838 6 1 0 -2.862839 1.256961 0.170835 7 6 0 0.816357 1.506589 0.641812 8 1 0 0.209455 1.117854 1.447938 9 1 0 0.841375 2.585915 0.610471 10 6 0 1.468846 0.736213 -0.232362 11 1 0 2.065528 1.187642 -1.031083 12 6 0 1.471680 -0.732049 -0.231545 13 1 0 2.071751 -1.182054 -1.028529 14 6 0 0.820272 -1.503970 0.642072 15 1 0 0.210112 -1.116683 1.446438 16 1 0 0.849467 -2.583226 0.611948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081007 0.000000 3 H 1.082497 1.805402 0.000000 4 C 1.327432 2.125785 2.123808 0.000000 5 H 2.123807 3.099637 2.515203 1.082496 0.000000 6 H 2.125785 2.523961 3.099638 1.081007 1.805403 7 C 3.855126 4.628085 3.971558 3.296313 2.863750 8 H 3.524396 4.090826 3.828960 3.074445 3.005825 9 H 4.561103 5.359769 4.787650 3.733910 3.149654 10 C 3.917240 4.785083 3.662221 3.660457 3.118478 11 H 4.675366 5.630952 4.323756 4.326609 3.570176 12 C 3.660756 4.381121 3.118750 3.918335 3.664098 13 H 4.328355 5.073933 3.571947 4.678289 4.327891 14 C 3.295805 3.716396 2.864166 3.854690 3.971848 15 H 3.071740 3.327183 3.004386 3.521196 3.826356 16 H 3.734520 3.959283 3.151816 4.561626 4.789109 6 7 8 9 10 6 H 0.000000 7 C 3.717609 0.000000 8 H 3.330065 1.081333 0.000000 9 H 3.959873 1.080071 1.804404 0.000000 10 C 4.381466 1.335440 2.134273 2.127319 0.000000 11 H 5.073285 2.112045 3.097648 2.479601 1.094428 12 C 4.786034 2.490723 2.799288 3.480684 1.468265 13 H 5.633600 3.405121 3.858835 4.289259 2.162666 14 C 4.627106 3.010561 2.810067 4.090061 2.490723 15 H 4.087099 2.810073 2.234538 3.847930 2.799287 16 H 5.359369 4.090058 3.847920 5.169148 3.480685 11 12 13 14 15 11 H 0.000000 12 C 2.162667 0.000000 13 H 2.369705 1.094428 0.000000 14 C 3.405126 1.335440 2.112046 0.000000 15 H 3.858833 2.134274 3.097650 1.081338 0.000000 16 H 4.289265 2.127318 2.479602 1.080071 1.804411 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): 4.0652267 2.1193317 1.5776481 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 133.8852692266 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716995827582E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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= 2127 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 -0.000330372 -0.000001522 0.000029106 2 1 -0.000084077 0.000000776 -0.000065683 3 1 0.000028146 0.000001202 0.000070020 4 6 -0.000330097 0.000000480 0.000029541 5 1 0.000028202 -0.000001198 0.000070097 6 1 -0.000084029 -0.000000955 -0.000065614 7 6 0.000088630 0.000000195 -0.000077350 8 1 -0.000005226 0.000000156 -0.000016079 9 1 0.000007971 0.000000053 -0.000006062 10 6 0.000259083 0.000000632 0.000050817 11 1 0.000034694 0.000000017 0.000014066 12 6 0.000262899 0.000000156 0.000053972 13 1 0.000035944 0.000000094 0.000015105 14 6 0.000086341 0.000000111 -0.000079106 15 1 -0.000006367 -0.000000172 -0.000017017 16 1 0.000008257 -0.000000024 -0.000005812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330372 RMS 0.000094320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006567938 Magnitude of analytic gradient = 0.0006534651 Magnitude of difference = 0.0000090774 Angle between gradients (degrees)= 0.7386 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856150239 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92752 # OF POINTS ALONG THE PATH = 60 # 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 -2.198733 -0.666976 -0.424564 2 1 0 -2.901177 -1.267082 0.138397 3 1 0 -1.487372 -1.258920 -0.987984 4 6 0 -2.201149 0.660438 -0.423347 5 1 0 -1.491941 1.255999 -0.985671 6 1 0 -2.905769 1.256948 0.140713 7 6 0 0.820540 1.506605 0.638404 8 1 0 0.206672 1.117925 1.439352 9 1 0 0.845828 2.585948 0.607273 10 6 0 1.480848 0.736236 -0.229919 11 1 0 2.084606 1.187664 -1.023369 12 6 0 1.483887 -0.732035 -0.228934 13 1 0 2.091633 -1.182019 -1.020166 14 6 0 0.824332 -1.503971 0.638573 15 1 0 0.206596 -1.116759 1.437269 16 1 0 0.854104 -2.583242 0.608909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081887 0.000000 3 H 1.083455 1.807663 0.000000 4 C 1.327417 2.126248 2.124201 0.000000 5 H 2.124201 3.100873 2.514924 1.083456 0.000000 6 H 2.126246 2.524036 3.100871 1.081886 1.807664 7 C 3.869155 4.668461 3.952179 3.312690 2.836898 8 H 3.527893 4.127890 3.796200 3.078400 2.963965 9 H 4.573353 5.394974 4.771968 3.748844 3.125924 10 C 3.942868 4.832296 3.655904 3.687853 3.111075 11 H 4.705874 5.677457 4.329671 4.359551 3.577399 12 C 3.688386 4.432831 3.111614 3.944143 3.657934 13 H 4.362024 5.126174 3.579975 4.709439 4.334412 14 C 3.312061 3.766393 2.837201 3.868575 3.952306 15 H 3.074791 3.371635 2.961687 3.523855 3.792842 16 H 3.749661 4.006968 3.128322 4.574012 4.773508 6 7 8 9 10 6 H 0.000000 7 C 3.767678 0.000000 8 H 3.375364 1.081398 0.000000 9 H 4.007293 1.080088 1.804430 0.000000 10 C 4.432935 1.335462 2.134402 2.127340 0.000000 11 H 5.124815 2.112126 3.097821 2.479670 1.094475 12 C 4.833402 2.490746 2.799430 3.480715 1.468275 13 H 5.680689 3.405177 3.859021 4.289308 2.162695 14 C 4.667354 3.010578 2.810176 4.090096 2.490746 15 H 4.123392 2.810187 2.234685 3.848059 2.799433 16 H 5.394711 4.090091 3.848044 5.169197 3.480714 11 12 13 14 15 11 H 0.000000 12 C 2.162692 0.000000 13 H 2.369696 1.094481 0.000000 14 C 3.405179 1.335464 2.112136 0.000000 15 H 3.859020 2.134413 3.097840 1.081410 0.000000 16 H 4.289312 2.127339 2.479675 1.080088 1.804444 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): 4.0773145 2.0943610 1.5619818 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 133.7426489003 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000001 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716345432357E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000316474 -0.000295317 0.000029444 2 1 0.000264157 0.000202915 -0.000337215 3 1 -0.000316360 0.000194346 0.000334929 4 6 -0.000316608 0.000294323 0.000030353 5 1 -0.000315961 -0.000196650 0.000335143 6 1 0.000264606 -0.000200824 -0.000337155 7 6 0.000103571 -0.000024191 -0.000088909 8 1 0.000008355 0.000002944 -0.000028382 9 1 0.000007894 -0.000001461 -0.000005687 10 6 0.000227140 0.000021232 0.000065903 11 1 0.000020323 -0.000003629 0.000027873 12 6 0.000230793 -0.000023338 0.000071469 13 1 0.000019893 0.000004788 0.000031724 14 6 0.000101591 0.000026901 -0.000092240 15 1 0.000009023 -0.000003757 -0.000032128 16 1 0.000008058 0.000001719 -0.000005122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337215 RMS 0.000175859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580019630 at pt 99 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 -2.198178 -0.666975 -0.424467 2 1 0 -2.901497 -1.267066 0.135732 3 1 0 -1.485967 -1.258906 -0.985180 4 6 0 -2.200594 0.660440 -0.423250 5 1 0 -1.490537 1.255983 -0.982866 6 1 0 -2.906089 1.256937 0.138048 7 6 0 0.820486 1.506605 0.638511 8 1 0 0.207107 1.117928 1.439794 9 1 0 0.845746 2.585949 0.607356 10 6 0 1.480311 0.736236 -0.230133 11 1 0 2.083617 1.187665 -1.023884 12 6 0 1.483340 -0.732037 -0.229154 13 1 0 2.090604 -1.182022 -1.020704 14 6 0 0.824285 -1.503971 0.638683 15 1 0 0.207068 -1.116761 1.437734 16 1 0 0.854013 -2.583243 0.608987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.082601 1.805612 0.000000 4 C 1.327418 2.125795 2.123757 0.000000 5 H 2.123755 3.099652 2.514893 1.082600 0.000000 6 H 2.125794 2.524008 3.099654 1.081013 1.805613 7 C 3.868683 4.668960 3.950208 3.312137 2.834167 8 H 3.527994 4.129430 3.794251 3.078514 2.961475 9 H 4.572926 5.395367 4.770322 3.748323 3.123433 10 C 3.941833 4.831906 3.653695 3.686746 3.108485 11 H 4.704547 5.676423 4.327717 4.358118 3.575042 12 C 3.687269 4.432402 3.109011 3.943099 3.655714 13 H 4.360553 5.125002 3.577574 4.708078 4.332421 14 C 3.311515 3.767033 2.834476 3.868109 3.950337 15 H 3.074948 3.373570 2.959237 3.523994 3.790920 16 H 3.749130 4.007511 3.125819 4.573577 4.771851 6 7 8 9 10 6 H 0.000000 7 C 3.768310 0.000000 8 H 3.377256 1.081369 0.000000 9 H 4.007842 1.080090 1.804411 0.000000 10 C 4.432515 1.335432 2.134337 2.127323 0.000000 11 H 5.123676 2.112056 3.097720 2.479611 1.094444 12 C 4.833005 2.490729 2.799380 3.480705 1.468276 13 H 5.679628 3.405130 3.858936 4.289273 2.162678 14 C 4.667862 3.010578 2.810168 4.090097 2.490730 15 H 4.124969 2.810175 2.234690 3.848051 2.799379 16 H 5.395103 4.090092 3.848038 5.169199 3.480705 11 12 13 14 15 11 H 0.000000 12 C 2.162680 0.000000 13 H 2.369700 1.094444 0.000000 14 C 3.405136 1.335432 2.112056 0.000000 15 H 3.858935 2.134338 3.097723 1.081375 0.000000 16 H 4.289282 2.127322 2.479611 1.080090 1.804419 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): 4.0774349 2.0953696 