Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7880. 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 30-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0235 -0.70306 -0.70256 C -2.0234 0.70328 -0.70253 C -1.09406 1.35478 0.10108 C -0.70318 0.77039 1.43453 C -0.70304 -0.77058 1.43435 C -1.09433 -1.35484 0.10098 H -0.93476 2.42868 0.0084 H -2.61799 1.24846 -1.42861 H -2.61823 -1.24809 -1.42866 H 0.28813 1.16028 1.74154 H -1.42203 1.14203 2.19447 H 0.2885 -1.16036 1.74083 H -1.42143 -1.14253 2.19458 H -0.93512 -2.42871 0.00809 C 0.62821 0.7005 -0.99615 C 0.62824 -0.70037 -0.9963 C 2.36135 -0.00005 0.35908 H 0.36799 1.41668 -1.75223 H 0.36784 -1.41647 -1.75234 H 2.21838 -0.00016 1.4473 H 3.4033 -0.00004 0.01215 O 1.69737 1.16503 -0.19868 O 1.69734 -1.16504 -0.19887 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 = 100 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 -2.023499 -0.703058 -0.702556 2 6 0 -2.023396 0.703277 -0.702525 3 6 0 -1.094055 1.354783 0.101077 4 6 0 -0.703179 0.770389 1.434529 5 6 0 -0.703041 -0.770581 1.434348 6 6 0 -1.094334 -1.354839 0.100984 7 1 0 -0.934764 2.428681 0.008395 8 1 0 -2.617994 1.248462 -1.428607 9 1 0 -2.618229 -1.248091 -1.428658 10 1 0 0.288131 1.160281 1.741540 11 1 0 -1.422033 1.142032 2.194471 12 1 0 0.288495 -1.160359 1.740826 13 1 0 -1.421428 -1.142534 2.194579 14 1 0 -0.935124 -2.428710 0.008088 15 6 0 0.628206 0.700496 -0.996151 16 6 0 0.628243 -0.700367 -0.996300 17 6 0 2.361346 -0.000053 0.359079 18 1 0 0.367993 1.416675 -1.752230 19 1 0 0.367838 -1.416474 -1.752343 20 1 0 2.218382 -0.000155 1.447295 21 1 0 3.403299 -0.000042 0.012151 22 8 0 1.697373 1.165032 -0.198679 23 8 0 1.697338 -1.165038 -0.198873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406335 0.000000 3 C 2.396748 1.390651 0.000000 4 C 2.912288 2.512862 1.507446 0.000000 5 C 2.512872 2.912357 2.539227 1.540970 0.000000 6 C 1.390627 2.396795 2.709622 2.539279 1.507424 7 H 3.390956 2.160450 1.089596 2.199414 3.510315 8 H 2.165411 1.085343 2.161857 3.477444 3.992504 9 H 1.085352 2.165394 3.382033 3.992433 3.477465 10 H 3.845682 3.394917 2.153924 1.108588 2.192035 11 H 3.486959 2.991108 2.129585 1.110127 2.180097 12 H 3.394784 3.845509 3.305474 2.192036 1.108602 13 H 2.991491 3.487491 3.275136 2.180099 1.110126 14 H 2.160428 3.390966 3.787971 3.510380 2.199425 15 C 3.014581 2.667811 2.144338 2.772305 3.137453 16 C 2.667963 3.014583 2.897273 3.137632 2.772237 17 C 4.565978 4.565921 3.720476 3.337887 3.337721 18 H 3.363676 2.707316 2.361390 3.423526 4.010671 19 H 2.707306 3.363549 3.640352 4.010686 3.423297 20 H 4.807233 4.807205 3.823663 3.021493 3.021330 21 H 5.518621 5.518554 4.697835 4.413602 4.413434 22 O 4.193869 3.783015 2.813882 2.930147 3.489321 23 O 3.783087 4.193820 3.772445 3.489464 2.929987 6 7 8 9 10 6 C 0.000000 7 H 3.788015 0.000000 8 H 3.382065 2.508217 0.000000 9 H 2.161818 4.291600 2.496553 0.000000 10 H 3.305822 2.471458 4.301531 4.929233 0.000000 11 H 3.274819 2.582988 3.816850 4.502292 1.769220 12 H 2.153862 4.168799 4.929037 4.301438 2.320640 13 H 2.129602 4.215426 4.502900 3.817240 2.903583 14 H 1.089576 4.857391 4.291589 2.508175 4.169180 15 C 2.897456 2.537442 3.320407 3.810957 2.796785 16 C 2.144677 3.639141 3.810889 3.320620 3.327680 17 C 3.720723 4.109266 5.435847 5.435970 2.748780 18 H 3.640617 2.412702 3.008180 4.015370 3.504075 19 H 2.361476 4.425177 4.015206 3.008275 4.342032 20 H 3.823847 4.232258 5.763713 5.763788 2.271357 21 H 4.698092 4.971670 6.315894 6.316040 3.747187 22 O 3.772688 2.927086 4.487992 5.095138 2.398007 23 O 2.814138 4.459343 5.095029 4.488139 3.340386 11 12 13 14 15 11 H 0.000000 12 H 2.903912 0.000000 13 H 2.284566 1.769194 0.000000 14 H 4.215157 2.471505 2.582921 0.000000 15 C 3.818181 3.327045 4.216458 3.639289 0.000000 16 C 4.216525 2.796226 3.818163 2.537731 1.400863 17 C 4.357405 2.748135 4.357029 4.109536 2.308937 18 H 4.342358 4.341528 5.032780 4.425361 1.073442 19 H 5.032587 3.503444 4.342201 2.412768 2.263002 20 H 3.887864 2.270836 3.887374 4.232469 2.998333 21 H 5.417627 3.746553 5.417220 4.971957 3.034562 22 O 3.931716 3.339769 4.558450 4.459571 1.412400 23 O 4.558634 2.397351 3.931389 2.927380 2.293232 16 17 18 19 20 16 C 0.000000 17 C 2.308926 0.000000 18 H 2.262969 3.230820 0.000000 19 H 1.073416 3.230855 2.833149 0.000000 20 H 2.998332 1.097567 3.958321 3.958302 0.000000 21 H 3.034529 1.098192 3.785923 3.785993 1.861093 22 O 2.293240 1.452370 2.060120 3.293282 2.082869 23 O 1.412364 1.452380 3.293223 2.060111 2.082861 21 22 23 21 H 0.000000 22 O 2.076543 0.000000 23 O 2.076548 2.330070 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9000312 1.0978010 1.0231778 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647022762 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543299979165E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78359 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48981 -0.47427 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19414 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201339 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080762 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258255 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258255 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080839 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857861 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857460 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862202 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857447 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870179 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993082 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.791321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823252 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823242 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.876216 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871845 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425844 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425813 Mulliken charges: 1 1 C -0.201339 2 C -0.201414 3 C -0.080762 4 C -0.258255 5 C -0.258255 6 C -0.080839 7 H 0.129815 8 H 0.142139 9 H 0.142130 10 H 0.142540 11 H 0.137798 12 H 0.142553 13 H 0.137793 14 H 0.129821 15 C 0.006918 16 C 0.006892 17 C 0.208679 18 H 0.176748 19 H 0.176758 20 H 0.123784 21 H 0.128155 22 O -0.425844 23 O -0.425813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059209 2 C -0.059275 3 C 0.049053 4 C 0.022083 5 C 0.022090 6 C 0.048982 15 C 0.183666 16 C 0.183650 17 C 0.460618 22 O -0.425844 23 O -0.425813 APT charges: 1 1 C -0.201339 2 C -0.201414 3 C -0.080762 4 C -0.258255 5 C -0.258255 6 C -0.080839 7 H 0.129815 8 H 0.142139 9 H 0.142130 10 H 0.142540 11 H 0.137798 12 H 0.142553 13 H 0.137793 14 H 0.129821 15 C 0.006918 16 C 0.006892 17 C 0.208679 18 H 0.176748 19 H 0.176758 20 H 0.123784 21 H 0.128155 22 O -0.425844 23 O -0.425813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059209 2 C -0.059275 3 C 0.049053 4 C 0.022083 5 C 0.022090 6 C 0.048982 15 C 0.183666 16 C 0.183650 17 C 0.460618 22 O -0.425844 23 O -0.425813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0679 Y= -0.0002 Z= 0.2348 Tot= 0.2444 N-N= 3.833647022762D+02 E-N=-6.904632081945D+02 KE=-3.754906963388D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.511 -0.006 83.842 10.171 0.000 46.266 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 -0.000016632 -0.000002574 -0.000009837 2 6 0.000000574 -0.000004477 0.000000186 3 6 -0.000009918 0.000026892 0.000020928 4 6 -0.000000713 -0.000012390 -0.000012660 5 6 0.000003048 -0.000000280 0.000009883 6 6 -0.000002502 -0.000006142 0.000016238 7 1 0.000007814 -0.000005784 -0.000005712 8 1 -0.000000582 -0.000000437 -0.000001100 9 1 0.000000105 0.000000867 -0.000002021 10 1 -0.000000339 0.000002169 -0.000002010 11 1 0.000000662 -0.000001177 0.000000803 12 1 -0.000001943 -0.000002215 0.000002129 13 1 -0.000002020 0.000002401 -0.000001117 14 1 0.000005591 -0.000000552 -0.000001611 15 6 0.000009867 -0.000008814 -0.000008411 16 6 0.000008165 0.000019808 -0.000007032 17 6 0.000003216 0.000002222 -0.000001249 18 1 0.000003497 -0.000002856 0.000004997 19 1 0.000002047 -0.000001181 -0.000000388 20 1 0.000000262 0.000000618 -0.000000053 21 1 -0.000000402 -0.000000032 0.000000646 22 8 -0.000007781 -0.000008338 -0.000001922 23 8 -0.000002016 0.000002271 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026892 RMS 0.000007182 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 0.2578 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 -2.040914 -0.708753 -0.680443 2 6 0 -2.040810 0.708968 -0.680412 3 6 0 -1.130266 1.358532 0.127034 4 6 0 -0.722269 0.770267 1.453156 5 6 0 -0.722131 -0.770463 1.452974 6 6 0 -1.130539 -1.358589 0.126937 7 1 0 -0.954762 2.429567 0.029113 8 1 0 -2.629686 1.245800 -1.417449 9 1 0 -2.629924 -1.245434 -1.417497 10 1 0 0.269262 1.160784 1.757263 11 1 0 -1.439369 1.141212 2.216118 12 1 0 0.269624 -1.160865 1.756547 13 1 0 -1.438764 -1.141719 2.216221 14 1 0 -0.955128 -2.429600 0.028809 15 6 0 0.622332 0.693310 -0.986664 16 6 0 0.622363 -0.693185 -0.986808 17 6 0 2.342791 -0.000055 0.379142 18 1 0 0.332455 1.423430 -1.718107 19 1 0 0.332301 -1.423230 -1.718217 20 1 0 2.199150 -0.000156 1.467195 21 1 0 3.384707 -0.000043 0.032266 22 8 0 1.678017 1.165377 -0.178602 23 8 0 1.677983 -1.165387 -0.178795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417721 0.000000 3 C 2.398951 1.379489 0.000000 4 C 2.911799 2.508868 1.507023 0.000000 5 C 2.508877 2.911866 2.541124 1.540730 0.000000 6 C 1.379468 2.398999 2.717121 2.541175 1.507004 7 H 3.395916 2.154851 1.089727 2.198915 3.510226 8 H 2.170278 1.085444 2.155550 3.479188 3.992920 9 H 1.085453 2.170262 3.378637 3.992850 3.479206 10 H 3.843760 3.388632 2.157645 1.108205 2.192069 11 H 3.489168 2.989724 2.122981 1.110830 2.179752 12 H 3.388497 3.843585 3.310947 2.192070 1.108219 13 H 2.990102 3.489697 3.272786 2.179754 1.110829 14 H 2.154828 3.395925 3.793451 3.510291 2.198925 15 C 3.025298 2.680739 2.180469 2.786861 3.146751 16 C 2.680886 3.025294 2.919229 3.146928 2.786785 17 C 4.565287 4.565230 3.737840 3.337888 3.337722 18 H 3.354971 2.686942 2.355485 3.405287 3.997633 19 H 2.686931 3.354841 3.644482 3.997644 3.405052 20 H 4.805477 4.805448 3.837588 3.021331 3.021168 21 H 5.517933 5.517866 4.715898 4.413565 4.413397 22 O 4.194599 3.780185 2.831462 