1.5625260 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 133.7565706719 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716327235577E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-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= 2127 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 -0.000320343 -0.000001701 0.000020994 2 1 -0.000074651 0.000000918 -0.000062832 3 1 0.000020378 0.000001225 0.000065686 4 6 -0.000319794 0.000000656 0.000021826 5 1 0.000020481 -0.000001251 0.000065831 6 1 -0.000074559 -0.000001069 -0.000062700 7 6 0.000093899 0.000000297 -0.000066323 8 1 -0.000002878 0.000000182 -0.000013854 9 1 0.000008194 0.000000059 -0.000005339 10 6 0.000242347 0.000000604 0.000047393 11 1 0.000031449 0.000000014 0.000012539 12 6 0.000247098 0.000000123 0.000051392 13 1 0.000032998 0.000000084 0.000013847 14 6 0.000091112 0.000000068 -0.000068426 15 1 -0.000004286 -0.000000183 -0.000015019 16 1 0.000008553 -0.000000026 -0.000005014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320343 RMS 0.000089936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006263638 Magnitude of analytic gradient = 0.0006230962 Magnitude of difference = 0.0000093225 Angle between gradients (degrees)= 0.8008 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872911741 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18859 # OF POINTS ALONG THE PATH = 61 # 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 -2.214230 -0.666995 -0.423759 2 1 0 -2.942472 -1.267142 0.105242 3 1 0 -1.477332 -1.258793 -0.953564 4 6 0 -2.216608 0.660406 -0.422487 5 1 0 -1.481825 1.255856 -0.951138 6 1 0 -2.946993 1.256919 0.107664 7 6 0 0.825309 1.506624 0.635464 8 1 0 0.205684 1.118013 1.432031 9 1 0 0.850723 2.585986 0.604415 10 6 0 1.492318 0.736259 -0.227706 11 1 0 2.102022 1.187688 -1.016611 12 6 0 1.495623 -0.732024 -0.226498 13 1 0 2.110088 -1.181992 -1.012549 14 6 0 0.828946 -1.503971 0.635518 15 1 0 0.204665 -1.116841 1.429187 16 1 0 0.859239 -2.583257 0.606270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081830 0.000000 3 H 1.083483 1.807699 0.000000 4 C 1.327404 2.126221 2.124122 0.000000 5 H 2.124124 3.100798 2.514654 1.083485 0.000000 6 H 2.126217 2.524066 3.100793 1.081827 1.807700 7 C 3.883989 4.708618 3.933789 3.329955 2.811237 8 H 3.533581 4.166559 3.764680 3.084824 2.923385 9 H 4.586171 5.429926 4.757044 3.764426 3.103187 10 C 3.968129 4.877687 3.650469 3.714811 3.104651 11 H 4.735119 5.721159 4.336014 4.391079 3.585093 12 C 3.715663 4.482532 3.105572 3.969626 3.652665 13 H 4.394498 5.175429 3.588727 4.739504 4.341510 14 C 3.329192 3.815872 2.811444 3.883207 3.933673 15 H 3.080069 3.417586 2.920063 3.528437 3.760304 16 H 3.765532 4.054158 3.105938 4.586995 4.758664 6 7 8 9 10 6 H 0.000000 7 C 3.817222 0.000000 8 H 3.422370 1.081423 0.000000 9 H 4.054112 1.080107 1.804431 0.000000 10 C 4.482303 1.335449 2.134454 2.127336 0.000000 11 H 5.173136 2.112124 3.097871 2.479659 1.094485 12 C 4.878975 2.490751 2.799517 3.480732 1.468287 13 H 5.725140 3.405181 3.859113 4.289316 2.162708 14 C 4.707320 3.010597 2.810282 4.090132 2.490752 15 H 4.161023 2.810296 2.234856 3.848190 2.799522 16 H 5.429821 4.090125 3.848170 5.169250 3.480731 11 12 13 14 15 11 H 0.000000 12 C 2.162704 0.000000 13 H 2.369697 1.094493 0.000000 14 C 3.405184 1.335452 2.112136 0.000000 15 H 3.859112 2.134467 3.097895 1.081437 0.000000 16 H 4.289321 2.127334 2.479665 1.080107 1.804448 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): 4.0889615 2.0696382 1.5465099 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 133.6056837378 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000001 0.000295 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715723472074E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 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=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.57D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000306513 -0.000273303 0.000019573 2 1 0.000260389 0.000188202 -0.000297199 3 1 -0.000309695 0.000179059 0.000293336 4 6 -0.000305777 0.000272304 0.000020778 5 1 -0.000309682 -0.000181761 0.000293957 6 1 0.000260488 -0.000185746 -0.000296787 7 6 0.000107921 -0.000020267 -0.000072934 8 1 0.000008855 0.000002275 -0.000022940 9 1 0.000008229 -0.000001223 -0.000004869 10 6 0.000210433 0.000017696 0.000058685 11 1 0.000018614 -0.000002868 0.000023284 12 6 0.000214993 -0.000020534 0.000065721 13 1 0.000018084 0.000004276 0.000028083 14 6 0.000105549 0.000023623 -0.000076983 15 1 0.000009671 -0.000003260 -0.000027558 16 1 0.000008441 0.000001528 -0.000004147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309695 RMS 0.000163692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587849064 at pt 109 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 -2.213689 -0.666995 -0.423651 2 1 0 -2.942769 -1.267125 0.102552 3 1 0 -1.475981 -1.258785 -0.950716 4 6 0 -2.216068 0.660407 -0.422378 5 1 0 -1.480474 1.255843 -0.948288 6 1 0 -2.947291 1.256910 0.104973 7 6 0 0.825245 1.506625 0.635556 8 1 0 0.206069 1.118018 1.432443 9 1 0 0.850634 2.585988 0.604482 10 6 0 1.491810 0.736259 -0.227917 11 1 0 2.101100 1.187688 -1.017107 12 6 0 1.495102 -0.732025 -0.226716 13 1 0 2.109115 -1.181995 -1.013075 14 6 0 0.828890 -1.503972 0.635615 15 1 0 0.205099 -1.116845 1.429628 16 1 0 0.859138 -2.583259 0.606331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081020 0.000000 3 H 1.082694 1.805799 0.000000 4 C 1.327404 2.125800 2.123715 0.000000 5 H 2.123712 3.099668 2.514633 1.082693 0.000000 6 H 2.125799 2.524040 3.099670 1.081019 1.805800 7 C 3.883511 4.709109 3.931843 3.329398 2.808521 8 H 3.533636 4.168057 3.762702 3.084885 2.920839 9 H 4.585742 5.430315 4.755424 3.763903 3.100717 10 C 3.967134 4.877319 3.648345 3.713748 3.102156 11 H 4.733861 5.720171 4.334184 4.389723 3.582884 12 C 3.714585 4.482126 3.103061 3.968618 3.650526 13 H 4.393094 5.174302 3.586460 4.738203 4.339631 14 C 3.328643 3.816499 2.808736 3.882738 3.931729 15 H 3.080185 3.419472 2.917570 3.528541 3.758362 16 H 3.764996 4.054688 3.103451 4.586556 4.757029 6 7 8 9 10 6 H 0.000000 7 C 3.817840 0.000000 8 H 3.424200 1.081399 0.000000 9 H 4.054651 1.080109 1.804416 0.000000 10 C 4.481909 1.335424 2.134400 2.127321 0.000000 11 H 5.172051 2.112065 3.097788 2.479609 1.094460 12 C 4.878600 2.490738 2.799477 3.480724 1.468288 13 H 5.724118 3.405140 3.859041 4.289284 2.162692 14 C 4.707823 3.010599 2.810279 4.090136 2.490739 15 H 4.162569 2.810289 2.234865 3.848188 2.799477 16 H 5.430208 4.090129 3.848170 5.169254 3.480724 11 12 13 14 15 11 H 0.000000 12 C 2.162694 0.000000 13 H 2.369700 1.094461 0.000000 14 C 3.405149 1.335423 2.112065 0.000000 15 H 3.859042 2.134402 3.097792 1.081407 0.000000 16 H 4.289296 2.127319 2.479608 1.080108 1.804427 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): 4.0890845 2.0706016 1.5470299 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 133.6189620266 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715707981235E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-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= 2127 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 -0.000309841 -0.000001802 0.000011053 2 1 -0.000064958 0.000000984 -0.000057852 3 1 0.000012452 0.000001168 0.000058977 4 6 -0.000308875 0.000000725 0.000012513 5 1 0.000012625 -0.000001229 0.000059230 6 1 -0.000064799 -0.000001105 -0.000057618 7 6 0.000100452 0.000000343 -0.000052856 8 1 -0.000000214 0.000000188 -0.000011188 9 1 0.000008517 0.000000060 -0.000004416 10 6 0.000223570 0.000000545 0.000043030 11 1 0.000027789 0.000000015 0.000010671 12 6 0.000229529 0.000000113 0.000048127 13 1 0.000029725 0.000000068 0.000012322 14 6 0.000097022 0.000000118 -0.000055362 15 1 -0.000001966 -0.000000170 -0.000012642 16 1 0.000008971 -0.000000019 -0.000003989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309841 RMS 0.000085230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005932705 Magnitude of analytic gradient = 0.0005904875 Magnitude of difference = 0.0000087708 Angle between gradients (degrees)= 0.8052 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001017 at pt 96 Maximum DWI gradient std dev = 0.868814978 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44961 # OF POINTS ALONG THE PATH = 62 # 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 -2.230503 -0.667019 -0.423413 2 1 0 -2.981714 -1.267188 0.072246 3 1 0 -1.470924 -1.258706 -0.920281 4 6 0 -2.232813 0.660370 -0.422039 5 1 0 -1.475278 1.255728 -0.917647 6 1 0 -2.986106 1.256886 0.074861 7 6 0 0.830848 1.506645 0.632997 8 1 0 0.206338 1.118112 1.425802 9 1 0 0.856248 2.586024 0.601904 10 6 0 1.503762 0.736282 -0.225558 11 1 0 2.118570 1.187710 -1.010505 12 6 0 1.507434 -0.732012 -0.224036 13 1 0 2.128063 -1.181973 -1.005249 14 6 0 0.834275 -1.503964 0.632903 15 1 0 0.204029 -1.116918 1.421913 16 1 0 0.865097 -2.583265 0.604077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081757 0.000000 3 H 1.083482 1.807669 0.000000 4 C 1.327391 2.126182 2.124047 0.000000 5 H 2.124050 3.100701 2.514440 1.083485 0.000000 6 H 2.126175 2.524079 3.100691 1.081753 1.807671 7 C 3.900345 4.748075 3.918927 3.348926 2.790282 8 H 3.541819 4.205406 3.737188 3.094108 2.887650 9 H 4.600174 5.464223 4.744969 3.781389 3.084597 10 C 3.994138 4.921592 3.648475 3.742507 3.102175 11 H 4.764361 5.762965 4.344831 4.422546 3.595690 12 C 3.743815 4.530634 3.103672 3.995921 3.650860 13 H 4.427281 5.222842 3.600808 4.769865 4.351336 14 C 3.348006 3.864217 2.790425 3.899266 3.918436 15 H 3.087812 3.463111 2.882957 3.535125 3.731362 16 H 3.782919 4.100348 3.087898 4.601210 4.746669 6 7 8 9 10 6 H 0.000000 7 C 3.865622 0.000000 8 H 3.469293 1.081439 0.000000 9 H 4.099764 1.080126 1.804428 0.000000 10 C 4.529922 1.335435 2.134500 2.127326 0.000000 11 H 5.219245 2.112119 3.097913 2.479637 1.094495 12 C 4.923104 2.490754 2.799602 3.480745 1.468299 13 H 5.767963 3.405185 3.859200 4.289319 2.162723 14 C 4.746474 3.010611 2.810387 4.090165 2.490756 15 H 4.198387 2.810404 2.235034 3.848323 2.799610 16 H 5.464301 4.090155 3.848296 5.169297 3.480744 11 12 13 14 15 11 H 0.000000 12 C 2.162719 0.000000 13 H 2.369708 1.094504 0.000000 14 C 3.405189 1.335439 2.112134 0.000000 15 H 3.859201 2.134518 3.097944 1.081458 0.000000 16 H 4.289327 2.127323 2.479644 1.080126 1.804450 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): 4.0997522 2.0439982 1.5306329 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 133.4578619864 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000408 0.000000 -0.000056 Rot= 1.000000 0.000001 0.000269 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715154654598E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000293557 -0.000245972 0.000009262 2 1 0.000246527 0.000169731 -0.000254269 3 1 -0.000292490 0.000160331 0.000249277 4 6 -0.000291527 0.000244926 0.000010937 5 1 -0.000293078 -0.000163655 0.000250455 6 1 0.000246066 -0.000166698 -0.000253349 7 6 0.000110722 -0.000015705 -0.000055713 8 1 0.000008994 0.000001570 -0.000017152 9 1 0.000008454 -0.000000969 -0.000003990 10 6 0.000192134 0.000013541 0.000049961 11 1 0.000016983 -0.000002022 0.000018125 12 6 0.000197959 -0.000017245 0.000058929 13 1 0.000016385 0.000003726 0.000024111 14 6 0.000107764 0.000019867 -0.000060669 15 1 0.000009928 -0.000002752 -0.000022851 16 1 0.000008737 0.000001326 -0.000003062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293557 RMS 0.000148880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573353026 at pt 121 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 -2.230002 -0.667018 -0.423297 2 1 0 -2.981989 -1.267171 0.069606 3 1 0 -1.469671 -1.258704 -0.917466 4 6 0 -2.232313 0.660371 -0.421923 5 1 0 -1.474026 1.255718 -0.914831 6 1 0 -2.986382 1.256879 0.072220 7 6 0 0.830775 1.506647 0.633069 8 1 0 0.206655 1.118119 1.426160 9 1 0 0.856155 2.586028 0.601952 10 6 0 1.503305 0.736281 -0.225754 11 1 0 2.117758 1.187710 -1.010954 12 6 0 1.506961 -0.732013 -0.224242 13 1 0 2.127186 -1.181975 -1.005737 14 6 0 0.834213 -1.503966 0.632981 15 1 0 0.204407 -1.116924 1.422309 16 1 0 0.864989 -2.583268 0.604116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081027 0.000000 3 H 1.082773 1.805959 0.000000 4 C 1.327392 2.125801 2.123684 0.000000 5 H 2.123681 3.099683 2.514427 1.082772 0.000000 6 H 2.125801 2.524055 3.099685 1.081027 1.805960 7 C 3.899883 4.748550 3.917063 3.348388 2.787664 8 H 3.541822 4.206815 3.735229 3.094109 2.885111 9 H 4.599762 5.464602 4.743423 3.780888 3.082224 10 C 3.993226 4.921272 3.646508 3.741536 3.099862 11 H 4.763231 5.762071 4.343193 4.421330 3.593714 12 C 3.742825 4.530277 3.101339 3.994995 3.648873 13 H 4.426003 5.221809 3.598758 4.768680 4.349637 14 C 3.347479 3.864823 2.787816 3.898814 3.916573 15 H 3.087883 3.464895 2.880484 3.535190 3.729449 16 H 3.782401 4.100860 3.085502 4.600786 4.745103 6 7 8 9 10 6 H 0.000000 7 C 3.866216 0.000000 8 H 3.471008 1.081422 0.000000 9 H 4.100286 1.080127 1.804419 0.000000 10 C 4.529581 1.335416 2.134460 2.127313 0.000000 11 H 5.218266 2.112074 3.097851 2.479597 1.094477 12 C 4.922775 2.490744 2.799573 3.480738 1.468300 13 H 5.767026 3.405151 3.859145 4.289292 2.162709 14 C 4.746964 3.010615 2.810390 4.090170 2.490747 15 H 4.199859 2.810402 2.235047 3.848325 2.799574 16 H 5.464678 4.090161 3.848302 5.169304 3.480739 11 12 13 14 15 11 H 0.000000 12 C 2.162712 0.000000 13 H 2.369709 1.094477 0.000000 14 C 3.405162 1.335415 2.112074 0.000000 15 H 3.859147 2.134463 3.097857 1.081432 0.000000 16 H 4.289307 2.127311 2.479595 1.080127 1.804432 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): 4.0998828 2.0448771 1.5311061 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 133.4700750187 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715142116090E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-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= 2127 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 -0.000296242 -0.000001812 0.000001269 2 1 -0.000055863 0.000000960 -0.000051837 3 1 0.000005659 0.000001035 0.000051308 4 6 -0.000294673 0.000000660 0.000003646 5 1 0.000005930 -0.000001142 0.000051716 6 1 -0.000055606 -0.000001051 -0.000051457 7 6 0.000105724 0.000000359 -0.000038927 8 1 0.000002376 0.000000181 -0.000008392 9 1 0.000008728 0.000000058 -0.000003454 10 6 0.000202651 0.000000472 0.000037660 11 1 0.000023883 0.000000014 0.000008598 12 6 0.000210227 0.000000115 0.000044235 13 1 0.000026346 0.000000048 0.000010710 14 6 0.000101396 0.000000244 -0.000041958 15 1 0.000000155 -0.000000138 -0.000010232 16 1 0.000009309 -0.000000003 -0.000002884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296242 RMS 0.000079938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005559191 Magnitude of analytic gradient = 0.0005538293 Magnitude of difference = 0.0000076736 Angle between gradients (degrees)= 0.7624 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854445090 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71061 # OF POINTS ALONG THE PATH = 63 # 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 -2.247522 -0.667050 -0.423564 2 1 0 -3.019044 -1.267221 0.039681 3 1 0 -1.467940 -1.258665 -0.888480 4 6 0 -2.249714 0.660328 -0.422012 5 1 0 -1.472057 1.255606 -0.885491 6 1 0 -3.023213 1.256851 0.042632 7 6 0 0.837191 1.506668 0.631070 8 1 0 0.208804 1.118221 1.420861 9 1 0 0.862401 2.586064 0.599776 10 6 0 1.515088 0.736304 -0.223533 11 1 0 2.134012 1.187729 -1.005254 12 6 0 1.519281 -0.732000 -0.221560 13 1 0 2.145532 -1.181962 -0.998289 14 6 0 0.840319 -1.503946 0.630773 15 1 0 0.204664 -1.116979 1.415491 16 1 0 0.871723 -2.583261 0.602417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081688 0.000000 3 H 1.083468 1.807618 0.000000 4 C 1.327381 2.126141 2.123982 0.000000 5 H 2.123989 3.100608 2.514276 1.083475 0.000000 6 H 2.126131 2.524077 3.100591 1.081681 1.807622 7 C 3.918259 4.786935 3.907649 3.369607 2.774097 8 H 3.552834 4.244643 3.714042 3.106470 2.857171 9 H 4.615365 5.497921 4.735751 3.799707 3.070152 10 C 4.020777 4.964046 3.649727 3.770796 3.103370 11 H 4.793371 5.802815 4.355747 4.453692 3.608696 12 C 3.772775 4.577238 3.105744 4.022945 3.652327 13 H 4.460310 5.268539 3.615953 4.800450 4.363647 14 C 3.368498 3.911536 2.774230 3.916726 3.906568 15 H 3.098027 3.508236 2.850607 3.543898 3.706086 16 H 3.801867 4.145685 3.074305 4.616676 4.737518 6 7 8 9 10 6 H 0.000000 7 C 3.912976 0.000000 8 H 3.516342 1.081449 0.000000 9 H 4.144299 1.080145 1.804421 0.000000 10 C 4.575805 1.335422 2.134542 2.127311 0.000000 11 H 5.263061 2.112113 3.097949 2.479608 1.094504 12 C 4.965841 2.490755 2.799682 3.480753 1.468312 13 H 5.809238 3.405187 3.859281 4.289319 2.162742 14 C 4.784850 3.010615 2.810482 4.090188 2.490757 15 H 4.235445 2.810504 2.235211 3.848447 2.799691 16 H 5.498213 4.090175 3.848413 5.169335 3.480751 11 12 13 14 15 11 H 0.000000 12 C 2.162737 0.000000 13 H 2.369729 1.094515 0.000000 14 C 3.405193 1.335426 2.112131 0.000000 15 H 3.859284 2.134564 3.097988 1.081473 0.000000 16 H 4.289329 2.127307 2.479615 1.080144 1.804450 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): 