2.929184 3.488585 23 O 3.780260 4.194550 3.788135 3.488729 2.929024 6 7 8 9 10 6 C 0.000000 7 H 3.793493 0.000000 8 H 3.378670 2.509824 0.000000 9 H 2.155513 4.290044 2.491234 0.000000 10 H 3.311290 2.468714 4.299992 4.926892 0.000000 11 H 3.272470 2.584123 3.824998 4.507401 1.769280 12 H 2.157587 4.168255 4.926692 4.299894 2.321649 13 H 2.123003 4.215659 4.508004 3.825379 2.903363 14 H 1.089708 4.859167 4.290032 2.509779 4.168638 15 C 2.919409 2.556094 3.326626 3.810710 2.805766 16 C 2.180793 3.642938 3.810635 3.326837 3.330436 17 C 3.738080 4.110893 5.431890 5.432014 2.747051 18 H 3.644745 2.392074 2.982655 3.998611 3.485853 19 H 2.355562 4.421960 3.998443 2.982753 4.331288 20 H 3.837768 4.233060 5.761184 5.761260 2.270768 21 H 4.716148 4.973330 6.310842 6.310990 3.745548 22 O 3.788370 2.927943 4.483026 5.089718 2.394198 23 O 2.831712 4.460747 5.089607 4.483174 3.338246 11 12 13 14 15 11 H 0.000000 12 H 2.903691 0.000000 13 H 2.282931 1.769253 0.000000 14 H 4.215390 2.468762 2.584050 0.000000 15 C 3.835237 3.329801 4.227756 3.643094 0.000000 16 C 4.227823 2.805200 3.835209 2.556383 1.386495 17 C 4.356800 2.746406 4.356423 4.111167 2.303510 18 H 4.324019 4.330791 5.019577 4.422152 1.073365 19 H 5.019379 3.485218 4.323855 2.392144 2.258103 20 H 3.886185 2.270252 3.885695 4.233276 2.998112 21 H 5.416954 3.744916 5.416545 4.973623 3.024843 22 O 3.931077 3.337631 4.557653 4.460979 1.410774 23 O 4.557839 2.393542 3.930748 2.928244 2.285127 16 17 18 19 20 16 C 0.000000 17 C 2.303502 0.000000 18 H 2.258075 3.235153 0.000000 19 H 1.073341 3.235183 2.846660 0.000000 20 H 2.998112 1.097494 3.956930 3.956907 0.000000 21 H 3.024814 1.098140 3.795567 3.795634 1.861334 22 O 2.285138 1.453009 2.060875 3.298826 2.082953 23 O 1.410742 1.453018 3.298773 2.060865 2.082945 21 22 23 21 H 0.000000 22 O 2.077369 0.000000 23 O 2.077373 2.330764 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962796 1.0945991 1.0204465 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2019363008 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.037075 -0.000003 0.036932 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.643848388285E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.08D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.71D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 0.000550840 -0.002797006 0.001050607 2 6 0.000568775 0.002789870 0.001061096 3 6 -0.010252737 0.003194396 0.005056432 4 6 0.000094133 -0.000053869 -0.000524236 5 6 0.000097884 0.000041047 -0.000502805 6 6 -0.010240569 -0.003171902 0.005049297 7 1 -0.000143123 0.000053458 0.000146327 8 1 0.000439342 -0.000172330 -0.000421407 9 1 0.000439835 0.000172656 -0.000422158 10 1 0.000033032 0.000035968 -0.000284404 11 1 0.000173555 -0.000071126 0.000184193 12 1 0.000031278 -0.000036025 -0.000280396 13 1 0.000170876 0.000072225 0.000181951 14 1 -0.000145645 -0.000059938 0.000150602 15 6 0.009032384 -0.002875687 -0.007089475 16 6 0.009026378 0.002886123 -0.007084753 17 6 0.000793034 0.000001865 0.000482212 18 1 -0.000742562 0.000107611 0.000971531 19 1 -0.000743817 -0.000111511 0.000966225 20 1 0.000030141 0.000000651 0.000027807 21 1 0.000050781 -0.000000024 0.000034065 22 8 0.000364650 0.000278840 0.000622626 23 8 0.000371533 -0.000285293 0.000624663 ------------------------------------------------------------------- Cartesian Forces: Max 0.010252737 RMS 0.002916020 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 = 0.000020128 at pt 18 Maximum DWI gradient std dev = 0.028859507 at pt 22 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 0.25764 # 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 -2.039794 -0.713379 -0.678522 2 6 0 -2.039672 0.713584 -0.678482 3 6 0 -1.146652 1.363232 0.134603 4 6 0 -0.722213 0.770201 1.452471 5 6 0 -0.722080 -0.770413 1.452316 6 6 0 -1.146904 -1.363264 0.134497 7 1 0 -0.958289 2.431555 0.032275 8 1 0 -2.622246 1.243219 -1.425640 9 1 0 -2.622489 -1.242858 -1.425702 10 1 0 0.270228 1.161216 1.751975 11 1 0 -1.435889 1.139932 2.220140 12 1 0 0.270554 -1.161321 1.751343 13 1 0 -1.435352 -1.140427 2.220217 14 1 0 -0.958697 -2.431597 0.032024 15 6 0 0.636560 0.688035 -0.997527 16 6 0 0.636579 -0.687902 -0.997665 17 6 0 2.344044 -0.000054 0.379872 18 1 0 0.318222 1.429088 -1.704468 19 1 0 0.318075 -1.428879 -1.704598 20 1 0 2.199782 -0.000147 1.467757 21 1 0 3.385870 -0.000041 0.032912 22 8 0 1.678591 1.165742 -0.177847 23 8 0 1.678564 -1.165755 -0.178040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426963 0.000000 3 C 2.402329 1.371362 0.000000 4 C 2.911729 2.505966 1.506191 0.000000 5 C 2.506012 2.911803 2.543436 1.540614 0.000000 6 C 1.371351 2.402346 2.726495 2.543441 1.506185 7 H 3.400808 2.150812 1.089618 2.198360 3.510685 8 H 2.173870 1.085427 2.150846 3.481005 3.993491 9 H 1.085430 2.173862 3.377032 3.993412 3.481055 10 H 3.841566 3.382770 2.159688 1.107941 2.192182 11 H 3.493094 2.991377 2.117307 1.111463 2.179105 12 H 3.382692 3.841414 3.315975 2.192188 1.107948 13 H 2.991723 3.493567 3.271305 2.179105 1.111458 14 H 2.150796 3.400808 3.800865 3.510714 2.198352 15 C 3.037861 2.695303 2.217533 2.802768 3.158275 16 C 2.695455 3.037822 2.944333 3.158410 2.802708 17 C 4.565859 4.565782 3.755485 3.338517 3.338369 18 H 3.347084 2.669131 2.352100 3.388644 3.985639 19 H 2.669142 3.346944 3.650201 3.985629 3.388451 20 H 4.805125 4.805073 3.851587 3.021875 3.021726 21 H 5.518408 5.518320 4.734196 4.414156 4.414004 22 O 4.196208 3.778963 2.849321 2.928865 3.488459 23 O 3.779062 4.196145 3.804651 3.488585 2.928728 6 7 8 9 10 6 C 0.000000 7 H 3.800878 0.000000 8 H 3.377042 2.511258 0.000000 9 H 2.150830 4.289122 2.486077 0.000000 10 H 3.316247 2.465843 4.297717 4.923923 0.000000 11 H 3.270995 2.585178 3.835339 4.514186 1.769312 12 H 2.159666 4.168214 4.923751 4.297669 2.322537 13 H 2.117330 4.215891 4.514726 3.835688 2.902725 14 H 1.089615 4.863153 4.289109 2.511229 4.168549 15 C 2.944495 2.577576 3.333366 3.812228 2.813870 16 C 2.217818 3.651766 3.812130 3.333574 3.333763 17 C 3.755698 4.115696 5.428595 5.428730 2.744437 18 H 3.650427 2.377120 2.959501 3.983063 3.467140 19 H 2.352178 4.421401 3.982890 2.959612 4.319581 20 H 3.851750 4.236413 5.759311 5.759404 2.269962 21 H 4.734420 4.978391 6.306388 6.306547 3.743117 22 O 3.804846 2.932503 4.478861 5.085055 2.389084 23 O 2.849554 4.465184 5.084941 4.479024 3.335141 11 12 13 14 15 11 H 0.000000 12 H 2.903013 0.000000 13 H 2.280359 1.769293 0.000000 14 H 4.215613 2.465911 2.585055 0.000000 15 C 3.853912 3.333221 4.241458 3.651976 0.000000 16 C 4.241507 2.813387 3.853887 2.577914 1.375937 17 C 4.355922 2.743872 4.355589 4.116005 2.299173 18 H 4.308488 4.319158 5.008052 4.421631 1.072504 19 H 5.007869 3.466608 4.308350 2.377277 2.254486 20 H 3.883808 2.269508 3.883379 4.236658 2.999147 21 H 5.415983 3.742562 5.415622 4.978727 3.015620 22 O 3.930776 3.334601 4.556947 4.465443 1.409222 23 O 4.557113 2.388520 3.930490 2.932853 2.279006 16 17 18 19 20 16 C 0.000000 17 C 2.299170 0.000000 18 H 2.254456 3.238962 0.000000 19 H 1.072495 3.238998 2.857967 0.000000 20 H 2.999153 1.097409 3.955502 3.955494 0.000000 21 H 3.015600 1.098081 3.804125 3.804193 1.861608 22 O 2.279010 1.453602 2.061680 3.303639 2.083015 23 O 1.409206 1.453613 3.303593 2.061684 2.083017 21 22 23 21 H 0.000000 22 O 2.078045 0.000000 23 O 2.078049 2.331497 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8911370 1.0906783 1.0170912 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9619617723 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000116 0.000000 0.000182 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=911121. 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) = -0.888384371149E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.13D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=7.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.12D-05 Max=4.83D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.56D-06 Max=8.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.91D-08 Max=1.00D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.29D-08 Max=1.04D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.85D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 0.000609229 -0.003798314 0.001498750 2 6 0.000611593 0.003796032 0.001499142 3 6 -0.015973758 0.005029799 0.008033294 4 6 -0.000122077 -0.000018484 -0.000604272 5 6 -0.000127458 0.000014926 -0.000600440 6 6 -0.015963083 -0.005023042 0.008028485 7 1 -0.000409509 0.000189445 0.000337237 8 1 0.000636645 -0.000238822 -0.000659949 9 1 0.000636286 0.000238479 -0.000659613 10 1 0.000076683 0.000037924 -0.000502854 11 1 0.000337556 -0.000125766 0.000385851 12 1 0.000075331 -0.000038967 -0.000500929 13 1 0.000335483 0.000126134 0.000385111 14 1 -0.000410017 -0.000189639 0.000337669 15 6 0.014178387 -0.004023466 -0.011236156 16 6 0.014170537 0.004024404 -0.011229611 17 6 0.001362738 -0.000000576 0.000798280 18 1 -0.001041009 0.000272957 0.001236731 19 1 -0.001040506 -0.000272520 0.001236307 20 1 0.000061519 0.000000116 0.000048554 21 1 0.000100841 0.000000076 0.000057565 22 8 0.000945808 0.000487035 0.001055366 23 8 0.000948778 -0.000487731 0.001055479 ------------------------------------------------------------------- Cartesian Forces: Max 0.015973758 RMS 0.004547325 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 = 0.000016892 at pt 45 Maximum DWI gradient std dev = 0.018678104 at pt 24 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 = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.51524 # 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 -2.039231 -0.717120 -0.677011 2 6 0 -2.039107 0.717323 -0.676970 3 6 0 -1.162840 1.368268 0.142699 4 6 0 -0.722478 0.770200 1.451981 5 6 0 -0.722349 -0.770414 1.451828 6 6 0 -1.163082 -1.368295 0.142589 7 1 0 -0.964409 2.434338 0.036941 8 1 0 -2.615063 1.240671 -1.433685 9 1 0 -2.615310 -1.240313 -1.433742 10 1 0 0.271391 1.161557 1.745620 11 1 0 -1.431482 1.138404 2.225488 12 1 0 0.271702 -1.161672 1.745004 13 1 0 -1.430965 -1.138894 2.225554 14 1 0 -0.964821 -2.434381 0.036693 15 6 0 0.650953 0.683928 -1.008871 16 6 0 0.650965 -0.683795 -1.009003 17 6 0 2.345476 -0.000054 0.380689 18 1 0 0.306009 1.434027 -1.692269 19 1 0 0.305869 -1.433812 -1.692402 20 1 0 2.200607 -0.000146 1.468398 21 1 0 3.387225 -0.000041 0.033641 22 8 0 1.679460 1.166122 -0.177021 23 8 0 1.679434 -1.166136 -0.177214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434443 