4.1095271 2.0175637 1.5144257 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 133.2992052381 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000407 0.000000 -0.000057 Rot= 1.000000 0.000002 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714640165512E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000276387 -0.000219321 0.000000260 2 1 0.000229547 0.000151751 -0.000215097 3 1 -0.000271500 0.000142073 0.000209265 4 6 -0.000272495 0.000218159 0.000002657 5 1 -0.000272979 -0.000146388 0.000211184 6 1 0.000228246 -0.000147788 -0.000213485 7 6 0.000110712 -0.000011028 -0.000039278 8 1 0.000008825 0.000000915 -0.000011567 9 1 0.000008429 -0.000000730 -0.000003188 10 6 0.000172235 0.000009263 0.000040223 11 1 0.000015305 -0.000001191 0.000012889 12 6 0.000179907 -0.000014038 0.000051866 13 1 0.000014715 0.000003267 0.000020439 14 6 0.000106812 0.000016241 -0.000045493 15 1 0.000009812 -0.000002337 -0.000018692 16 1 0.000008815 0.000001151 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276387 RMS 0.000134027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543342401 at pt 125 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 -2.247069 -0.667049 -0.423447 2 1 0 -3.019285 -1.267203 0.037136 3 1 0 -1.466814 -1.258668 -0.885755 4 6 0 -2.249262 0.660329 -0.421896 5 1 0 -1.470934 1.255596 -0.882763 6 1 0 -3.023456 1.256849 0.040088 7 6 0 0.837113 1.506671 0.631123 8 1 0 0.209051 1.118230 1.421161 9 1 0 0.862310 2.586068 0.599808 10 6 0 1.514690 0.736304 -0.223709 11 1 0 2.133320 1.187728 -1.005646 12 6 0 1.518862 -0.732001 -0.221750 13 1 0 2.144757 -1.181963 -0.998733 14 6 0 0.840255 -1.503949 0.630834 15 1 0 0.204989 -1.116987 1.415840 16 1 0 0.871613 -2.583266 0.602437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081036 0.000000 3 H 1.082838 1.806092 0.000000 4 C 1.327381 2.125800 2.123662 0.000000 5 H 2.123658 3.099697 2.514269 1.082837 0.000000 6 H 2.125800 2.524056 3.099700 1.081036 1.806095 7 C 3.917825 4.787380 3.905906 3.369103 2.771637 8 H 3.552791 4.245936 3.712147 3.106419 2.854696 9 H 4.614982 5.498280 4.734313 3.799241 3.067931 10 C 4.019965 4.963770 3.647956 3.769932 3.101285 11 H 4.792385 5.802019 4.354330 4.452633 3.606987 12 C 3.771887 4.576925 3.103634 4.022114 3.650529 13 H 4.459173 5.267601 3.614152 4.799394 4.362151 14 C 3.368008 3.912106 2.771782 3.916307 3.904826 15 H 3.098065 3.509891 2.848218 3.543935 3.704247 16 H 3.801381 4.146164 3.072054 4.616278 4.736054 6 7 8 9 10 6 H 0.000000 7 C 3.913531 0.000000 8 H 3.517909 1.081438 0.000000 9 H 4.144791 1.080146 1.804416 0.000000 10 C 4.575513 1.335408 2.134516 2.127301 0.000000 11 H 5.262193 2.112082 3.097908 2.479578 1.094492 12 C 4.965555 2.490748 2.799663 3.480747 1.468312 13 H 5.808388 3.405160 3.859240 4.289297 2.162728 14 C 4.785316 3.010622 2.810491 4.090195 2.490751 15 H 4.236821 2.810506 2.235227 3.848454 2.799665 16 H 5.498570 4.090183 3.848424 5.169343 3.480748 11 12 13 14 15 11 H 0.000000 12 C 2.162733 0.000000 13 H 2.369729 1.094492 0.000000 14 C 3.405174 1.335407 2.112082 0.000000 15 H 3.859244 2.134520 3.097916 1.081451 0.000000 16 H 4.289316 2.127298 2.479574 1.080145 1.804435 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): 4.1096613 2.0183441 1.5148448 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 133.3102096056 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714630129882E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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= 2127 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 -0.000278366 -0.000001791 -0.000006956 2 1 -0.000047809 0.000000887 -0.000045888 3 1 0.000000615 0.000000867 0.000043971 4 6 -0.000275948 0.000000490 -0.000003283 5 1 0.000001026 -0.000001036 0.000044595 6 1 -0.000047416 -0.000000943 -0.000045299 7 6 0.000108144 0.000000396 -0.000026102 8 1 0.000004648 0.000000178 -0.000005703 9 1 0.000008684 0.000000056 -0.000002595 10 6 0.000179945 0.000000398 0.000031379 11 1 0.000019890 0.000000008 0.000006445 12 6 0.000189820 0.000000125 0.000040047 13 1 0.000023103 0.000000029 0.000009212 14 6 0.000102480 0.000000415 -0.000029901 15 1 0.000001746 -0.000000094 -0.000008092 16 1 0.000009437 0.000000015 -0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278366 RMS 0.000073943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000163 Magnitude of corrector gradient = 0.0005137527 Magnitude of analytic gradient = 0.0005122917 Magnitude of difference = 0.0000064896 Angle between gradients (degrees)= 0.7062 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000687 at pt 128 Maximum DWI gradient std dev = 0.847608277 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97165 # OF POINTS ALONG THE PATH = 64 # 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 -2.265154 -0.667093 -0.424207 2 1 0 -3.054724 -1.267238 0.007465 3 1 0 -1.467878 -1.258677 -0.858096 4 6 0 -2.267147 0.660277 -0.422355 5 1 0 -1.471601 1.255471 -0.854507 6 1 0 -3.058513 1.256823 0.010986 7 6 0 0.844304 1.506697 0.629707 8 1 0 0.213201 1.118348 1.417381 9 1 0 0.869087 2.586109 0.597999 10 6 0 1.526158 0.736325 -0.221715 11 1 0 2.148052 1.187739 -1.001094 12 6 0 1.531120 -0.731988 -0.219068 13 1 0 2.162567 -1.181961 -0.991588 14 6 0 0.846987 -1.503913 0.629119 15 1 0 0.206348 -1.117016 1.409823 16 1 0 0.879101 -2.583240 0.601352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081636 0.000000 3 H 1.083457 1.807580 0.000000 4 C 1.327372 2.126108 2.123931 0.000000 5 H 2.123944 3.100538 2.514153 1.083469 0.000000 6 H 2.126091 2.524067 3.100510 1.081625 1.807587 7 C 3.937617 4.825383 3.899620 3.391812 2.762141 8 H 3.566720 4.284649 3.695142 3.121952 2.831755 9 H 4.631597 5.531122 4.729059 3.819151 3.059279 10 C 4.047793 5.005124 3.653665 3.799368 3.107490 11 H 4.821782 5.840631 4.368105 4.484098 3.623253 12 C 3.802366 4.622528 3.111229 4.050501 3.656516 13 H 4.493520 5.312768 3.633709 4.831173 4.378018 14 C 3.390455 3.958006 2.762345 3.935371 3.897589 15 H 3.110372 3.552993 2.822508 3.554409 3.683938 16 H 3.822268 4.190410 3.064762 4.633277 4.730859 6 7 8 9 10 6 H 0.000000 7 C 3.959449 0.000000 8 H 3.563880 1.081452 0.000000 9 H 4.187795 1.080162 1.804410 0.000000 10 C 4.619987 1.335408 2.134580 2.127293 0.000000 11 H 5.304469 2.112108 3.097981 2.479574 1.094512 12 C 5.007297 2.490752 2.799754 3.480755 1.468324 13 H 5.849146 3.405187 3.859350 4.289316 2.162763 14 C 4.822518 3.010611 2.810569 4.090201 2.490755 15 H 4.272140 2.810595 2.235388 3.848561 2.799766 16 H 5.531674 4.090183 3.848517 5.169360 3.480752 11 12 13 14 15 11 H 0.000000 12 C 2.162757 0.000000 13 H 2.369763 1.094527 0.000000 14 C 3.405195 1.335413 2.112131 0.000000 15 H 3.859356 2.134608 3.098029 1.081483 0.000000 16 H 4.289329 2.127288 2.479582 1.080161 1.804448 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): 4.1182448 1.9906259 1.4980401 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 133.1315334437 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000401 0.000000 -0.000055 Rot= 1.000000 0.000003 0.000219 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714178887325E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 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=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000255461 -0.000197898 -0.000006620 2 1 0.000215939 0.000137606 -0.000183480 3 1 -0.000252970 0.000127090 0.000176776 4 6 -0.000248813 0.000196506 -0.000003141 5 1 -0.000255813 -0.000133042 0.000179726 6 1 0.000213343 -0.000132103 -0.000180901 7 6 0.000107817 -0.000006591 -0.000024716 8 1 0.000008547 0.000000379 -0.000006490 9 1 0.000008092 -0.000000548 -0.000002552 10 6 0.000150968 0.000005192 0.000029842 11 1 0.000013426 -0.000000471 0.000007894 12 6 0.000161470 -0.000011347 0.000045384 13 1 0.000012989 0.000003027 0.000017611 14 6 0.000102366 0.000013245 -0.000032806 15 1 0.000009455 -0.000002099 -0.000015581 16 1 0.000008643 0.000001053 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255813 RMS 0.000121112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579449583 at pt 143 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 -2.264742 -0.667092 -0.424093 2 1 0 -3.054918 -1.267218 0.005013 3 1 0 -1.466878 -1.258686 -0.855465 4 6 0 -2.266737 0.660277 -0.422241 5 1 0 -1.470604 1.255459 -0.851873 6 1 0 -3.058711 1.256826 0.008535 7 6 0 0.844223 1.506701 0.629745 8 1 0 0.213387 1.118359 1.417631 9 1 0 0.869000 2.586114 0.598021 10 6 0 1.525808 0.736325 -0.221873 11 1 0 2.147463 1.187737 -1.001435 12 6 0 1.530742 -0.731988 -0.219245 13 1 0 2.161866 -1.181961 -0.992001 14 6 0 0.846924 -1.503917 0.629169 15 1 0 0.206640 -1.117026 1.410140 16 1 0 0.878989 -2.583245 0.601358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081046 0.000000 3 H 1.082891 1.806203 0.000000 4 C 1.327372 2.125797 2.123648 0.000000 5 H 2.123642 3.099710 2.514150 1.082891 0.000000 6 H 2.125797 2.524049 3.099715 1.081046 1.806209 7 C 3.937209 4.825787 3.898000 3.391339 2.759844 8 H 3.566637 4.285823 3.693318 3.121855 2.829358 9 H 4.631242 5.531452 4.727731 3.818721 3.057218 10 C 4.047066 5.004869 3.652079 3.798596 3.105622 11 H 4.820920 5.839907 4.366893 4.483173 3.621790 12 C 3.801561 4.622233 3.109326 4.049747 3.654892 13 H 4.492490 5.311887 3.632122 4.830216 4.376698 14 C 3.390000 3.958531 2.760065 3.934982 3.895969 15 H 3.110399 3.554533 2.820231 3.554437 3.682192 16 H 3.821811 4.190845 3.062660 4.632902 4.729494 6 7 8 9 10 6 H 0.000000 7 C 3.959954 0.000000 8 H 3.565298 1.081447 0.000000 9 H 4.188248 1.080163 1.804410 0.000000 10 C 4.619722 1.335400 2.134566 2.127285 0.000000 11 H 5.303684 2.112090 3.097958 2.479554 1.094506 12 C 5.007029 2.490748 2.799745 3.480751 1.468324 13 H 5.848348 3.405165 3.859322 4.289296 2.162750 14 C 4.822953 3.010620 2.810582 4.090210 2.490752 15 H 4.273428 2.810600 2.235407 3.848571 2.799747 16 H 5.532004 4.090193 3.848532 5.169370 3.480751 11 12 13 14 15 11 H 0.000000 12 C 2.162756 0.000000 13 H 2.369760 1.094507 0.000000 14 C 3.405184 1.335398 2.112090 0.000000 15 H 3.859329 2.134571 3.097969 1.081464 0.000000 16 H 4.289321 2.127280 2.479549 1.080162 1.804434 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): 4.1183755 1.9913223 1.4984140 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 133.1414955132 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714170618110E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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= 2127 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 -0.000256605 -0.000001838 -0.000013201 2 1 -0.000040823 0.000000827 -0.000040655 3 1 -0.000002745 0.000000706 0.000037638 4 6 -0.000252950 0.000000260 -0.000007671 5 1 -0.000002132 -0.000000971 0.000038573 6 1 -0.000040233 -0.000000833 -0.000039767 7 6 0.000107510 0.000000517 -0.000015060 8 1 0.000006579 0.000000187 -0.000003197 9 1 0.000008335 0.000000061 -0.000001929 10 6 0.000155968 0.000000328 0.000024293 11 1 0.000015871 -0.000000006 0.000004251 12 6 0.000169268 0.000000145 0.000036078 13 1 0.000020208 0.000000014 0.000007996 14 6 0.000099763 0.000000616 -0.000020056 15 1 0.000002648 -0.000000049 -0.000006415 16 1 0.000009338 0.000000037 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256605 RMS 0.000067318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000128 Magnitude of corrector gradient = 0.0004674183 Magnitude of analytic gradient = 0.0004663905 Magnitude of difference = 0.0000055776 Angle between gradients (degrees)= 0.6727 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859482038 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23276 # OF POINTS ALONG THE PATH = 65 # 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 -2.283246 -0.667156 -0.425333 2 1 0 -3.089046 -1.267232 -0.024751 3 1 0 -1.470190 -1.258766 -0.828832 4 6 0 -2.284900 0.660206 -0.422973 5 1 0 -1.473245 1.255289 -0.824235 6 1 0 -3.092192 1.256814 -0.020268 7 6 0 0.852154 1.506743 0.628925 8 1 0 0.219754 1.118514 1.415614 9 1 0 0.876146 2.586169 0.596480 10 6 0 1.536783 0.736346 -0.220223 11 1 0 2.160242 1.187728 -0.998381 12 6 0 1.542935 -0.731973 -0.216524 13 1 0 2.179406 -1.181969 -0.984914 14 6 0 0.854133 -1.503859 0.627894 15 1 0 0.208674 -1.117019 1.404656 16 1 0 0.887220 -2.583194 0.600955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081605 0.000000 3 H 1.083455 1.807571 0.000000 4 C 1.327366 2.126088 2.123894 0.000000 5 H 2.123916 3.100500 2.514060 1.083475 0.000000 6 H 2.126060 2.524052 3.100453 1.081588 1.807583 7 C 3.958286 4.863670 3.894403 3.415292 2.753612 8 H 3.583672 4.326036 3.680340 3.140658 2.811027 9 H 4.648654 5.563935 4.724439 3.839378 3.051116 10 C 4.074863 5.044882 3.659612 3.827815 3.113583 11 H 4.849079 5.876207 4.381109 4.513165 3.638285 12 C 3.832422 4.666747 3.119511 4.078370 3.662767 13 H 4.526967 5.355910 3.653739 4.862038 4.394076 14 C 3.413576 4.003823 2.754015 3.954874 3.890792 15 H 3.124244 3.597322 2.797703 3.566044 3.663966 16 H 3.843997 4.234849 3.058722 4.650851 4.726193 6 7 8 9 10 6 H 0.000000 7 C 4.005219 0.000000 8 H 3.612460 1.081448 0.000000 9 H 4.230280 1.080179 1.804396 0.000000 10 C 4.662433 1.335396 2.134615 2.127273 0.000000 11 H 5.343178 2.112106 3.098009 2.479540 1.094521 12 C 5.047593 2.490746 2.799818 3.480754 1.468336 13 H 5.887950 3.405181 3.859404 4.289308 2.162788 14 C 4.859517 3.010603 2.810654 4.090208 2.490750 15 H 4.308272 2.810686 2.235587 3.848671 2.799834 16 H 5.564826 4.090183 3.848613 5.169377 3.480749 11 12 13 14 15 11 H 0.000000 12 C 2.162781 0.000000 13 H 2.369814 1.094539 0.000000 14 C 3.405192 1.335402 2.112135 0.000000 15 H 3.859412 2.134651 3.098072 1.081490 0.000000 16 H 4.289326 2.127265 2.479548 1.080178 1.804446 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): 4.1259224 1.9635182 1.4816450 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 132.9573827749 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= -0.000392 0.000000 -0.000052 Rot= 1.000000 0.000005 0.000198 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713768704939E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 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=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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. Calling FoFJK, ICntrl= 100127 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 -0.000232339 -0.000183274 -0.000011504 2 1 0.000209026 0.000128701 -0.000159806 3 1 -0.000239857 0.000116087 0.000151837 4 6 -0.000221298 0.000181465 -0.000006362 5 1 -0.000244966 -0.000124865 0.000156333 6 1 0.000204291 -0.000120542 -0.000155781 7 6 0.000102814 -0.000002555 -0.000012096 8 1 0.000008548 0.000000070 -0.000002083 9 1 0.000007433 -0.000000518 -0.000002100 10 6 0.000128502 0.000001428 0.000018791 11 1 0.000011064 -0.000000004 0.000003314 12 6 0.000143599 -0.000009380 0.000040282 13 1 0.000011120 0.000003187 0.000016140 14 6 0.000094747 0.000011224 -0.000023097 15 1 0.000009061 -0.000002152 -0.000013953 16 1 0.000008257 0.000001127 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244966 RMS 0.000110929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000383 at pt 40 Maximum DWI gradient std dev = 0.574530438 at pt 163 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 -2.282855 -0.667156 -0.425219 2 1 0 -3.089188 -1.267206 -0.027160 3 1 0 -1.469282 -1.258783 -0.826244 4 6 0 -2.284512 0.660207 -0.422860 5 1 0 -1.472342 1.255271 -0.821643 6 1 0 -3.092340 1.256824 -0.022676 7 6 0 0.852065 1.506748 0.628953 8 1 0 0.219881 1.118526 1.415819 9 1 0 0.876065 2.586174 0.596500 10 6 0 1.536468 0.736346 -0.220367 11 1 0 2.159737 1.187726 -0.998676 12 6 0 1.542577 -0.731973 -0.216697 13 1 0 2.178731 -1.181967 -0.985324 14 6 0 0.854073 -1.503864 0.627940 15 1 0 0.208962 -1.117031 1.404968 16 1 0 0.887102 -2.583200 0.600949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082933 1.806295 0.000000 4 C 1.327366 2.125794 2.123638 0.000000 5 H 2.123630 3.099723 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099728 1.081057 1.806306 7 C 3.957886 4.864030 3.892867 3.414829 2.751425 8 H 3.583541 4.327106 3.678548 3.140507 2.808657 9 H 4.648316 5.564236 4.723193 3.838971 3.049172 10 C 4.074188 5.044625 3.658163 3.827100 3.111873 11 H 4.848305 5.875521 4.380059 4.512338 3.637018 12 C 3.831659 4.666438 3.117751 4.077656 3.661261 13 H 4.525981 5.355027 3.652288 4.861123 4.392865 14 C 3.413142 4.004307 2.751853 3.954504 3.889257 15 H 3.124280 3.598797 2.795515 3.566082 3.662294 16 H 3.843550 4.235239 3.056715 4.650485 4.724892 6 7 8 9 10 6 H 0.000000 7 C 4.005672 0.000000 8 H 3.613751 1.081448 0.000000 9 H 4.230696 1.080180 1.804397 0.000000 10 C 4.662171 1.335392 2.134611 2.127268 0.000000 11 H 5.342439 2.112099 3.098002 2.479528 1.094520 12 C 5.047317 2.490744 2.799817 3.480751 1.468336 13 H 5.887154 3.405162 3.859385 4.289289 2.162773 14 C 4.859925 3.010613 2.810673 4.090218 2.490748 15 H 4.309518 2.810693 2.235609 3.848684 2.799820 16 H 5.565128 4.090194 3.848632 5.169387 3.480750 11 12 13 14 15 11 H 0.000000 12 C 2.162781 0.000000 13 H 2.369807 1.094521 0.000000 14 C 3.405186 1.335390 2.112098 0.000000 15 H 3.859395 2.134619 3.098017 1.081472 0.000000 16 H 4.289322 