0.000000 3 C 2.405998 1.365075 0.000000 4 C 2.911798 2.503746 1.505266 0.000000 5 C 2.503791 2.911871 2.545940 1.540615 0.000000 6 C 1.365067 2.406013 2.736563 2.545938 1.505262 7 H 3.405386 2.147739 1.089525 2.197777 3.511543 8 H 2.176484 1.085466 2.147142 3.482857 3.994122 9 H 1.085468 2.176478 3.376319 3.994043 3.482903 10 H 3.838951 3.377083 2.160812 1.107772 2.192339 11 H 3.498117 2.995126 2.112585 1.112014 2.178304 12 H 3.377009 3.838805 3.320525 2.192347 1.107778 13 H 2.995457 3.498575 3.270480 2.178304 1.112010 14 H 2.147723 3.405385 3.809276 3.511568 2.197768 15 C 3.051255 2.710663 2.254835 2.819494 3.171137 16 C 2.710809 3.051207 2.971072 3.171260 2.819429 17 C 4.567118 4.567039 3.773225 3.339655 3.339513 18 H 3.340409 2.654066 2.351372 3.374131 3.975227 19 H 2.654083 3.340269 3.657370 3.975212 3.373946 20 H 4.805523 4.805470 3.865593 3.022933 3.022790 21 H 5.519570 5.519480 4.752605 4.415271 4.415125 22 O 4.198243 3.778771 2.867360 2.929114 3.488841 23 O 3.778873 4.198181 3.821528 3.488962 2.928982 6 7 8 9 10 6 C 0.000000 7 H 3.809285 0.000000 8 H 3.376328 2.512418 0.000000 9 H 2.147129 4.288525 2.480984 0.000000 10 H 3.320779 2.463079 4.294864 4.920404 0.000000 11 H 3.270175 2.585989 3.847190 4.522135 1.769346 12 H 2.160795 4.168541 4.920237 4.294817 2.323229 13 H 2.112613 4.216122 4.522660 3.847520 2.901797 14 H 1.089523 4.868719 4.288510 2.512387 4.168864 15 C 2.971229 2.601356 3.340253 3.814669 2.821244 16 C 2.255099 3.664176 3.814560 3.340460 3.337267 17 C 3.773428 4.123078 5.425708 5.425846 2.741205 18 H 3.657587 2.367436 2.938863 3.969010 3.448844 19 H 2.351447 4.423440 3.968833 2.938985 4.307799 20 H 3.865747 4.241828 5.757811 5.757906 2.268982 21 H 4.752819 4.986274 6.302371 6.302533 3.740134 22 O 3.821710 2.940102 4.475231 5.080879 2.383114 23 O 2.867585 4.472045 5.080763 4.475399 3.331371 11 12 13 14 15 11 H 0.000000 12 H 2.902077 0.000000 13 H 2.277298 1.769328 0.000000 14 H 4.215849 2.463149 2.585863 0.000000 15 C 3.873521 3.336750 4.256591 3.664394 0.000000 16 C 4.256633 2.820773 3.873488 2.601691 1.367723 17 C 4.354858 2.740666 4.354536 4.123390 2.295674 18 H 4.295939 4.307398 4.998634 4.423675 1.071759 19 H 4.998455 3.448332 4.295806 2.367607 2.251915 20 H 3.880921 2.268551 3.880508 4.242076 3.001041 21 H 5.414812 3.739603 5.414464 4.986615 3.006963 22 O 3.930748 3.330854 4.556337 4.472306 1.407946 23 O 4.556499 2.382573 3.930473 2.940457 2.274239 16 17 18 19 20 16 C 0.000000 17 C 2.295672 0.000000 18 H 2.251892 3.242402 0.000000 19 H 1.071752 3.242432 2.867839 0.000000 20 H 3.001046 1.097314 3.954260 3.954249 0.000000 21 H 3.006949 1.098036 3.811720 3.811782 1.861878 22 O 2.274244 1.454162 2.062551 3.307989 2.083070 23 O 1.407933 1.454171 3.307950 2.062554 2.083073 21 22 23 21 H 0.000000 22 O 2.078648 0.000000 23 O 2.078650 2.332258 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852446 1.0862840 1.0133844 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6723950041 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000104 0.000000 0.000193 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.120633461276E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.04D-04 Max=6.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.31D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.63D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.38D-06 Max=1.39D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.49D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.62D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 0.000176355 -0.003602924 0.001366259 2 6 0.000177804 0.003601196 0.001366292 3 6 -0.018436554 0.006100852 0.009783132 4 6 -0.000540439 0.000042633 -0.000437579 5 6 -0.000546187 -0.000045302 -0.000435387 6 6 -0.018425340 -0.006095161 0.009777790 7 1 -0.000744036 0.000312050 0.000542240 8 1 0.000696329 -0.000259883 -0.000747883 9 1 0.000695919 0.000259497 -0.000747468 10 1 0.000111237 0.000028760 -0.000688095 11 1 0.000490923 -0.000167764 0.000583846 12 1 0.000109741 -0.000029658 -0.000686581 13 1 0.000489112 0.000168031 0.000582714 14 1 -0.000744339 -0.000312091 0.000542550 15 6 0.016641397 -0.003580685 -0.013499122 16 6 0.016632849 0.003581378 -0.013491896 17 6 0.001788563 -0.000000648 0.001011502 18 1 -0.000994143 0.000300416 0.001202836 19 1 -0.000993607 -0.000300050 0.001202453 20 1 0.000091894 0.000000091 0.000064588 21 1 0.000140099 0.000000045 0.000076283 22 8 0.001589795 0.000574350 0.001315548 23 8 0.001592629 -0.000575134 0.001315978 ------------------------------------------------------------------- Cartesian Forces: Max 0.018436554 RMS 0.005308042 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 = 0.000011139 at pt 45 Maximum DWI gradient std dev = 0.010327074 at pt 47 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 = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.77285 # 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 -2.039167 -0.720073 -0.675870 2 6 0 -2.039042 0.720275 -0.675830 3 6 0 -1.178822 1.373512 0.151190 4 6 0 -0.723105 0.770253 1.451730 5 6 0 -0.722982 -0.770469 1.451578 6 6 0 -1.179055 -1.373534 0.151076 7 1 0 -0.973425 2.437937 0.043224 8 1 0 -2.608299 1.238236 -1.441390 9 1 0 -2.608550 -1.237883 -1.441443 10 1 0 0.272749 1.161749 1.738131 11 1 0 -1.426048 1.136696 2.232225 12 1 0 0.273044 -1.161872 1.737529 13 1 0 -1.425548 -1.137184 2.232279 14 1 0 -0.973839 -2.437981 0.042978 15 6 0 0.665418 0.680896 -1.020593 16 6 0 0.665423 -0.680762 -1.020719 17 6 0 2.347096 -0.000055 0.381582 18 1 0 0.296406 1.438171 -1.682095 19 1 0 0.296270 -1.437952 -1.682232 20 1 0 2.201640 -0.000146 1.469114 21 1 0 3.388805 -0.000040 0.034489 22 8 0 1.680651 1.166493 -0.176154 23 8 0 1.680627 -1.166508 -0.176346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440348 0.000000 3 C 2.409838 1.360389 0.000000 4 C 2.912004 2.502139 1.504328 0.000000 5 C 2.502182 2.912077 2.548617 1.540721 0.000000 6 C 1.360384 2.409852 2.747046 2.548610 1.504326 7 H 3.409682 2.145447 1.089425 2.197208 3.512841 8 H 2.178281 1.085550 2.144298 3.484696 3.994819 9 H 1.085553 2.178275 3.376386 3.994741 3.484739 10 H 3.835832 3.371422 2.161084 1.107709 2.192500 11 H 3.504358 3.000992 2.109006 1.112467 2.177382 12 H 3.371350 3.835690 3.324538 2.192510 1.107715 13 H 3.001307 3.504800 3.270381 2.177383 1.112463 14 H 2.145431 3.409680 3.818534 3.512863 2.197197 15 C 3.065342 2.726631 2.292164 2.836963 3.185238 16 C 2.726769 3.065287 2.999109 3.185350 2.836893 17 C 4.569019 4.568939 3.791024 3.341366 3.341228 18 H 3.335476 2.642397 2.354021 3.362496 3.967007 19 H 2.642419 3.335337 3.666287 3.966990 3.362316 20 H 4.806631 4.806576 3.879611 3.024558 3.024421 21 H 5.521407 5.521316 4.771109 4.416981 4.416841 22 O 4.200702 3.779538 2.885585 2.930027 3.489812 23 O 3.779642 4.200640 3.838676 3.489929 2.929901 6 7 8 9 10 6 C 0.000000 7 H 3.818538 0.000000 8 H 3.376393 2.513200 0.000000 9 H 2.144288 4.288301 2.476119 0.000000 10 H 3.324776 2.460552 4.291345 4.916279 0.000000 11 H 3.270083 2.586469 3.860502 4.531310 1.769369 12 H 2.161071 4.169290 4.916114 4.291296 2.323620 13 H 2.109035 4.216381 4.531817 3.860811 2.900600 14 H 1.089424 4.875918 4.288284 2.513169 4.169601 15 C 2.999262 2.627681 3.347375 3.818074 2.827714 16 C 2.292407 3.680229 3.817954 3.347579 3.340702 17 C 3.791216 4.133298 5.423332 5.423473 2.737321 18 H 3.666495 2.364049 2.921510 3.957012 3.431460 19 H 2.354092 4.428526 3.956831 2.921641 4.296263 20 H 3.879758 4.249523 5.756747 5.756845 2.267816 21 H 4.771312 4.997285 6.298952 6.299118 3.736570 22 O 3.838846 2.951070 4.472255 5.077324 2.376278 23 O 2.885801 4.481543 5.077206 4.472427 3.326879 11 12 13 14 15 11 H 0.000000 12 H 2.900871 0.000000 13 H 2.273880 1.769351 0.000000 14 H 4.216113 2.460624 2.586339 0.000000 15 C 3.893945 3.340207 4.273023 3.680453 0.000000 16 C 4.273061 2.827252 3.893902 2.628011 1.361659 17 C 4.353584 2.736805 4.353272 4.133611 2.292996 18 H 4.287148 4.295881 4.991984 4.428764 1.071084 19 H 4.991810 3.430965 4.287017 2.364230 2.250234 20 H 3.877482 2.267408 3.877082 4.249773 3.003738 21 H 5.413411 3.736062 5.413073 4.997627 2.998951 22 O 3.931000 3.326383 4.555870 4.481804 1.406976 23 O 4.556029 2.375759 3.930733 2.951429 2.270750 16 17 18 19 20 16 C 0.000000 17 C 2.292997 0.000000 18 H 2.250216 3.245395 0.000000 19 H 1.071078 3.245421 2.876122 0.000000 20 H 3.003743 1.097216 3.953327 3.953315 0.000000 21 H 2.998943 1.098012 3.818121 3.818178 1.862124 22 O 2.270756 1.454666 2.063445 3.311784 2.083119 23 O 1.406966 1.454674 3.311752 2.063448 2.083122 21 22 23 21 H 0.000000 22 O 2.079173 0.000000 23 O 2.079175 2.333001 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786927 1.0814284 1.0093590 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3347411876 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000088 0.000000 0.000199 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.155439087367E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.14D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.76D-04 Max=6.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.76D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.99D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.81D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.23D-06 Max=1.