2.127260 2.479520 1.080178 1.804432 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): 4.1260456 1.9641631 1.4819926 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 132.9666749969 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: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_IRCPM6.chk" B after Tr= 0.000011 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713761519692E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-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= 2127 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 -0.000232300 -0.000002052 -0.000017866 2 1 -0.000034721 0.000000826 -0.000036314 3 1 -0.000004859 0.000000568 0.000032369 4 6 -0.000226738 -0.000000020 -0.000009548 5 1 -0.000003933 -0.000000997 0.000033770 6 1 -0.000033823 -0.000000755 -0.000034975 7 6 0.000104642 0.000000784 -0.000005669 8 1 0.000008342 0.000000222 -0.000000790 9 1 0.000007694 0.000000077 -0.000001496 10 6 0.000131001 0.000000269 0.000016316 11 1 0.000011753 -0.000000035 0.000001942 12 6 0.000149671 0.000000182 0.000032969 13 1 0.000017859 0.000000006 0.000007223 14 6 0.000093545 0.000000863 -0.000012617 15 1 0.000002785 -0.000000002 -0.000005317 16 1 0.000009083 0.000000065 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232300 RMS 0.000060291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004184948 Magnitude of analytic gradient = 0.0004177103 Magnitude of difference = 0.0000051084 Angle between gradients (degrees)= 0.6918 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000428 at pt 168 Maximum DWI gradient std dev = 0.865642900 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49390 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001472 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 -0.04148 -11.49390 2 -0.04144 -11.23276 3 -0.04140 -10.97165 4 -0.04135 -10.71061 5 -0.04129 -10.44961 6 -0.04123 -10.18859 7 -0.04116 -9.92752 8 -0.04109 -9.66636 9 -0.04102 -9.40514 10 -0.04094 -9.14391 11 -0.04086 -8.88270 12 -0.04078 -8.62153 13 -0.04069 -8.36041 14 -0.04060 -8.09930 15 -0.04049 -7.83817 16 -0.04037 -7.57700 17 -0.04024 -7.31580 18 -0.04008 -7.05455 19 -0.03989 -6.79329 20 -0.03967 -6.53201 21 -0.03941 -6.27072 22 -0.03910 -6.00942 23 -0.03874 -5.74812 24 -0.03832 -5.48682 25 -0.03783 -5.22552 26 -0.03725 -4.96422 27 -0.03657 -4.70292 28 -0.03579 -4.44162 29 -0.03487 -4.18032 30 -0.03382 -3.91901 31 -0.03261 -3.65770 32 -0.03123 -3.39639 33 -0.02966 -3.13507 34 -0.02789 -2.87376 35 -0.02590 -2.61244 36 -0.02369 -2.35112 37 -0.02126 -2.08982 38 -0.01859 -1.82852 39 -0.01571 -1.56723 40 -0.01265 -1.30596 41 -0.00947 -1.04472 42 -0.00629 -0.78351 43 -0.00333 -0.52233 44 -0.00099 -0.26117 45 0.00000 0.00000 46 -0.00130 0.26130 47 -0.00555 0.52257 48 -0.01246 0.78385 49 -0.02124 1.04512 50 -0.03111 1.30638 51 -0.04155 1.56765 52 -0.05219 1.82893 53 -0.06271 2.09021 54 -0.07287 2.35150 55 -0.08241 2.61280 56 -0.09107 2.87409 57 -0.09856 3.13537 58 -0.10459 3.39660 59 -0.10885 3.65755 60 -0.11120 3.91549 61 -0.11225 4.16582 62 -0.11300 4.42645 63 -0.11358 4.68773 64 -0.11401 4.94905 65 -0.11432 5.21038 66 -0.11452 5.47172 67 -0.11462 5.73308 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 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 -2.282855 -0.667156 -0.425219 2 1 0 -3.089188 -1.267206 -0.027160 3 1 0 -1.469282 -1.258783 -0.826244 4 6 0 -2.284512 0.660207 -0.422860 5 1 0 -1.472342 1.255271 -0.821643 6 1 0 -3.092340 1.256824 -0.022676 7 6 0 0.852065 1.506748 0.628953 8 1 0 0.219881 1.118526 1.415819 9 1 0 0.876065 2.586174 0.596500 10 6 0 1.536468 0.736346 -0.220367 11 1 0 2.159737 1.187726 -0.998676 12 6 0 1.542577 -0.731973 -0.216697 13 1 0 2.178731 -1.181967 -0.985324 14 6 0 0.854073 -1.503864 0.627940 15 1 0 0.208962 -1.117031 1.404968 16 1 0 0.887102 -2.583200 0.600949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081057 0.000000 3 H 1.082933 1.806295 0.000000 4 C 1.327366 2.125794 2.123638 0.000000 5 H 2.123630 3.099723 2.514060 1.082935 0.000000 6 H 2.125795 2.524036 3.099728 1.081057 1.806306 7 C 3.957886 4.864030 3.892867 3.414829 2.751425 8 H 3.583541 4.327106 3.678548 3.140507 2.808657 9 H 4.648316 5.564236 4.723193 3.838971 3.049172 10 C 4.074188 5.044625 3.658163 3.827100 3.111873 11 H 4.848305 5.875521 4.380059 4.512338 3.637018 12 C 3.831659 4.666438 3.117751 4.077656 3.661261 13 H 4.525981 5.355027 3.652288 4.861123 4.392865 14 C 3.413142 4.004307 2.751853 3.954504 3.889257 15 H 3.124280 3.598797 2.795515 3.566082 3.662294 16 H 3.843550 4.235239 3.056715 4.650485 4.724892 6 7 8 9 10 6 H 0.000000 7 C 4.005672 0.000000 8 H 3.613751 1.081448 0.000000 9 H 4.230696 1.080180 1.804397 0.000000 10 C 4.662171 1.335392 2.134611 2.127268 0.000000 11 H 5.342439 2.112099 3.098002 2.479528 1.094520 12 C 5.047317 2.490744 2.799817 3.480751 1.468336 13 H 5.887154 3.405162 3.859385 4.289289 2.162773 14 C 4.859925 3.010613 2.810673 4.090218 2.490748 15 H 4.309518 2.810693 2.235609 3.848684 2.799820 16 H 5.565128 4.090194 3.848632 5.169387 3.480750 11 12 13 14 15 11 H 0.000000 12 C 2.162781 0.000000 13 H 2.369807 1.094521 0.000000 14 C 3.405186 1.335390 2.112098 0.000000 15 H 3.859395 2.134619 3.098017 1.081472 0.000000 16 H 4.289322 2.127260 2.479520 1.080178 1.804432 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): 4.1260456 1.9641631 1.4819926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.07334 0.59536 0.01413 -0.02040 -0.44375 2 1PX 0.00915 -0.00182 0.00517 0.01375 0.00078 3 1PY 0.01896 0.18297 -0.01093 -0.01322 0.32417 4 1PZ 0.00010 0.00104 -0.00042 0.00120 -0.00039 5 2 H 1S 0.02617 0.22913 0.00761 -0.01062 -0.31487 6 3 H 1S 0.04036 0.22585 0.01948 0.00597 -0.30989 7 4 C 1S 0.07333 0.59534 -0.01461 -0.02077 0.44377 8 1PX 0.00920 -0.00137 -0.00510 0.01367 -0.00161 9 1PY -0.01894 -0.18299 -0.01081 0.01299 0.32415 10 1PZ 0.00002 0.00040 0.00045 0.00122 0.00155 11 5 H 1S 0.04039 0.22582 -0.01970 0.00569 0.30987 12 6 H 1S 0.02616 0.22913 -0.00780 -0.01086 0.31488 13 7 C 1S 0.36988 -0.03688 -0.47500 0.36557 -0.00393 14 1PX 0.06543 -0.02037 -0.06581 -0.08785 -0.02672 15 1PY -0.11113 0.01430 0.01979 0.09085 0.00653 16 1PZ -0.08326 0.01212 0.08294 0.10802 0.01292 17 8 H 1S 0.15104 -0.00557 -0.16745 0.23258 0.01426 18 9 H 1S 0.12373 -0.01024 -0.21239 0.21837 0.00292 19 10 C 1S 0.49954 -0.07304 -0.32673 -0.29071 -0.03029 20 1PX -0.06059 -0.00095 0.06817 -0.15422 -0.00615 21 1PY -0.05622 0.01103 -0.22282 0.22175 -0.01818 22 1PZ 0.07446 -0.00779 -0.08350 0.18965 -0.00131 23 11 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01945 24 12 C 1S 0.49949 -0.07290 0.32687 -0.29066 0.03006 25 1PX -0.06175 -0.00083 -0.06780 -0.15385 0.00613 26 1PY 0.05612 -0.01117 -0.22292 -0.22211 -0.01860 27 1PZ 0.07360 -0.00759 0.08342 0.18955 0.00159 28 13 H 1S 0.17746 -0.02867 0.14407 -0.20637 0.01937 29 14 C 1S 0.36983 -0.03641 0.47504 0.36557 0.00427 30 1PX 0.06561 -0.02049 0.06651 -0.08806 0.02696 31 1PY 0.11128 -0.01430 0.01997 -0.09103 0.00633 32 1PZ -0.08288 0.01208 -0.08239 0.10764 -0.01285 33 15 H 1S 0.15106 -0.00508 0.16746 0.23255 -0.01445 34 16 H 1S 0.12370 -0.01010 0.21238 0.21836 -0.00252 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.02881 0.00450 0.00076 -0.00669 -0.00168 2 1PX -0.00729 -0.03111 0.49864 -0.02976 0.00745 3 1PY -0.02033 0.00068 0.00681 -0.05559 -0.61009 4 1PZ 0.00011 0.00625 -0.24614 0.03313 -0.00489 5 2 H 1S 0.02404 0.01785 -0.30531 0.04264 0.24457 6 3 H 1S 0.01225 -0.01482 0.30130 -0.00129 0.24878 7 4 C 1S -0.02843 0.00415 0.00075 -0.00637 -0.00168 8 1PX 0.00641 -0.03092 0.49867 -0.03031 0.00592 9 1PY -0.02069 -0.00103 -0.00470 0.05562 0.61011 10 1PZ -0.00008 0.00620 -0.24615 0.03341 -0.00272 11 5 H 1S -0.01281 -0.01484 0.30131 -0.00145 0.24880 12 6 H 1S -0.02355 0.01749 -0.30533 0.04313 0.24457 13 7 C 1S 0.23731 0.05449 -0.01184 0.01602 -0.01120 14 1PX -0.20455 0.08670 -0.04073 -0.27744 0.00116 15 1PY 0.13580 0.36335 0.02593 0.11646 -0.00691 16 1PZ 0.25596 -0.10680 -0.00051 0.34703 -0.05107 17 8 H 1S 0.26028 -0.14081 0.00838 0.27947 -0.02918 18 9 H 1S 0.19622 0.26262 0.01241 0.08460 -0.00886 19 10 C 1S -0.30566 -0.01049 -0.00499 -0.01038 -0.00087 20 1PX -0.08581 0.19219 0.00628 0.19539 -0.03636 21 1PY -0.16484 0.30658 -0.00637 -0.29695 0.02591 22 1PZ 0.10994 -0.23771 -0.05715 -0.23893 -0.00426 23 11 H 1S -0.26381 0.26118 0.02693 0.11404 -0.00593 24 12 C 1S 0.30569 -0.01049 -0.00427 -0.01044 0.00042 25 1PX 0.08960 0.19601 0.00657 0.19445 -0.03972 26 1PY -0.16456 -0.30614 0.00590 0.29739 -0.02604 27 1PZ -0.10718 -0.23511 -0.05688 -0.23910 0.00020 28 13 H 1S 0.26381 0.26117 0.02711 