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.27D-08 NDo= 72 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 -0.000276976 -0.002986896 0.001092446 2 6 -0.000276320 0.002985431 0.001092241 3 6 -0.019090689 0.006446176 0.010524410 4 6 -0.001004559 0.000105478 -0.000141519 5 6 -0.001010322 -0.000107416 -0.000140711 6 6 -0.019079954 -0.006441349 0.010518915 7 1 -0.001074290 0.000410226 0.000728062 8 1 0.000676428 -0.000252953 -0.000740763 9 1 0.000676020 0.000252575 -0.000740313 10 1 0.000132224 0.000010041 -0.000828112 11 1 0.000617604 -0.000186000 0.000740342 12 1 0.000130732 -0.000010848 -0.000826845 13 1 0.000615919 0.000186244 0.000739132 14 1 -0.001074384 -0.000410226 0.000728224 15 6 0.017433182 -0.002739472 -0.014429364 16 6 0.017424983 0.002740114 -0.014422129 17 6 0.002083753 -0.000000652 0.001132998 18 1 -0.000772737 0.000268904 0.001000583 19 1 -0.000772203 -0.000268618 0.001000207 20 1 0.000115899 0.000000076 0.000074929 21 1 0.000170869 0.000000023 0.000093798 22 8 0.002176168 0.000566896 0.001401414 23 8 0.002178652 -0.000567755 0.001402055 ------------------------------------------------------------------- Cartesian Forces: Max 0.019090689 RMS 0.005551386 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 = 0.000006716 at pt 34 Maximum DWI gradient std dev = 0.007205692 at pt 47 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 = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03048 # 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 -2.039475 -0.722379 -0.675011 2 6 0 -2.039349 0.722580 -0.674971 3 6 0 -1.194621 1.378767 0.159903 4 6 0 -0.724101 0.770349 1.451742 5 6 0 -0.723983 -0.770567 1.451590 6 6 0 -1.194845 -1.378785 0.159783 7 1 0 -0.985380 2.442259 0.051098 8 1 0 -2.602044 1.235960 -1.448598 9 1 0 -2.602299 -1.235609 -1.448646 10 1 0 0.274248 1.161749 1.729577 11 1 0 -1.419632 1.134959 2.240186 12 1 0 0.274529 -1.161880 1.728986 13 1 0 -1.419147 -1.135444 2.240228 14 1 0 -0.985795 -2.442302 0.050854 15 6 0 0.679871 0.678697 -1.032546 16 6 0 0.679869 -0.678563 -1.032665 17 6 0 2.348896 -0.000056 0.382536 18 1 0 0.289614 1.441531 -1.674211 19 1 0 0.289484 -1.441309 -1.674350 20 1 0 2.202855 -0.000145 1.469892 21 1 0 3.390620 -0.000040 0.035496 22 8 0 1.682157 1.166831 -0.175293 23 8 0 1.682135 -1.166846 -0.175485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444960 0.000000 3 C 2.413643 1.356894 0.000000 4 C 2.912306 2.501014 1.503466 0.000000 5 C 2.501055 2.912377 2.551390 1.540916 0.000000 6 C 1.356890 2.413657 2.757552 2.551379 1.503465 7 H 3.413691 2.143670 1.089328 2.196669 3.514535 8 H 2.179453 1.085672 2.142081 3.486465 3.995542 9 H 1.085674 2.179448 3.376973 3.995466 3.486504 10 H 3.832140 3.365628 2.160683 1.107740 2.192621 11 H 3.511736 3.008695 2.106574 1.112810 2.176428 12 H 3.365557 3.832001 3.327958 2.192632 1.107745 13 H 3.008995 3.512163 3.270996 2.176429 1.112806 14 H 2.143655 3.413690 3.828324 3.514555 2.196658 15 C 3.079884 2.742981 2.329324 2.855035 3.200329 16 C 2.743113 3.079821 3.027960 3.200432 2.854959 17 C 4.571428 4.571348 3.808836 3.343656 3.343523 18 H 3.332501 2.634282 2.360268 3.354055 3.961236 19 H 2.634309 3.332363 3.676939 3.961217 3.353880 20 H 4.808284 4.808229 3.893625 3.026725 3.026593 21 H 5.523814 5.523723 4.789679 4.419297 4.419162 22 O 4.203496 3.781091 2.903985 2.931642 3.491385 23 O 3.781197 4.203435 3.855950 3.491499 2.931521 6 7 8 9 10 6 C 0.000000 7 H 3.828324 0.000000 8 H 3.376980 2.513534 0.000000 9 H 2.142072 4.288400 2.471569 0.000000 10 H 3.328183 2.458386 4.287116 4.911512 0.000000 11 H 3.270705 2.586448 3.874975 4.541561 1.769370 12 H 2.160672 4.170431 4.911349 4.287064 2.323629 13 H 2.106603 4.216681 4.542052 3.875264 2.899214 14 H 1.089328 4.884561 4.288383 2.513502 4.170731 15 C 3.028109 2.656595 3.354789 3.822349 2.833229 16 C 2.329549 3.699613 3.822219 3.354992 3.343839 17 C 3.809018 4.146342 5.421494 5.421637 2.732850 18 H 3.677137 2.367226 2.907723 3.947293 3.415302 19 H 2.360336 4.436728 3.947109 2.907863 4.285191 20 H 3.893765 4.259479 5.756092 5.756192 2.266486 21 H 4.789872 5.011432 6.296210 6.296379 3.732484 22 O 3.856109 2.965422 4.469952 5.074417 2.368705 23 O 2.904193 4.493620 5.074296 4.470128 3.321710 11 12 13 14 15 11 H 0.000000 12 H 2.899478 0.000000 13 H 2.270402 1.769351 0.000000 14 H 4.216418 2.458459 2.586316 0.000000 15 C 3.914953 3.343364 4.290458 3.699842 0.000000 16 C 4.290492 2.832775 3.914900 2.656920 1.357261 17 C 4.352117 2.732354 4.351812 4.146654 2.291027 18 H 4.282291 4.284825 4.988336 4.436967 1.070491 19 H 4.988169 3.414821 4.282160 2.367415 2.249165 20 H 3.873529 2.266098 3.873141 4.259729 3.007075 21 H 5.411784 3.731997 5.411455 5.011775 2.991581 22 O 3.931495 3.321233 4.555578 4.493879 1.406319 23 O 4.555736 2.368204 3.931234 2.965783 2.268285 16 17 18 19 20 16 C 0.000000 17 C 2.291030 0.000000 18 H 2.249151 3.247926 0.000000 19 H 1.070486 3.247948 2.882840 0.000000 20 H 3.007080 1.097119 3.952759 3.952746 0.000000 21 H 2.991577 1.098010 3.823279 3.823333 1.862331 22 O 2.268292 1.455107 2.064314 3.314981 2.083169 23 O 1.406312 1.455114 3.314955 2.064316 2.083172 21 22 23 21 H 0.000000 22 O 2.079631 0.000000 23 O 2.079632 2.333676 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716912 1.0761749 1.0050868 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9578250428 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000073 0.000000 0.000200 Rot= 1.000000 0.000000 -0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.190796632926E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.54D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.13D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.47D-08 Max=3.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.36D-08 NDo= 72 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 -0.000616740 -0.002323612 0.000826486 2 6 -0.000616546 0.002322257 0.000826287 3 6 -0.018776612 0.006276290 0.010589399 4 6 -0.001433290 0.000151594 0.000189347 5 6 -0.001438886 -0.000152985 0.000189288 6 6 -0.018766782 -0.006272235 0.010584097 7 1 -0.001358030 0.000475219 0.000878252 8 1 0.000613421 -0.000230656 -0.000680206 9 1 0.000613040 0.000230304 -0.000679795 10 1 0.000139129 -0.000012743 -0.000922988 11 1 0.000710179 -0.000180586 0.000842592 12 1 0.000137666 0.000012028 -0.000921886 13 1 0.000708607 0.000180817 0.000841351 14 1 -0.001357957 -0.000475163 0.000878315 15 6 0.017263685 -0.001950058 -0.014479518 16 6 0.017256388 0.001950774 -0.014472775 17 6 0.002274416 -0.000000582 0.001183637 18 1 -0.000490025 0.000215057 0.000732612 19 1 -0.000489533 -0.000214846 0.000732257 20 1 0.000131137 0.000000068 0.000080045 21 1 0.000194279 0.000000004 0.000110938 22 8 0.002650189 0.000486957 0.001335726 23 8 0.002652266 -0.000487904 0.001336537 ------------------------------------------------------------------- Cartesian Forces: Max 0.018776612 RMS 0.005497617 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 = 0.000004028 at pt 34 Maximum DWI gradient std dev = 0.005231199 at pt 47 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28812 # 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 -2.040049 -0.724176 -0.674363 2 6 0 -2.039924 0.724375 -0.674322 3 6 0 -1.210264 1.383875 0.168710 4 6 0 -0.725459 0.770476 1.452025 5 6 0 -0.725345 -0.770695 1.451873 6 6 0 -1.210480 -1.383890 0.168587 7 1 0 -1.000174 2.447168 0.060484 8 1 0 -2.596375 1.233873 -1.455200 9 1 0 -2.596633 -1.233526 -1.455244 10 1 0 0.275820 1.161536 1.720063 11 1 0 -1.412333 1.133338 2.249143 12 1 0 0.276085 -1.161673 1.719483 13 1 0 -1.411863 -1.133820 2.249172 14 1 0 -1.000586 -2.447211 0.060240 15 6 0 0.694266 0.677112 -1.044589 16 6 0 0.694259 -0.676977 -1.044704 17 6 0 2.350868 -0.000056 0.383536 18 1 0 0.285635 1.444166 -1.668696 19 1 0 0.285510 -1.443941 -1.668839 20 1 0 2.204208 -0.000144 1.470713 21 1 0 3.392679 -0.000040 0.036698 22 8 0 1.683964 1.167109 -0.174492 23 8 0 1.683943 -1.167125 -0.174683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448551 0.000000 3 C 2.417269 1.354245 0.000000 4 C 2.912671 2.500259 1.502728 0.000000 5 C 2.500298 2.912741 2.554177 1.541170 0.000000 6 C 1.354242 2.417283 2.767765 2.554164 1.502727 7 H 3.417421 2.142204 1.089240 2.196168 3.516552 8 H 2.180174 1.085816 2.140302 3.488126 3.996263 9 H 1.085818 2.180170 3.377874 3.996190 3.488160 10 H 3.827849 3.359592 2.159763 1.107850 2.192663 11 H 3.520124 3.017909 2.105185 1.113041 2.175530 12 H 3.359520 3.827712 3.330757 2.192675 1.107855 13 H 3.018192 3.520536 3.272270 2.175531 1.113037 14 H 2.142189 3.417420 3.838352 3.516570 2.196157 15 C 3.094697 2.759551 2.366188 2.873573 3.216172 16 C 2.759677 3.094628 3.057236 3.216267 2.873492 17 C 4.574238 4.574158 3.826627 3.346518 3.346389 18 H 3.331548 2.629658 2.370108 3.348892 3.957985 19 H 2.629690 3.331411 3.689237 3.957966 3.348721 20 H 4.810331 4.810276 3.907599 3.029382 3.029255 21 H 5.526709 5.526617 4.808298 4.422206 4.422076 22 O 4.206554 3.783277 2.922555 2.933973 3.493554 23 O 3.783384 4.206494 3.873235 3.493665 2.933856 6 7 8 9 10 6 C 0.000000 7 H 3.838349 0.000000 8 H 3.377880 2.513413 0.000000 9 H 2.140294 4.288779 2.467399 0.000000 10 H 3.330970 2.456667 4.282177 4.906107 0.000000 11 H 3.271987 2.585779 3.890274 4.552703 1.769344 12 H 2.159753 4.171912 4.905944 4.282121 2.323209 13 H 2.105214 4.217028 4.553177 3.890543 2.897739 14 H 1.089240 4.894379 4.288762 2.513382 4.172203 15 C 3.057382 2.688013 3.362574 3.827426 2.837793 16 C 2.366396 3.721938 3.827287 3.362776 3.346514 17 C 3.826800 4.162061 5.420217 5.420363 2.727898 18 H 3.689427 2.376843 2.897549 3.939933 3.400539 19 H 2.370174 4.447952 3.939745 2.897697 4.274724 20 H 3.907733 4.271550 5.755811 5.755913 2.265029 21 H 4.808483 5.028573 6.294209 6.294381 3.727974 22 O 3.873384 2.983012 4.468330 5.072168 2.360559 23 O 2.922756 4.508093 5.072045 4.468509 3.315952 11 12 13 14 15 11 H 0.000000 12 H 2.897994 0.000000 13 H 2.267158 1.769326 0.000000 14 H 4.216771 2.456742 2.585646 0.000000 15 C 3.936315 3.346057 4.308610 3.722172 0.000000 16 C 4.308642 2.837345 3.936251 2.688332 1.354089 17 C 4.350489 2.727423 4.350191 4.162371 2.289635 18 H 4.281259 4.274371 4.987706 4.448191 1.069982 19 H 4.987547 3.400071 4.281128 2.377037 2.248474 20 H 3.869121 2.264662 3.868744 4.271800 3.010871 21 H 5.409954 3.727507 5.409632 5.028914 2.984820 22 O 3.932200 3.315492 4.555498 4.508350 1.405941 23 O 4.555654 2.360075 3.931945 2.983371 2.266585 16 17 18 19 20 16 C 0.000000 17 C 2.289639 0.000000 18 H 2.248464 3.250019 0.000000 19 H 1.069979 3.250038 2.888108 0.000000 20 H 3.010875 1.097025 3.952574 3.952560 0.000000 21 H 2.984819 1.098028 3.827247 3.827297 1.862488 22 O 2.266592 1.455483 2.065123 3.317579 2.083226 23 O 1.405936 1.455489 3.317557 2.065125 2.083230 21 22 23 21 H 0.000000 22 O 2.080035 0.000000 23 O 2.080036 2.334234 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644351 1.0705855 1.0006282 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5505207863 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000061 0.000000 0.000197 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.225343068896E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.52D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.38D-04 Max=5.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.01D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.01D-05 Max=3.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.56D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.78D-08 Max=3.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.45D-08 NDo= 72 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 -0.000830779 -0.001751741 0.000607597 2 6 -0.000830852 0.001750426 0.000607552 3 6 -0.017956669 0.005787178 0.010244212 4 6 -0.001789558 0.000175401 0.000498567 5 6 -0.001794921 -0.000176351 0.000497978 6 6 -0.017947959 -0.005783853 0.010239312 7 1 -0.001575290 0.000506581 0.000987372 8 1 0.000530110 -0.000200917 -0.000594620 9 1 0.000529776 0.000200602 -0.000594281 10 1 0.000133050 -0.000035249 -0.000976359 11 1 0.000766988 -0.000157432 0.000891920 12 1 0.000131645 0.000034623 -0.000975374 13 1 0.000765516 0.000157658 0.000890696 14 1 -0.001575083 -0.000506472 0.000987364 15 6 0.016567113 -0.001342604 -0.013968657 16 6 0.016560969 0.001343418 -0.013962698 17 6 0.002384039 -0.000000487 0.001182082 18 1 -0.000212930 0.000159571 0.000461103 19 1 -0.000212497 -0.000159416 0.000460785 20 1 0.000136878 0.000000063 0.000080652 21 1 0.000211312 -0.000000010 0.000127476 22 8 0.003003743 0.000362112 0.001153182 23 8 0.003005400 -0.000363099 0.001154141 ------------------------------------------------------------------- Cartesian Forces: Max 0.017956669 RMS 0.005276695 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 = 0.000002424 at pt 34 Maximum DWI gradient std dev = 0.003937902 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54578 # 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 -2.040814 -0.725576 -0.673875 2 6 0 -2.040689 0.725774 -0.673834 3 6 0 -1.225775 1.388719 0.177535 4 6 0 -0.727164 0.770619 1.452573 5 6 0 -0.727055 -0.770838 1.452420 6 6 0 -1.225984 -1.388732 0.177407 7 1 0 -1.017592 2.452508 0.071263 8 1 0 -2.591341 1.231998 -1.461142 9 1 0 -2.591602 -1.231655 -1.461182 10 1 0 0.277380 1.161108 1.709726 11 1 0 -1.404291 1.131952 2.258848 12 1 0 0.277631 -1.161251 1.709155 13 1 0 -1.403835 -1.132432 2.258864 14 1 0 -1.018002 -2.452549 0.071018 15 6 0 0.708578 0.675963 -1.056603 16 6 0 0.708566 -0.675828 -1.056712 17 6 0 2.353005 -0.000056 0.384566 18 1 0 0.284313 1.446167 -1.665482 19 1 0 0.284192 -1.445940 -1.665627 20 1 0 2.205638 -0.000144 1.471558 21 1 0 3.394984 -0.000040 0.038127 22 8 0 1.686057 1.167311 -0.173802 23 8 0 1.686036 -1.167327 -0.173992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451350 0.000000 3 C 2.420626 1.352187 0.000000 4 C 2.913083 2.499793 1.502126 0.000000 5 C 2.499828 2.913149 2.556901 1.541457 0.000000 6 C 1.352185 2.420639 2.777452 2.556886 1.502125 7 H 3.420882 2.140913 1.089165 2.195705 3.518802 8 H 2.180588 1.085971 2.138830 3.489664 3.996968 9 H 1.085973 2.180585 3.378940 3.996898 3.489694 10 H 3.822976 3.353255 2.158447 1.108025 2.192604 11 H 3.529367 3.028302 2.104677 1.113168 2.174761 12 H 3.353182 3.822840 3.332932 2.192617 1.108029 13 H 3.028569 3.529764 3.274117 2.174762 1.113164 14 H 2.140899 3.420882 3.848358 3.518820 2.195694 15 C 3.109654 2.776231 2.402673 2.892452 3.232564 16 C 2.776351 3.109580 3.086648 3.232652 2.892366 17 C 4.577371 4.577291 3.844376 3.349929 3.349804 18 H 3.332561 2.628300 2.383354 3.346896 3.957181 19 H 2.628336 3.332426 3.703044 3.957163 3.346729 20 H 4.812638 4.812583 3.921483 3.032452 3.032330 21 H 5.530031 5.529940 4.826956 4.425684 4.425557 22 O 4.209828 3.785977 2.941296 2.937021 3.496302 23 O 3.786085 4.209769 3.890449 3.496410 2.936908 6 7 8 9 10 6 C 0.000000 7 H 3.848354 0.000000 8 H 3.378945 2.512886 0.000000 9 H 2.138822 4.289400 2.463653 0.000000 10 H 3.333135 2.455449 4.276562 4.900105 0.000000 11 H 3.273842 2.584364 3.906075 4.564534 1.769295 12 H 2.158438 4.173673 4.899941 4.276504 2.322359 13 H 2.104705 4.217414 4.564991 3.906325 2.896267 14 H 1.089166 4.905058 4.289382 2.512855 4.173955 15 C 3.086791 2.721737 3.370800 3.833260 2.841456 16 C 2.402866 3.746790 3.833112 3.371001 3.348647 17 C 3.844542 4.180210 5.419516 5.419665 2.722604 18 H 3.703227 2.392480 2.890849 3.934889 3.387231 19 H 2.383417 4.461986 3.934699 2.891005 4.264944 20 H 3.921611 4.285503 5.755858 5.755961 2.263494 21 H 4.827132 5.048457 6.292997 6.293172 3.723165 22 O 3.890589 3.003582 4.467388 5.070577 2.352038 23 O 2.941490 4.524706 5.070451 4.467571 3.309730 11 12 13 14 15 11 H 0.000000 12 H 2.896516 0.000000 13 H 2.264383 1.769277 0.000000 14 H 4.217164 2.455526 2.584231 0.000000 15 C 3.957822 3.348207 4.327228 3.747025 0.000000 16 C 4.327259 2.841014 3.957749 2.722049 1.351791 17 C 4.348753 2.722148 4.348462 4.180517 2.288692 18 H 4.283746 4.264603 4.989940 4.462224 1.069555 19 H 4.989790 3.386774 4.283614 2.392678 2.247996 20 H 3.864331 2.263147 3.863965 4.285750 3.014947 21 H 5.407962 3.722719 5.407647 5.048794 2.978622 22 O 3.933101 3.309288 4.555668 4.524959 1.405783 23 O 4.555823 2.351571 3.932851 3.003939 2.265424 16 17 18 19 20 16 C 0.000000 17 C 2.288697 0.000000 18 H 2.247988 3.251730 0.000000 19 H 1.069552 3.251747 2.892106 0.000000 20 H 3.014950 1.096936 3.952761 3.952746 0.000000 21 H 2.978624 1.098062 3.830153 3.830199 1.862597 22 O 2.265431 1.455796 2.065855 3.319615 2.083296 23 O 1.405779 1.455801 3.319596 2.065857 2.083300 21 22 23 21 H 0.000000 22 O 2.080398 0.000000 23 O 2.080397 2.334638 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570882 1.0647148 0.9960291 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1206756649 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000054 0.000000 0.000192 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.258333427573E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.15D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.70D-05 Max=1.54D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.87D-05 Max=3.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.08D-06 Max=6.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.46D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.52D-07 Max=1.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 18 RMS=2.69D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.37D-09 Max=4.37D-08 NDo= 72 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 -0.000948381 -0.001300028 0.000434069 2 6 -0.000948607 0.001298722 0.000434256 3 6 -0.016884268 0.005132742 0.009676425 4 6 -0.002062653 0.000178593 0.000758462 5 6 -0.002067770 -0.000179186 0.000757593 6 6 -0.016876739 -0.005130092 0.009672022 7 1 -0.001720908 0.000507887 0.001056312 8 1 0.000441026 -0.000168722 -0.000502355 9 1 0.000440749 0.000168451 -0.000502103 10 1 0.000116176 -0.000054515 -0.000993611 11 1 0.000790398 -0.000124725 0.000896930 12 1 0.000114850 0.000053973 -0.000992713 13 1 0.000789014 0.000124953 0.000895762 14 1 -0.001720602 -0.000507737 0.001056253 15 6 0.015597297 -0.000912434 -0.013120546 16 6 0.015592358 0.000913321 -0.013115520 17 6 0.002431685 -0.000000388 0.001143218 18 1 0.000025595 0.000111887 0.000220094 19 1 0.000025967 -0.000111770 0.000219819 20 1 0.000133685 0.000000058 0.000077696 21 1 0.000222991 -0.000000020 0.000142985 22 8 0.003253437 0.000220479 0.000891935 23 8 0.003254699 -0.000221449 0.000893018 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884268 RMS 0.004966684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089184 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80345 # 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 -2.041719 -0.726671 -0.673516 2 6 0 -2.041594 0.726868 -0.673475 3 6 0 -1.241176 1.393223 0.186334 4 6 0 -0.729199 0.770764 1.453370 5 6 0 -0.729095 -0.770984 1.453216 6 6 0 -1.241378 -1.393234 0.186202 7 1 0 -1.037353 2.458113 0.083289 8 1 0 -2.586962 1.230350 -1.466414 9 1 0 -2.587225 -1.230008 -1.466452 10 1 0 0.278842 1.160480 1.698716 11 1 0 -1.395669 1.130872 2.269065 12 1 0 0.279078 -1.160629 1.698155 13 1 0 -1.395228 -1.131349 2.269068 14 1 0 -1.037759 -2.458152 0.083044 15 6 0 0.722797 0.675124 -1.068488 16 6 0 0.722781 -0.674987 -1.068594 17 6 0 2.355301 -0.000057 0.385614 18 1 0 0.285399 1.447639 -1.664388 19 1 0 0.285283 -1.447410 -1.664536 20 1 0 2.207079 -0.000143 1.472405 21 1 0 3.397538 -0.000041 0.039813 22 8 0 1.688429 1.167425 -0.173270 23 8 0 1.688410 -1.167443 -0.173460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453539 0.000000 3 C 2.423667 1.350545 0.000000 4 C 2.913531 2.499556 1.501651 0.000000 5 C 2.499587 2.913594 2.559494 1.541747 0.000000 6 C 1.350543 2.423680 2.786458 2.559478 1.501651 7 H 3.424084 2.139720 1.089106 2.195274 3.521191 8 H 2.180804 1.086127 2.137579 3.491080 3.997655 9 H 1.086128 2.180801 3.380073 3.997588 3.491105 10 H 3.817569 3.346601 2.156833 1.108251 2.192432 11 H 3.539298 3.039570 2.104868 1.113203 2.174164 12 H 3.346527 3.817433 3.334507 2.192446 1.108255 13 H 3.039821 3.539678 3.276428 2.174165 1.113199 14 H 2.139707 3.424085 3.858127 3.521207 2.195264 15 C 3.124673 2.792950 2.438736 2.911564 3.249339 16 C 2.793066 3.124594 3.116001 3.249421 2.911474 17 C 4.580776 4.580696 3.862070 3.353864 3.353744 18 H 3.335405 2.629889 2.399701 3.347832 3.958653 19 H 2.629928 3.335273 3.718197 3.958637 3.347669 20 H 4.815091 4.815036 3.935214 3.035850 3.035734 21 H 5.533747 5.533655 4.845650 4.429700 4.429578 22 O 4.213295 3.789112 2.960217 2.940786 3.499615 23 O 3.789221 4.213236 3.907548 3.499722 2.940677 6 7 8 9 10 6 C 0.000000 7 H 3.858120 0.000000 8 H 3.380078 2.512025 0.000000 9 H 2.137572 4.290227 2.460358 0.000000 10 H 3.334700 2.454756 4.270336 4.893575 0.000000 11 H 3.276162 2.582165 3.922102 4.576861 1.769227 12 H 2.156825 4.175652 4.893409 4.270275 2.321109 13 H 2.104895 4.217812 4.577300 3.922334 2.894874 14 H 1.089106 4.916265 4.290209 2.511996 4.175923 15 C 3.116141 2.757493 3.379515 3.839811 2.844308 16 C 2.438916 3.773754 3.839657 3.379716 3.350228 17 C 3.862228 4.200487 5.419397 5.419547 2.717124 18 H 3.718372 2.413526 2.887363 3.932041 3.375348 19 H 2.399762 4.478545 3.931849 2.887525 4.255890 20 H 3.935337 4.301046 5.756179 5.756284 2.261937 21 H 4.845819 5.070766 6.292600 6.292778 3.718203 22 O 3.907681 3.026811 4.467119 5.069638 2.343356 23 O 2.960405 4.543166 5.069511 4.467304 3.303203 11 12 13 14 15 11 H 0.000000 12 H 2.895115 0.000000 13 H 2.262221 1.769209 0.000000 14 H 4.217569 2.454834 2.582032 0.000000 15 C 3.979305 3.349804 4.346108 3.773990 0.000000 16 C 4.346139 2.843873 3.979222 2.757797 1.350111 17 C 4.346972 2.716688 4.346687 4.200790 2.288089 18 H 4.289334 4.255560 4.994774 4.478780 1.069202 19 H 4.994633 3.374903 4.289201 2.413726 2.247630 20 H 3.859230 2.261610 3.858875 4.301291 3.019141 21 H 5.405864 3.717776 5.405557 5.071099 2.972948 22 O 3.934209 3.302777 4.556130 4.543414 1.405782 23 O 4.556284 2.342905 3.933963 3.027164 2.264627 16 17 18 19 20 16 C 0.000000 17 C 2.288094 0.000000 18 