0.11397 -0.00922 29 14 C 1S -0.23733 0.05450 -0.01222 0.01606 -0.01052 30 1PX 0.20715 0.09012 -0.04038 -0.28136 0.00136 31 1PY 0.13629 -0.36313 -0.02457 -0.11716 0.01741 32 1PZ -0.25355 -0.10462 -0.00112 0.34362 -0.05050 33 15 H 1S -0.26023 -0.14079 0.00859 0.27943 -0.02590 34 16 H 1S -0.19626 0.26261 0.01104 0.08468 -0.01626 11 12 13 14 15 O O O O O Eigenvalues -- -0.52077 -0.45568 -0.43938 -0.43829 -0.43669 1 1 C 1S -0.00153 0.00405 0.00352 -0.00247 0.01225 2 1PX 0.00331 -0.03691 -0.02228 -0.44886 0.01342 3 1PY 0.00796 -0.00248 -0.00467 0.00112 -0.03776 4 1PZ 0.00063 0.01406 -0.03062 0.22396 -0.05516 5 2 H 1S -0.00567 0.02948 0.00855 0.34655 0.00065 6 3 H 1S -0.00200 -0.02537 -0.00308 -0.34872 0.02667 7 4 C 1S 0.00120 -0.00425 0.00350 0.00214 0.01227 8 1PX -0.00501 0.03591 0.00238 0.44940 0.01857 9 1PY -0.00549 -0.00336 0.00476 0.00236 0.03802 10 1PZ 0.00091 -0.01395 -0.04271 -0.22096 -0.05754 11 5 H 1S -0.00450 0.02469 0.01599 0.34805 0.03066 12 6 H 1S 0.00125 -0.02945 -0.01055 -0.34648 -0.00338 13 7 C 1S -0.04180 -0.03543 -0.00273 -0.00775 -0.00199 14 1PX 0.01872 -0.25334 0.09313 -0.02290 0.32925 15 1PY 0.49530 -0.11236 0.32692 0.00140 -0.01814 16 1PZ -0.02742 0.29990 -0.08081 -0.05803 0.28108 17 8 H 1S -0.15285 0.28762 -0.20894 -0.02274 0.01547 18 9 H 1S 0.33679 -0.11985 0.27384 -0.00057 -0.01684 19 10 C 1S -0.04867 0.08270 0.05104 -0.00858 -0.00228 20 1PX 0.17940 0.21265 -0.06912 -0.03958 0.44042 21 1PY 0.01385 -0.00475 -0.42029 0.01083 0.02768 22 1PZ -0.22779 -0.28427 0.13595 -0.00848 0.33275 23 11 H 1S 0.16876 0.31504 -0.23526 -0.01498 0.02092 24 12 C 1S 0.04870 -0.08272 0.05121 0.00579 -0.00491 25 1PX -0.18650 -0.23095 -0.07199 0.03968 0.42767 26 1PY 0.01407 -0.00550 0.42036 -0.01123 -0.02231 27 1PZ 0.22160 0.26932 0.13458 -0.00170 0.34953 28 13 H 1S -0.16870 -0.31491 -0.23502 0.02783 0.00796 29 14 C 1S 0.04207 0.03544 -0.00212 0.00784 0.00101 30 1PX -0.02601 0.24747 0.09854 0.01347 0.33362 31 1PY 0.49501 -0.11161 -0.32597 0.01945 0.02375 32 1PZ 0.02342 -0.30472 -0.07536 0.06033 0.27615 33 15 H 1S 0.15342 -0.28747 -0.20798 0.03432 0.00843 34 16 H 1S -0.33652 0.11967 0.27361 -0.01424 -0.01608 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00089 -0.01340 0.00671 0.00030 0.00607 2 1PX 0.31464 -0.04036 0.01154 -0.31240 0.02070 3 1PY -0.00228 0.00915 -0.00703 0.00032 -0.00408 4 1PZ 0.63029 0.02658 0.00112 -0.63340 0.02657 5 2 H 1S -0.00100 0.02568 0.00072 0.00059 -0.00279 6 3 H 1S 0.00213 -0.02820 -0.00305 -0.00095 -0.00294 7 4 C 1S 0.00083 0.01348 0.00671 -0.00034 -0.00598 8 1PX 0.31439 0.04065 0.01150 0.31238 -0.02058 9 1PY 0.00079 0.00948 0.00705 -0.00119 -0.00396 10 1PZ 0.63040 -0.02632 0.00113 0.63345 -0.02662 11 5 H 1S 0.00198 0.02828 -0.00304 0.00100 0.00286 12 6 H 1S -0.00084 -0.02569 0.00073 -0.00059 0.00278 13 7 C 1S -0.00805 -0.00029 -0.00003 -0.00452 0.00133 14 1PX 0.03082 0.43925 0.43372 -0.00831 -0.33031 15 1PY 0.01773 0.00044 0.00078 0.00184 -0.00135 16 1PZ -0.00164 0.35147 0.34782 -0.01394 -0.26672 17 8 H 1S -0.01763 -0.00081 -0.00036 0.00091 0.00051 18 9 H 1S 0.01220 0.00000 0.00082 0.00062 -0.00135 19 10 C 1S 0.00271 -0.00016 0.00017 -0.00020 -0.00138 20 1PX 0.02580 0.32977 -0.34074 0.02313 0.44052 21 1PY -0.01200 0.00145 -0.00117 0.00088 0.00249 22 1PZ 0.03077 0.26593 -0.27317 0.01880 0.35274 23 11 H 1S -0.00989 -0.00066 -0.00090 -0.00107 -0.00039 24 12 C 1S 0.00254 -0.00003 0.00049 0.00015 0.00110 25 1PX 0.02500 -0.32761 -0.33732 -0.02289 -0.43582 26 1PY 0.01229 -0.00216 -0.00296 0.00062 -0.00240 27 1PZ 0.03181 -0.26858 -0.27724 -0.01910 -0.35861 28 13 H 1S -0.01070 -0.00124 0.00076 0.00102 -0.00193 29 14 C 1S -0.00812 0.00105 -0.00077 0.00470 -0.00010 30 1PX 0.03200 -0.43435 0.42859 0.00806 0.32799 31 1PY -0.01787 -0.00377 0.00373 0.00212 0.00348 32 1PZ -0.00202 -0.35746 0.35403 0.01418 0.26965 33 15 H 1S -0.01836 0.00063 -0.00041 -0.00101 -0.00038 34 16 H 1S 0.01251 -0.00039 0.00102 -0.00066 0.00100 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.00068 0.00050 -0.01226 -0.00178 0.05294 2 1PX -0.00023 -0.00225 0.38668 0.00002 0.00599 3 1PY 0.00063 0.00002 0.01242 -0.01901 0.57271 4 1PZ 0.00126 0.00326 -0.19055 -0.00299 -0.00338 5 2 H 1S 0.00047 -0.00297 0.40623 -0.00827 0.26432 6 3 H 1S 0.00134 0.00357 -0.38524 -0.01020 0.25454 7 4 C 1S 0.00071 0.00043 -0.01227 0.00158 -0.05297 8 1PX 0.00025 -0.00235 0.38671 0.00014 -0.00750 9 1PY 0.00065 -0.00013 -0.01075 -0.01916 0.57267 10 1PZ -0.00122 0.00315 -0.19053 0.00276 0.00544 11 5 H 1S -0.00133 0.00362 -0.38522 0.01012 -0.25445 12 6 H 1S -0.00049 -0.00292 0.40620 0.00861 -0.26438 13 7 C 1S 0.01078 -0.09655 0.00389 0.13948 -0.03105 14 1PX 0.00318 -0.20065 -0.01270 -0.02739 -0.07818 15 1PY 0.14223 0.02395 0.01084 -0.17649 0.03678 16 1PZ -0.00304 0.24814 -0.00071 0.03571 0.08550 17 8 H 1S 0.09150 -0.23763 -0.00124 -0.23481 -0.06911 18 9 H 1S -0.22335 0.08134 -0.00872 0.06393 -0.00014 19 10 C 1S -0.27559 -0.02259 0.00710 -0.37292 0.06038 20 1PX 0.01265 -0.25258 -0.00399 -0.12567 -0.05836 21 1PY 0.58448 0.01500 0.00374 -0.02172 0.03682 22 1PZ -0.02074 0.31676 0.00416 0.15476 0.07346 23 11 H 1S -0.05692 0.40074 0.00003 0.45739 0.02004 24 12 C 1S 0.27563 -0.02250 0.00685 0.37192 -0.05929 25 1PX -0.01750 -0.25804 -0.00394 0.12771 0.05826 26 1PY 0.58445 -0.01543 -0.00371 -0.02079 0.03625 27 1PZ 0.01783 0.31200 0.00417 -0.15418 -0.07267 28 13 H 1S 0.05688 0.40053 0.00018 -0.45716 -0.02049 29 14 C 1S -0.01078 -0.09656 0.00395 -0.13888 0.03059 30 1PX -0.00443 -0.20248 -0.01257 0.02984 0.07884 31 1PY 0.14214 -0.02444 -0.01074 -0.17477 0.03517 32 1PZ 0.00223 0.24631 -0.00086 -0.03466 -0.08432 33 15 H 1S -0.09145 -0.23741 -0.00122 0.23421 0.06978 34 16 H 1S 0.22328 0.08129 -0.00866 -0.06280 -0.00121 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23256 0.23402 1 1 C 1S -0.01787 -0.00375 0.02466 0.02385 -0.01411 2 1PX -0.00420 0.00868 -0.00005 0.00600 -0.00091 3 1PY -0.15523 0.00408 -0.01871 0.01377 0.01066 4 1PZ -0.00037 -0.00313 0.00488 -0.00234 -0.00159 5 2 H 1S -0.07061 0.01322 -0.02537 -0.00513 0.01354 6 3 H 1S -0.06649 -0.00472 -0.01665 -0.01319 0.01181 7 4 C 1S 0.01777 -0.00399 0.02481 -0.02367 -0.01402 8 1PX 0.00436 0.00859 -0.00008 -0.00599 -0.00092 9 1PY -0.15527 -0.00270 0.01865 0.01387 -0.01069 10 1PZ -0.00018 -0.00318 0.00474 0.00239 -0.00153 11 5 H 1S 0.06670 -0.00526 -0.01688 0.01302 0.01184 12 6 H 1S 0.07051 0.01263 -0.02540 0.00499 0.01345 13 7 C 1S -0.15757 0.10494 0.43950 -0.19572 0.10457 14 1PX -0.26122 0.05867 -0.09024 -0.04498 0.20160 15 1PY 0.14655 -0.44871 0.05254 -0.37618 0.13956 16 1PZ 0.32711 -0.07208 0.11219 0.05660 -0.24985 17 8 H 1S -0.22082 -0.17057 -0.37979 -0.05087 0.22306 18 9 H 1S 0.00913 0.34642 -0.33486 0.46271 -0.21391 19 10 C 1S 0.26353 -0.25693 -0.05478 -0.04374 -0.29547 20 1PX -0.20354 0.09787 0.08278 0.07972 -0.06375 21 1PY 0.14912 -0.15920 -0.06729 0.23988 -0.23694 22 1PZ 0.25287 -0.12171 -0.10382 -0.09985 0.08007 23 11 H 1S 0.01647 0.10619 -0.03567 -0.15233 0.33691 24 12 C 1S -0.26153 -0.26035 -0.05507 0.04636 -0.29528 25 1PX 0.20394 0.09970 0.08422 -0.08179 -0.06729 26 1PY 0.14830 0.16094 0.06645 0.23772 0.23903 27 1PZ -0.25123 -0.12221 -0.10268 0.09676 0.07863 28 13 H 1S -0.01764 0.10784 -0.03594 0.14902 0.33820 29 14 C 1S 0.15689 0.10676 0.43830 0.19654 0.10667 30 1PX 0.26403 0.05784 -0.09147 0.04632 0.20633 31 1PY 0.14407 0.45039 -0.05124 -0.37532 -0.14235 32 1PZ -0.32360 -0.07625 0.11131 -0.05157 -0.24730 33 15 H 1S 0.22191 -0.16953 -0.37965 0.04740 0.22340 34 16 H 1S -0.01152 0.34633 -0.33275 -0.46241 -0.21819 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53877 0.11043 -0.36547 0.02447 2 1PX 0.07376 0.43479 0.01764 0.04797 3 1PY -0.20242 0.00502 0.29844 0.00303 4 1PZ -0.03666 -0.21315 -0.00798 -0.02861 5 2 H 1S 0.33562 0.27566 0.37397 0.02359 6 3 H 1S 0.21925 -0.42442 0.35214 -0.05936 7 4 C 1S 0.53886 -0.05992 -0.37715 -0.02088 8 1PX -0.07323 -0.43328 -0.04117 -0.04801 9 1PY -0.20266 0.04354 -0.29519 0.00573 10 1PZ 0.03595 0.21242 0.02011 0.02843 11 5 H 1S -0.21936 0.37284 0.40685 0.05556 12 6 H 1S -0.33570 -0.32374 0.33289 -0.02710 13 7 C 1S 0.00447 -0.04465 0.01698 0.35940 14 1PX -0.00923 0.02054 -0.00255 -0.10459 15 1PY -0.01800 0.01853 0.00396 -0.08866 16 1PZ -0.00017 -0.01203 0.02252 0.13259 17 8 H 1S -0.01047 0.05233 -0.03027 -0.41767 18 9 H 1S 0.01606 0.00772 -0.01775 -0.14259 19 10 C 1S -0.00183 -0.00131 0.00820 0.01963 20 1PX 0.00918 -0.02451 0.00775 0.18435 21 1PY 0.00849 -0.00449 0.00572 0.00389 22 1PZ -0.01047 0.03004 -0.00678 -0.22879 23 11 H 1S -0.01107 0.02768 -0.01518 -0.21082 24 12 C 1S 0.00195 0.00021 0.00808 -0.01977 25 1PX -0.00935 