H 2.247624 3.253125 0.000000 19 H 1.069200 3.253140 2.895049 0.000000 20 H 3.019144 1.096852 3.953276 3.953262 0.000000 21 H 2.972953 1.098106 3.832165 3.832208 1.862662 22 O 2.264634 1.456050 2.066506 3.321153 2.083377 23 O 1.405780 1.456055 3.321138 2.066508 2.083381 21 22 23 21 H 0.000000 22 O 2.080730 0.000000 23 O 2.080729 2.334868 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8497770 1.0586071 0.9913204 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.6746103899 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000054 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.289377522995E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.60D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.37D-05 Max=1.50D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.86D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.69D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.83D-07 Max=7.78D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.48D-07 Max=1.35D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.65D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.75D-08 NDo= 72 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 -0.001002581 -0.000957672 0.000296896 2 6 -0.001002895 0.000956369 0.000297338 3 6 -0.015702836 0.004419939 0.009005045 4 6 -0.002256350 0.000166466 0.000960123 5 6 -0.002261228 -0.000166778 0.000959154 6 6 -0.015696451 -0.004417893 0.009001163 7 1 -0.001798777 0.000484808 0.001088989 8 1 0.000355413 -0.000137212 -0.000414388 9 1 0.000355197 0.000136988 -0.000414227 10 1 0.000091220 -0.000068909 -0.000980894 11 1 0.000785073 -0.000089995 0.000868761 12 1 0.000089986 0.000068442 -0.000980065 13 1 0.000783769 0.000090230 0.000867677 14 1 -0.001798402 -0.000484631 0.001088896 15 6 0.014500208 -0.000618963 -0.012090180 16 6 0.014496413 0.000619884 -0.012086124 17 6 0.002432192 -0.000000295 0.001078494 18 1 0.000213758 0.000074971 0.000024570 19 1 0.000214074 -0.000074881 0.000024336 20 1 0.000122962 0.000000055 0.000072025 21 1 0.000230220 -0.000000026 0.000157132 22 8 0.003424067 0.000085376 0.000587051 23 8 0.003424967 -0.000086272 0.000588227 ------------------------------------------------------------------- Cartesian Forces: Max 0.015702836 RMS 0.004615269 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566365 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06113 # 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 -2.042737 -0.727531 -0.673266 2 6 0 -2.042612 0.727727 -0.673225 3 6 0 -1.256488 1.397341 0.195088 4 6 0 -0.731547 0.770900 1.454398 5 6 0 -0.731448 -0.771120 1.454244 6 6 0 -1.256684 -1.397350 0.194953 7 1 0 -1.059139 2.463818 0.096406 8 1 0 -2.583226 1.228930 -1.471051 9 1 0 -2.583492 -1.228591 -1.471087 10 1 0 0.280118 1.159681 1.687196 11 1 0 -1.386639 1.130124 2.279590 12 1 0 0.280338 -1.159835 1.686643 13 1 0 -1.386213 -1.130598 2.279580 14 1 0 -1.059541 -2.463855 0.096159 15 6 0 0.736918 0.674501 -1.080171 16 6 0 0.736898 -0.674364 -1.080272 17 6 0 2.357749 -0.000057 0.386665 18 1 0 0.288605 1.448691 -1.665171 19 1 0 0.288492 -1.448462 -1.665321 20 1 0 2.208462 -0.000142 1.473232 21 1 0 3.400345 -0.000041 0.041786 22 8 0 1.691085 1.167454 -0.172938 23 8 0 1.691066 -1.167471 -0.173127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455257 0.000000 3 C 2.426377 1.349200 0.000000 4 C 2.914012 2.499507 1.501284 0.000000 5 C 2.499535 2.914072 2.561906 1.542020 0.000000 6 C 1.349200 2.426389 2.794690 2.561889 1.501283 7 H 3.427034 2.138589 1.089063 2.194864 3.523624 8 H 2.180900 1.086275 2.136496 3.492385 3.998328 9 H 1.086276 2.180897 3.381212 3.998266 3.492407 10 H 3.811692 3.339647 2.154999 1.108517 2.192150 11 H 3.549746 3.051449 2.105586 1.113162 2.173753 12 H 3.339571 3.811556 3.335523 2.192165 1.108521 13 H 3.051685 3.550110 3.279086 2.173754 1.113158 14 H 2.138577 3.427036 3.867481 3.523639 2.194855 15 C 3.139705 2.809667 2.474358 2.930823 3.266370 16 C 2.809778 3.139622 3.145170 3.266447 2.930729 17 C 4.584424 4.584344 3.879707 3.358300 3.358183 18 H 3.339906 2.634069 2.418784 3.351392 3.962174 19 H 2.634112 3.339775 3.734525 3.962158 3.351232 20 H 4.817596 4.817541 3.948732 3.039492 3.039381 21 H 5.537841 5.537750 4.864388 4.434226 4.434108 22 O 4.216956 3.792643 2.979341 2.945272 3.503491 23 O 3.792752 4.216898 3.924528 3.503595 2.945166 6 7 8 9 10 6 C 0.000000 7 H 3.867473 0.000000 8 H 3.381216 2.510918 0.000000 9 H 2.136489 4.291220 2.457521 0.000000 10 H 3.335709 2.454586 4.263572 4.886599 0.000000 11 H 3.278829 2.579203 3.938132 4.589506 1.769148 12 H 2.154992 4.177787 4.886432 4.263509 2.319515 13 H 2.105612 4.218181 4.589928 3.938347 2.893605 14 H 1.089064 4.927673 4.291203 2.510889 4.178049 15 C 3.145307 2.794961 3.388736 3.847037 2.846468 16 C 2.474526 3.802434 3.846876 3.388937 3.351305 17 C 3.879859 4.222564 5.419847 5.419999 2.711627 18 H 3.734693 2.439272 2.886761 3.931215 3.364812 19 H 2.418844 4.497302 3.931021 2.886930 4.247570 20 H 3.948851 4.317866 5.756708 5.756815 2.260416 21 H 4.864551 5.095153 6.293025 6.293205 3.713240 22 O 3.924653 3.052349 4.467505 5.069341 2.334735 23 O 2.979523 4.563172 5.069212 4.467693 3.296546 11 12 13 14 15 11 H 0.000000 12 H 2.893840 0.000000 13 H 2.260722 1.769130 0.000000 14 H 4.217943 2.454665 2.579072 0.000000 15 C 4.000635 3.350897 4.365088 3.802670 0.000000 16 C 4.365119 2.846041 4.000544 2.795257 1.348866 17 C 4.345218 2.711210 4.344939 4.222861 2.287734 18 H 4.297566 4.247250 5.001880 4.497533 1.068916 19 H 5.001749 3.364378 4.297432 2.439474 2.247323 20 H 3.853890 2.260109 3.853545 4.318107 3.023318 21 H 5.403727 3.712832 5.403427 5.095480 2.967767 22 O 3.935565 3.296137 4.556934 4.563415 1.405883 23 O 4.557086 2.334300 3.935324 3.052697 2.264065 16 17 18 19 20 16 C 0.000000 17 C 2.287739 0.000000 18 H 2.247318 3.254268 0.000000 19 H 1.068914 3.254281 2.897153 0.000000 20 H 3.023319 1.096775 3.954054 3.954040 0.000000 21 H 2.967773 1.098157 3.833465 3.833506 1.862693 22 O 2.264071 1.456255 2.067076 3.322271 2.083468 23 O 1.405881 1.456259 3.322258 2.067078 2.083472 21 22 23 21 H 0.000000 22 O 2.081039 0.000000 23 O 2.081038 2.334925 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8425935 1.0522958 0.9865202 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2170765437 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000060 0.000000 0.000182 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=911121. 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) = -0.318292434340E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.64D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.84D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.12D-05 Max=1.46D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.36D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.56D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.10D-09 Max=3.67D-08 NDo= 72 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 -0.001019249 -0.000703775 0.000189524 2 6 -0.001019618 0.000702484 0.000190201 3 6 -0.014495110 0.003716898 0.008299847 4 6 -0.002381715 0.000145099 0.001105292 5 6 -0.002386367 -0.000145199 0.001104354 6 6 -0.014489777 -0.003715372 0.008296467 7 1 -0.001817679 0.000443771 0.001090577 8 1 0.000278808 -0.000108371 -0.000336375 9 1 0.000278655 0.000108189 -0.000336302 10 1 0.000060996 -0.000077890 -0.000944594 11 1 0.000756662 -0.000058575 0.000818198 12 1 0.000059862 0.000077490 -0.000943827 13 1 0.000755435 0.000058817 0.000817217 14 1 -0.001817264 -0.000443582 0.001090467 15 6 0.013359696 -0.000421718 -0.010982535 16 6 0.013356901 0.000422625 -0.010979383 17 6 0.002397234 -0.000000215 0.000996815 18 1 0.000351559 0.000048423 -0.000122567 19 1 0.000351831 -0.000048351 -0.000122770 20 1 0.000106548 0.000000050 0.000064420 21 1 0.000233793 -0.000000029 0.000169721 22 8 0.003539112 -0.000027582 0.000267012 23 8 0.003539688 0.000026811 0.000268241 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495110 RMS 0.004251500 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305340 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.31882 # 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 -2.043852 -0.728209 -0.673107 2 6 0 -2.043728 0.728403 -0.673065 3 6 0 -1.271732 1.401049 0.203795 4 6 0 -0.734197 0.771019 1.455641 5 6 0 -0.734102 -0.771240 1.455485 6 6 0 -1.271923 -1.401057 0.203656 7 1 0 -1.082622 2.469470 0.110447 8 1 0 -2.580094 1.227733 -1.475108 9 1 0 -2.580362 -1.227397 -1.475144 10 1 0 0.281121 1.158747 1.675322 11 1 0 -1.377373 1.129692 2.290257 12 1 0 0.281327 -1.158906 1.674779 13 1 0 -1.376961 -1.130163 2.290234 14 1 0 -1.083019 -2.469505 0.110199 15 6 0 0.750940 0.674034 -1.091594 16 6 0 0.750918 -0.673896 -1.091693 17 6 0 2.360345 -0.000057 0.387708 18 1 0 0.293637 1.449424 -1.667559 19 1 0 0.293528 -1.449193 -1.667712 20 1 0 2.209717 -0.000142 1.474020 21 1 0 3.403410 -0.000041 0.044074 22 8 0 1.694037 1.167403 -0.172842 23 8 0 1.694018 -1.167421 -0.173030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456612 0.000000 3 C 2.428758 1.348078 0.000000 4 C 2.914524 2.499616 1.501000 0.000000 5 C 2.499641 2.914580 2.564101 1.542259 0.000000 6 C 1.348078 2.428770 2.802106 2.564085 1.500999 7 H 3.429733 2.137506 1.089036 2.194467 3.526017 8 H 2.180933 1.086412 2.135548 3.493596 3.998995 9 H 1.086413 2.180931 3.382318 3.998936 3.493615 10 H 3.805421 3.332424 2.153011 1.108812 2.191770 11 H 3.560550 3.063714 2.106684 1.113061 2.173519 12 H 3.332346 3.805285 3.336039 2.191785 1.108815 13 H 3.063936 3.560897 3.281971 2.173519 1.113058 14 H 2.137495 3.429735 3.876282 3.526031 2.194458 15 C 3.154724 2.826357 2.509539 2.950160 3.283562 16 C 2.826465 3.154638 3.174082 3.283635 2.950064 17 C 4.588299 4.588220 3.897295 3.363217 3.363105 18 H 3.345874 2.640486 2.440223 3.357239 3.967493 19 H 2.640531 3.345746 3.751860 3.967479 3.357083 20 H 4.820072 4.820016 3.961982 3.043298 3.043191 21 H 5.542314 5.542223 4.883188 4.439240 4.439126 22 O 4.220832 3.796555 2.998705 2.950491 3.507940 23 O 3.796665 4.220774 3.941410 3.508041 2.950388 6 7 8 9 10 6 C 0.000000 7 H 3.876274 0.000000 8 H 3.382321 2.509645 0.000000 9 H 2.135542 4.292336 2.455130 0.000000 10 H 3.336217 2.454919 4.256351 4.879263 0.000000 11 H 3.281724 2.575550 3.954001 4.602314 1.769066 12 H 2.153004 4.180025 4.879095 4.256286 2.317653 13 H 2.106709 4.218467 4.602717 3.954200 2.892484 14 H 1.089037 4.938975 4.292319 2.509618 4.180276 15 C 3.174216 2.833804 3.398449 3.854883 2.848070 16 C 2.509697 3.832461 3.854717 3.398650 3.351964 17 C 3.897441 4.246112 5.420839 5.420993 2.706279 18 H 3.752021 2.468986 2.888688 3.932208 3.355519 19 H 2.440281 4.517915 3.932014 2.888861 4.239974 20 H 3.962097 4.335645 5.757372 5.757481 2.258989 21 H 4.883344 5.121268 6.294257 6.294438 3.708430 22 O 3.941529 3.079849 4.468527 5.069669 2.326395 23 O 2.998881 4.584438 5.069538 4.468716 3.289946 11 12 13 14 15 11 H 0.000000 12 H 2.892712 0.000000 13 H 2.259856 1.769048 0.000000 14 H 4.218237 2.455000 2.575421 0.000000 15 C 4.021724 3.351571 4.384045 3.832695 0.000000 16 C 4.384078 2.847652 4.021626 2.834092 1.347929 17 C 4.343566 2.705882 4.343294 4.246403 2.287558 18 H 4.307994 4.239665 5.010917 4.518142 1.068687 19 H 5.010796 3.355095 4.307859 2.469187 2.247049 20 H 3.848375 2.258701 3.848041 4.335882 3.027362 21 H 5.401623 3.708041 5.401330 5.121588 2.963059 22 O 3.937237 3.289554 4.558133 4.584675 1.406041 23 O 4.558284 2.325976 3.937000 3.080191 2.263651 16 17 18 19 20 16 C 0.000000 17 C 2.287563 0.000000 18 H 2.247045 3.255211 0.000000 19 H 1.068685 3.255223 2.898616 0.000000 20 H 3.027363 1.096705 3.955012 3.954998 0.000000 21 H 2.963066 1.098212 3.834231 3.834268 1.862699 22 O 2.263657 1.456416 2.067567 3.323046 2.083564 23 O 1.406040 1.456420 3.323035 2.067569 2.083569 21 22 23 21 H 0.000000 22 O 2.081331 0.000000 23 O 2.081329 2.334824 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8356007 1.0458043 0.9816357 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.7514162340 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000070 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.345018887002E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.68D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=5.91D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.91D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.58D-05 Max=2.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.08D-06 Max=4.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.38D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.44D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.60D-08 NDo= 72 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 -0.001016068 -0.000517772 0.000108804 2 6 -0.001016476 0.000516507 0.000109693 3 6 -0.013308064 0.003063231 0.007598827 4 6 -0.002452603 0.000119956 0.001200839 5 6 -0.002457034 -0.000119903 0.001200012 6 6 -0.013303669 -0.003062124 0.007595924 7 1 -0.001788457 0.000391151 0.001066636 8 1 0.000213853 -0.000083284 -0.000270531 9 1 0.000213763 0.000083143 -0.000270532 10 1 0.000028114 -0.000081769 -0.000890919 11 1 0.000710920 -0.000033265 0.000754282 12 1 0.000027084 0.000081423 -0.000890206 13 1 0.000709768 0.000033510 0.000753411 14 1 -0.001788025 -0.000390967 0.001066516 15 6 0.012224220 -0.000289464 -0.009866276 16 6 0.012222254 0.000290327 -0.009863940 17 6 0.002336233 -0.000000155 0.000905295 18 1 0.000444780 0.000030360 -0.000225318 19 1 0.000445023 -0.000030296 -0.000225502 20 1 0.000086391 0.000000046 0.000055567 21 1 0.000234397 -0.000000030 0.000180660 22 8 0.003616642 -0.000110761 -0.000047252 23 8 0.003616958 0.000110139 -0.000045990 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308064 RMS 0.003892667 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002252869 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57652 # 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 -2.045065 -0.728745 -0.673025 2 6 0 -2.044941 0.728939 -0.672982 3 6 0 -1.286930 1.404345 0.212454 4 6 0 -0.737143 0.771117 1.457081 5 6 0 -0.737054 -0.771337 1.456925 6 6 0 -1.287116 -1.404351 0.212312 7 1 0 -1.107485 2.474937 0.125242 8 1 0 -2.577509 1.226747 -1.478659 9 1 0 -2.577778 -1.226412 -1.478696 10 1 0 0.281776 1.157720 1.663247 11 1 0 -1.368036 1.129538 2.300937 12 1 0 0.281966 -1.157883 1.662713 13 1 0 -1.367639 -1.130005 2.300901 14 1 0 -1.107875 -2.474969 0.124992 15 6 0 0.764862 0.673677 -1.102721 16 6 0 0.764838 -0.673538 -1.102817 17 6 0 2.363088 -0.000057 0.388733 18 1 0 0.300220 1.449919 -1.671282 19 1 0 0.300115 -1.449687 -1.671437 20 1 0 2.210783 -0.000141 1.474748 21 1 0 3.406740 -0.000042 0.046707 22 8 0 1.697307 1.167287 -0.173010 23 8 0 1.697289 -1.167306 -0.173197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457684 0.000000 3 C 2.430826 1.347127 0.000000 4 C 2.915064 2.499857 1.500780 0.000000 5 C 2.499879 2.915116 2.566060 1.542455 0.000000 6 C 1.347127 2.430837 2.808696 2.566044 1.500778 7 H 3.432181 2.136468 1.089024 2.194072 3.528299 8 H 2.180939 1.086535 2.134714 3.494727 3.999659 9 H 1.086536 2.180937 3.383365 3.999606 3.494743 10 H 3.798829 3.324970 2.150920 1.109126 2.191311 11 H 3.571559 3.076178 2.108045 1.112916 2.173436 12 H 3.324892 3.798692 3.336120 2.191326 1.109129 13 H 3.076386 3.571889 3.284974 2.173436 1.112913 14 H 2.136458 3.432183 3.884429 3.528312 2.194064 15 C 3.169719 2.843013 2.544290 2.969529 3.300849 16 C 2.843119 3.169631 3.202700 3.300918 2.969432 17 C 4.592399 4.592319 3.914850 3.368607 3.368499 18 H 3.353127 2.648811 2.463653 3.365048 3.974367 19 H 2.648858 3.353000 3.770047 3.974355 3.364896 20 H 4.822451 4.822394 3.974916 3.047198 3.047097 21 H 5.547179 5.547089 4.902072 4.444728 4.444619 22 O 4.224962 3.800861 3.018352 2.956467 3.512985 23 O 3.800970 4.224904 3.958242 3.513083 2.956368 6 7 8 9 10 6 C 0.000000 7 H 3.884421 0.000000 8 H 3.383368 2.508276 0.000000 9 H 2.134708 4.293526 2.453159 0.000000 10 H 3.336292 2.455720 4.248747 4.871646 0.000000 11 H 3.284737 2.571309 3.969587 4.615149 1.768989 12 H 2.150913 4.182316 4.871476 4.248680 2.315603 13 H 2.108068 4.218623 4.615533 3.969771 2.891515 14 H 1.089025 4.949906 4.293510 2.508251 4.182558 15 C 3.202832 2.873693 3.408616 3.863280 2.849254 16 C 2.544439 3.863498 3.863111 3.408817 3.352308 17 C 3.914991 4.270819 5.422334 5.422489 2.701240 18 H 3.770202 2.501958 2.892790 3.934807 3.347357 19 H 2.463710 4.540051 3.934613 2.892968 4.233086 20 H 3.975028 4.354087 5.758091 5.758201 2.257707 21 H 4.902223 5.148777 6.296268 6.296450 3.703919 22 O 3.958356 3.108981 4.470158 5.070598 2.318547 23 O 3.018523 4.606707 5.070466 4.470349 3.283588 11 12 13 14 15 11 H 0.000000 12 H 2.891735 0.000000 13 H 2.259544 1.768971 0.000000 14 H 4.218400 2.455802 2.571184 0.000000 15 C 4.042518 3.351929 4.402894 3.863729 0.000000 16 C 4.402928 2.848844 4.042415 2.873974 1.347215 17 C 4.342096 2.700861 4.341831 4.271104 2.287505 18 H 4.320213 4.232787 5.021554 4.540273 1.068506 19 H 5.021442 3.346944 4.320077 2.502158 2.246798 20 H 3.842747 2.257438 3.842424 4.354320 3.031182 21 H 5.399628 3.703549 5.399343 5.149091 2.958817 22 O 3.939310 3.283212 4.559790 4.606939 1.406225 23 O 4.559939 2.318144 3.939078 3.109316 2.263328 16 17 18 19 20 16 C 0.000000 17 C 2.287510 0.000000 18 H 2.246796 3.255997 0.000000 19 H 1.068505 3.256007 2.899606 0.000000 20 H 3.031182 1.096643 3.956062 3.956048 0.000000 21 H 2.958826 1.098267 3.834623 3.834659 1.862690 22 O 2.263334 1.456541 2.067983 3.323550 2.083663 23 O 1.406224 1.456545 3.323541 2.067984 2.083668 21 22 23 21 H 0.000000 22 O 2.081608 0.000000 23 O 2.081606 2.334593 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8288396 1.0391479 0.9766659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2797989331 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000084 0.000000 0.000175 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=911121. 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) = -0.369572933257E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=5.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.73D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.51D-05 Max=2.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.93D-06 Max=4.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.25D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.32D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.32D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.57D-09 Max=3.53D-08 NDo= 72 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 -0.001004330 -0.000382457 0.000053278 2 6 -0.001004783 0.000381239 0.000054322 3 6 -0.012166797 0.002479195 0.006920975 4 6 -0.002482813 0.000095133 0.001255355 5 6 -0.002487020 -0.000094985 0.001254690 6 6 -0.012163212 -0.002478427 0.006918495 7 1 -0.001722179 0.000332693 0.001022652 8 1 0.000161072 -0.000062395 -0.000216788 9 1 0.000161040 0.000062286 -0.000216853 10 1 -0.000005185 -0.000081417 -0.000825493 11 1 0.000653153 -0.000014761 0.000683916 12 1 -0.000006113 0.000081115 -0.000824831 13 1 0.000652072 0.000015008 0.000683159 14 1 -0.001721749 -0.000332522 0.001022533 15 6 0.011122111 -0.000200286 -0.008784385 16 6 0.011120821 0.000201082 -0.008782736 17 6 0.002256958 -0.000000106 0.000809672 18 1 0.000501305 0.000018557 -0.000290890 19 1 0.000501525 -0.000018502 -0.000291061 20 1 0.000064301 0.000000043 0.000046043 21 1 0.000232603 -0.000000031 0.000189908 22 8 0.003668561 -0.000163047 -0.000341606 23 8 0.003668660 0.000162585 -0.000340354 ------------------------------------------------------------------- Cartesian Forces: Max 0.012166797 RMS 0.003548625 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352774 at pt 71 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83423 # 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 -2.046381 -0.729172 -0.672999 2 6 0 -2.046258 0.729363 -0.672954 3 6 0 -1.302099 1.407236 0.221069 4 6 0 -0.740389 0.771192 1.458706 5 6 0 -0.740305 -0.771412 1.458549 6 6 0 -1.302281 -1.407242 0.220924 7 1 0 -1.133425 2.480108 0.140624 8 1 0 -2.575402 1.225951 -1.481781 9 1 0 -2.575670 -1.225617 -1.481819 10 1 0 0.282010 1.156637 1.651107 11 1 0 -1.358784 1.129610 2.311532 12 1 0 0.282186 -1.156804 1.650583 13 1 0 -1.358402 -1.130073 2.311485 14 1 0 -1.133809 -2.480138 0.140372 15 6 0 0.778683 0.673401 -1.113523 16 6 0 0.778657 -0.673261 -1.113618 17 6 0 2.365977 -0.000057 0.389730 18 1 0 0.308108 1.450242 -1.676091 19 1 0 0.308005 -1.450009 -1.676248 20 1 0 2.211599 -0.000140 1.475398 21 1 0 3.410343 -0.000042 0.049718 22 8 0 1.700927 1.167122 -0.173469 23 8 0 1.700909 -1.167142 -0.173655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458535 0.000000 3 C 2.432602 1.346314 0.000000 4 C 2.915625 2.500204 1.500605 0.000000 5 C 2.500223 2.915672 2.567776 1.542604 0.000000 6 C 1.346314 2.432612 2.814478 2.567761 1.500604 7 H 3.434377 2.135481 1.089025 2.193675 3.530418 8 H 2.180940 1.086643 2.133978 3.495789 4.000322 9 H 