0.02372 0.00914 -0.18664 26 1PY 0.00834 -0.00360 -0.00628 0.00358 27 1PZ 0.01030 -0.02879 -0.00831 0.22735 28 13 H 1S 0.01095 -0.02558 -0.01651 0.21117 29 14 C 1S -0.00458 0.04232 0.01928 -0.35998 30 1PX 0.00928 -0.02038 -0.00458 0.10708 31 1PY -0.01779 0.01881 -0.00221 -0.08850 32 1PZ 0.00043 0.00872 0.02267 -0.13139 33 15 H 1S 0.01035 -0.04810 -0.03319 0.41857 34 16 H 1S -0.01581 -0.00554 -0.01710 0.14292 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00223 1.11011 3 1PY -0.06644 -0.00278 1.03317 4 1PZ -0.00135 -0.05559 0.00156 1.02811 5 2 H 1S 0.55438 -0.62227 -0.42656 0.30721 0.85995 6 3 H 1S 0.55330 0.62419 -0.42035 -0.30879 -0.00606 7 4 C 1S 0.32464 -0.00158 0.51249 0.00118 -0.00363 8 1PX -0.00029 0.29036 -0.00018 0.35067 0.01069 9 1PY -0.51250 0.00116 -0.61030 -0.00262 0.01771 10 1PZ -0.00060 0.35073 -0.00164 0.82637 -0.00618 11 5 H 1S -0.00362 -0.00947 -0.01483 0.00545 0.09098 12 6 H 1S -0.00364 0.01074 -0.01766 -0.00623 -0.02597 13 7 C 1S -0.00075 -0.00342 0.00055 -0.00528 -0.00063 14 1PX -0.00157 -0.00036 0.00244 0.00535 0.00031 15 1PY 0.00083 0.00125 -0.00008 0.00225 -0.00050 16 1PZ -0.00230 -0.00522 0.00208 -0.00439 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-0.00014 0.00000 -0.00089 29 14 C 1S 0.00610 -0.00077 -0.00349 -0.00052 -0.00543 30 1PX -0.01967 -0.00153 -0.00021 -0.00245 0.00556 31 1PY 0.00009 -0.00086 -0.00132 -0.00011 -0.00234 32 1PZ -0.01635 -0.00239 -0.00539 -0.00214 -0.00451 33 15 H 1S 0.00918 0.00060 0.00067 -0.00130 0.00030 34 16 H 1S 0.00635 0.00059 0.00075 -0.00027 0.00093 11 12 13 14 15 11 5 H 1S 0.85182 12 6 H 1S -0.00607 0.85996 13 7 C 1S 0.00618 0.00076 1.12078 14 1PX -0.01987 -0.00160 -0.03301 1.04295 15 1PY -0.00023 -0.00022 0.03616 0.03249 1.10293 16 1PZ -0.01622 -0.00060 0.04080 -0.02946 -0.04215 17 8 H 1S 0.00889 0.00223 0.55287 -0.46725 -0.31753 18 9 H 1S 0.00646 0.00013 0.55677 0.03735 0.80877 19 10 C 1S 0.00293 0.00065 0.32463 0.25813 -0.30585 20 1PX -0.00708 -0.00235 -0.26652 0.43919 0.22059 21 1PY 0.00099 0.00019 0.27816 0.21238 -0.10921 22 1PZ -0.00247 -0.00138 0.33032 0.65468 -0.27073 23 11 H 1S 0.00190 -0.00021 -0.00896 -0.01548 0.00386 24 12 C 1S 0.00086 -0.00005 -0.00330 0.00395 0.02076 25 1PX -0.00174 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-0.00044 0.00572 0.02122 0.08581 28 13 H 1S -0.03239 0.00670 -0.01331 -0.02343 0.00373 29 14 C 1S -0.00576 0.00206 0.00669 -0.00331 0.00679 30 1PX -0.11281 0.00043 -0.00324 0.00445 0.00680 31 1PY -0.00370 0.01239 0.00203 -0.02076 -0.00188 32 1PZ -0.11534 0.00009 0.00385 -0.00494 -0.00119 33 15 H 1S -0.00017 0.03338 -0.00271 -0.02034 0.00043 34 16 H 1S 0.00366 -0.00271 0.00712 0.05296 -0.00462 21 22 23 24 25 21 1PY 0.98074 22 1PZ -0.02638 1.02231 23 11 H 1S 0.33200 -0.57376 0.86293 24 12 C 1S -0.47550 0.02381 -0.02343 1.10525 25 1PX 0.02224 0.08488 0.00327 0.03951 1.00746 26 1PY -0.67123 0.02433 -0.02480 -0.01503 -0.02145 27 1PZ -0.01948 0.15227 -0.00407 -0.04851 -0.03385 28 13 H 1S 0.02481 -0.00366 -0.01268 0.56175 0.46892 29 14 C 1S 0.01265 -0.00862 0.03978 0.32463 -0.26807 30 1PX 0.00798 -0.00204 0.02630 0.25949 0.42656 31 1PY 0.03181 0.00185 0.03295 0.30641 -0.21625 32 1PZ -0.01022 0.00702 -0.03066 -0.31883 0.65726 33 15 H 1S 0.02746 -0.00050 0.00670 0.00440 0.01003 34 16 H 1S -0.07934 0.00612 -0.01331 -0.01507 0.00772 26 27 28 29 30 26 1PY 0.98063 27 1PZ 0.02612 1.02121 28 13 H 1S -0.33098 -0.56672 0.86293 29 14 C 1S -0.27874 0.32856 -0.00895 1.12080 30 1PX -0.20810 0.65694 -0.01591 -0.03314 1.04451 31 1PY -0.11011 0.27476 -0.00388 -0.03622 -0.03355 32 1PZ 0.26279 0.16465 0.02012 0.04068 -0.02990 33 15 H 1S 0.01017 -0.01282 0.08889 0.55286 -0.47705 34 16 H 1S -0.00175 -0.00784 -0.02247 0.55677 0.04442 31 32 33 34 31 1PY 1.10281 32 1PZ 0.04137 1.05635 33 15 H 1S 0.31649 0.57588 0.84511 34 16 H 1S -0.80866 -0.04458 -0.00078 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00000 1.11011 3 1PY 0.00000 0.00000 1.03317 4 1PZ 0.00000 0.00000 0.00000 1.02811 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85995 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85181 7 4 C 1S 0.00000 1.11725 8 1PX 0.00000 0.00000 1.11007 9 1PY 0.00000 0.00000 0.00000 1.03318 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02802 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85182 12 6 H 1S 0.00000 0.85996 13 7 C 1S 0.00000 0.00000 1.12078 14 1PX 0.00000 0.00000 0.00000 1.04295 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10293 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05777 17 8 H 1S 0.00000 0.84519 18 9 H 1S 0.00000 0.00000 0.85258 19 10 C 1S 0.00000 0.00000 0.00000 1.10525 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00624 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.98074 22 1PZ 0.00000 1.02231 23 11 H 1S 0.00000 0.00000 0.86293 24 12 C 1S 0.00000 0.00000 0.00000 1.10525 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00746 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.98063 27 1PZ 0.00000 1.02121 28 13 H 1S 0.00000 0.00000 0.86293 29 14 C 1S 0.00000 0.00000 0.00000 1.12080 30 1PX 0.00000 0.00000 0.00000 0.00000 1.04451 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.10281 32 1PZ 0.00000 1.05635 33 15 H 1S 0.00000 0.00000 0.84511 34 16 H 1S 0.00000 0.00000 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.11725 2 1PX 1.11011 3 1PY 1.03317 4 1PZ 1.02811 5 2 H 1S 0.85995 6 3 H 1S 0.85181 7 4 C 1S 1.11725 8 1PX 1.11007 9 1PY 1.03318 10 1PZ 1.02802 11 5 H 1S 0.85182 12 6 H 1S 0.85996 13 7 C 1S 1.12078 14 1PX 1.04295 15 1PY 1.10293 16 1PZ 1.05777 17 8 H 1S 0.84519 18 9 H 1S 0.85258 19 10 C 1S 1.10525 20 1PX 1.00624 21 1PY 0.98074 22 1PZ 1.02231 23 11 H 1S 0.86293 24 12 C 1S 1.10525 25 1PX 1.00746 26 1PY 0.98063 27 1PZ 1.02121 28 13 H 1S 0.86293 29 14 C 1S 1.12080 30 1PX 1.04451 31 1PY 1.10281 32 1PZ 1.05635 33 15 H 1S 0.84511 34 16 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288643 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859947 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288518 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851820 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859957 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324426 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845190 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852578 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.114539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862930 0.000000 0.000000 0.000000 14 C 0.000000 4.324472 0.000000 0.000000 15 H 0.000000 0.000000 0.845114 0.000000 16 H 0.000000 0.000000 0.000000 0.852574 Mulliken charges: 1 1 C -0.288643 2 H 0.140053 3 H 0.148193 4 C -0.288518 5 H 0.148180 6 H 0.140043 7 C -0.324426 8 H 0.154810 9 H 0.147422 10 C -0.114539 11 H 0.137067 12 C -0.114553 13 H 0.137070 14 C -0.324472 15 H 0.154886 16 H 0.147426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000397 4 C -0.000295 7 C -0.022194 10 C 0.022529 12 C 0.022517 14 C -0.022159 APT charges: 1 1 C -0.288643 2 H 0.140053 3 H 0.148193 4 C -0.288518 5 H 0.148180 6 H 0.140043 7 C -0.324426 8 H 0.154810 9 H 0.147422 10 C -0.114539 11 H 0.137067 12 C -0.114553 13 H 0.137070 14 C -0.324472 15 H 0.154886 16 H 0.147426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000397 4 C -0.000295 7 C -0.022194 10 C 0.022529 12 C 0.022517 14 C -0.022159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329666749969D+02 E-N=-2.239814444237D+02 KE=-2.079568420981D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934247 4 O -0.809424 -0.811145 5 O -0.752261 -0.773717 6 O -0.676068 -0.681790 7 O -0.620685 -0.599654 8 O -0.584405 -0.577316 9 O -0.550375 -0.498390 10 O -0.526688 -0.485388 11 O -0.520766 -0.505437 12 O -0.455677 -0.459180 13 O -0.439380 -0.442331 14 O -0.438291 -0.466721 15 O -0.436693 -0.417865 16 O -0.387497 -0.375511 17 O -0.350914 -0.350707 18 V 0.011038 -0.262944 19 V 0.046790 -0.239684 20 V 0.073959 -0.220880 21 V 0.161493 -0.180548 22 V 0.190060 -0.207061 23 V 0.205626 -0.232556 24 V 0.213643 -0.242722 25 V 0.215346 -0.156363 26 V 0.215856 -0.145939 27 V 0.216131 -0.181607 28 V 0.230467 -0.239182 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236313 -0.217052 32 V 0.243669 -0.191331 33 V 0.243686 -0.218404 34 V 0.245511 -0.208693 Total kinetic energy from orbitals=-2.079568420981D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.027 52.733 -15.582 0.018 24.007 This type of calculation cannot be archived. THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 10 minutes 18.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:27:23 2017.