1.086644 2.180938 3.384336 4.000274 3.495802 10 H 3.791984 3.317326 2.148769 1.109452 2.190794 11 H 3.582637 3.088686 2.109579 1.112739 2.173472 12 H 3.317246 3.791847 3.335831 2.190809 1.109455 13 H 3.088880 3.582949 3.288000 2.173472 1.112737 14 H 2.135472 3.434379 3.891852 3.530429 2.193668 15 C 3.184691 2.859637 2.578624 2.988896 3.318186 16 C 2.859740 3.184601 3.231007 3.318252 2.988799 17 C 4.596728 4.596648 3.932392 3.374470 3.374367 18 H 3.361496 2.658757 2.488741 3.374523 3.982572 19 H 2.658806 3.361372 3.788944 3.982562 3.374374 20 H 4.824675 4.824618 3.987496 3.051142 3.051046 21 H 5.552458 5.552367 4.921068 4.450688 4.450583 22 O 4.229395 3.805590 3.038336 2.963238 3.518666 23 O 3.805699 4.229337 3.975083 3.518760 2.963142 6 7 8 9 10 6 C 0.000000 7 H 3.891844 0.000000 8 H 3.384338 2.506871 0.000000 9 H 2.133973 4.294740 2.451569 0.000000 10 H 3.335997 2.456947 4.240824 4.863815 0.000000 11 H 3.287773 2.566607 3.984804 4.627896 1.768925 12 H 2.148762 4.184621 4.863644 4.240757 2.313441 13 H 2.109601 4.218609 4.628261 3.984974 2.890691 14 H 1.089026 4.960246 4.294725 2.506848 4.184853 15 C 3.231136 2.914315 3.419182 3.872157 2.850154 16 C 2.578766 3.895243 3.871984 3.419383 3.352445 17 C 3.932529 4.296405 5.424286 5.424442 2.696653 18 H 3.789094 2.537537 2.898739 3.938799 3.340229 19 H 2.488798 4.563394 3.938606 2.898920 4.226887 20 H 3.987605 4.372922 5.758783 5.758895 2.256618 21 H 4.921214 5.177377 6.299023 6.299206 3.699841 22 O 3.975193 3.139449 4.472374 5.072107 2.311388 23 O 3.038502 4.629757 5.071974 4.472565 3.277648 11 12 13 14 15 11 H 0.000000 12 H 2.890904 0.000000 13 H 2.259683 1.768908 0.000000 14 H 4.218392 2.457029 2.566485 0.000000 15 C 4.062991 3.352080 4.421576 3.895470 0.000000 16 C 4.421612 2.849755 4.062884 2.914587 1.346663 17 C 4.340889 2.696294 4.340632 4.296683 2.287536 18 H 4.333875 4.226596 5.033492 4.563611 1.068365 19 H 5.033390 3.339826 4.333738 2.537736 2.246568 20 H 3.837068 2.256368 3.836757 4.373150 3.034703 21 H 5.397822 3.699491 5.397545 5.177684 2.955045 22 O 3.941887 3.277289 4.561973 4.629982 1.406413 23 O 4.562120 2.311001 3.941659 3.139777 2.263063 16 17 18 19 20 16 C 0.000000 17 C 2.287541 0.000000 18 H 2.246566 3.256657 0.000000 19 H 1.068365 3.256666 2.900251 0.000000 20 H 3.034702 1.096589 3.957116 3.957103 0.000000 21 H 2.955054 1.098320 3.834789 3.834822 1.862672 22 O 2.263067 1.456638 2.068327 3.323846 2.083759 23 O 1.406413 1.456641 3.323839 2.068328 2.083764 21 22 23 21 H 0.000000 22 O 2.081871 0.000000 23 O 2.081870 2.334264 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8223349 1.0323354 0.9716041 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8034752525 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000100 0.000000 0.000173 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=911121. 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) = -0.392017479056E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.16D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.57D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.16D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.81D-06 Max=3.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.83D-07 Max=6.99D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.20D-08 Max=1.98D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=3.46D-08 NDo= 72 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 -0.000990878 -0.000284390 0.000021713 2 6 -0.000991376 0.000283240 0.000022865 3 6 -0.011083116 0.001972606 0.006274666 4 6 -0.002484323 0.000073211 0.001277241 5 6 -0.002488298 -0.000073012 0.001276760 6 6 -0.011080215 -0.001972097 0.006272567 7 1 -0.001629067 0.000273128 0.000963761 8 1 0.000119509 -0.000045653 -0.000173812 9 1 0.000119530 0.000045571 -0.000173925 10 1 -0.000037136 -0.000077995 -0.000753102 11 1 0.000587917 -0.000002405 0.000611988 12 1 -0.000037964 0.000077727 -0.000752485 13 1 0.000586905 0.000002648 0.000611342 14 1 -0.001628655 -0.000272977 0.000963646 15 6 0.010070066 -0.000139599 -0.007762373 16 6 0.010069297 0.000140319 -0.007761279 17 6 0.002165766 -0.000000072 0.000714446 18 1 0.000529099 0.000011037 -0.000327240 19 1 0.000529306 -0.000010989 -0.000327404 20 1 0.000041822 0.000000039 0.000036315 21 1 0.000228874 -0.000000030 0.000197444 22 8 0.003701502 -0.000187695 -0.000607176 23 8 0.003701434 0.000187388 -0.000605959 ------------------------------------------------------------------- Cartesian Forces: Max 0.011083116 RMS 0.003224599 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550744 at pt 72 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09193 # 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 -2.047815 -0.729511 -0.673006 2 6 0 -2.047693 0.729701 -0.672960 3 6 0 -1.317253 1.409740 0.229638 4 6 0 -0.743944 0.771244 1.460504 5 6 0 -0.743866 -0.771464 1.460346 6 6 0 -1.317431 -1.409745 0.229490 7 1 0 -1.160167 2.484898 0.156429 8 1 0 -2.573704 1.225322 -1.484543 9 1 0 -2.573972 -1.224990 -1.484583 10 1 0 0.281761 1.155530 1.639028 11 1 0 -1.349763 1.129856 2.321972 12 1 0 0.281923 -1.155701 1.638514 13 1 0 -1.349397 -1.130315 2.321913 14 1 0 -1.160545 -2.484926 0.156175 15 6 0 0.792399 0.673186 -1.123981 16 6 0 0.792373 -0.673045 -1.124074 17 6 0 2.369017 -0.000058 0.390691 18 1 0 0.317085 1.450442 -1.681767 19 1 0 0.316986 -1.450207 -1.681927 20 1 0 2.212118 -0.000140 1.475953 21 1 0 3.414231 -0.000043 0.053139 22 8 0 1.704931 1.166927 -0.174242 23 8 0 1.704912 -1.166947 -0.174426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459212 0.000000 3 C 2.434108 1.345614 0.000000 4 C 2.916198 2.500630 1.500463 0.000000 5 C 2.500647 2.916240 2.569254 1.542708 0.000000 6 C 1.345614 2.434117 2.819484 2.569240 1.500462 7 H 3.436322 2.134550 1.089037 2.193277 3.532337 8 H 2.180946 1.086737 2.133330 3.496786 4.000980 9 H 1.086737 2.180944 3.385217 4.000936 3.496796 10 H 3.784945 3.309528 2.146590 1.109783 2.190238 11 H 3.593663 3.101104 2.111221 1.112540 2.173598 12 H 3.309447 3.784806 3.335233 2.190253 1.109786 13 H 3.101285 3.593959 3.290976 2.173597 1.112538 14 H 2.134542 3.436324 3.898509 3.532346 2.193270 15 C 3.199649 2.876237 2.612552 3.008243 3.335546 16 C 2.876337 3.199558 3.258995 3.335609 3.008146 17 C 4.601299 4.601220 3.949943 3.380818 3.380720 18 H 3.370837 2.670081 2.515191 3.385403 3.991911 19 H 2.670133 3.370715 3.808427 3.991903 3.385259 20 H 4.826700 4.826643 3.999690 3.055091 3.055000 21 H 5.558179 5.558089 4.940200 4.457127 4.457027 22 O 4.234187 3.810783 3.058704 2.970850 3.525031 23 O 3.810891 4.234129 3.992000 3.525121 2.970758 6 7 8 9 10 6 C 0.000000 7 H 3.898502 0.000000 8 H 3.385219 2.505476 0.000000 9 H 2.133326 4.295932 2.450312 0.000000 10 H 3.335393 2.458552 4.232642 4.855825 0.000000 11 H 3.290759 2.561574 3.999588 4.640458 1.768882 12 H 2.146583 4.186904 4.855653 4.232573 2.311230 13 H 2.111240 4.218400 4.640804 3.999745 2.889999 14 H 1.089038 4.969824 4.295919 2.505455 4.187125 15 C 3.259121 2.955380 3.430090 3.881438 2.850900 16 C 2.612688 3.927430 3.881264 3.430290 3.352484 17 C 3.950076 4.322618 5.426652 5.426809 2.692650 18 H 3.808571 2.575139 2.906241 3.943986 3.334052 19 H 2.515248 4.587657 3.943794 2.906425 4.221357 20 H 3.999797 4.391910 5.759374 5.759487 2.255758 21 H 4.940343 5.206796 6.302488 6.302671 3.696317 22 O 3.992106 3.170990 4.475156 5.074177 2.305101 23 O 3.058866 4.653399 5.074043 4.475347 3.272289 11 12 13 14 15 11 H 0.000000 12 H 2.890205 0.000000 13 H 2.260171 1.768866 0.000000 14 H 4.218190 2.458634 2.561456 0.000000 15 C 4.083136 3.352132 4.440055 3.927653 0.000000 16 C 4.440094 2.850510 4.083026 2.955645 1.346231 17 C 4.340031 2.692310 4.339781 4.322889 2.287621 18 H 4.348687 4.221075 5.046476 4.587868 1.068258 19 H 5.046383 3.333661 4.348552 2.575337 2.246357 20 H 3.831402 2.255527 3.831102 4.392133 3.037865 21 H 5.396287 3.695986 5.396018 5.207094 2.951754 22 O 3.945074 3.271947 4.564760 4.653617 1.406591 23 O 4.564904 2.304730 3.944852 3.171311 2.262835 16 17 18 19 20 16 C 0.000000 17 C 2.287626 0.000000 18 H 2.246356 3.257216 0.000000 19 H 1.068258 3.257224 2.900649 0.000000 20 H 3.037864 1.096544 3.958097 3.958084 0.000000 21 H 2.951762 1.098369 3.834856 3.834887 1.862652 22 O 2.262839 1.456713 2.068605 3.323988 2.083849 23 O 1.406591 1.456716 3.323983 2.068607 2.083854 21 22 23 21 H 0.000000 22 O 2.082121 0.000000 23 O 2.082119 2.333874 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161008 1.0253711 0.9664392 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3230179653 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000119 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.412444907643E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.44D-05 Max=1.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.41D-05 Max=2.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.71D-06 Max=3.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.61D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.22D-07 Max=1.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.11D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.19D-09 Max=3.39D-08 NDo= 72 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 -0.000979645 -0.000213529 0.000012224 2 6 -0.000980190 0.000212466 0.000013428 3 6 -0.010061223 0.001543653 0.005662825 4 6 -0.002466359 0.000055403 0.001273851 5 6 -0.002470089 -0.000055193 0.001273556 6 6 -0.010058892 -0.001543337 0.005661060 7 1 -0.001517939 0.000216042 0.000894551 8 1 0.000087348 -0.000032691 -0.000139673 9 1 0.000087414 0.000032631 -0.000139821 10 1 -0.000066451 -0.000072691 -0.000677561 11 1 0.000518910 0.000005103 0.000541763 12 1 -0.000067185 0.000072450 -0.000676988 13 1 0.000517967 -0.000004869 0.000541221 14 1 -0.001517552 -0.000215914 0.000894443 15 6 0.009077863 -0.000097897 -0.006814293 16 6 0.009077484 0.000098537 -0.006813625 17 6 0.002067746 -0.000000049 0.000622972 18 1 0.000535251 0.000006291 -0.000341689 19 1 0.000535448 -0.000006247 -0.000341848 20 1 0.000020185 0.000000036 0.000026733 21 1 0.000223578 -0.000000029 0.000203237 22 8 0.003718261 -0.000190291 -0.000838763 23 8 0.003718070 0.000190126 -0.000837603 ------------------------------------------------------------------- Cartesian Forces: Max 0.010061223 RMS 0.002923001 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804577 at pt 36 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.34964 # 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 -2.049386 -0.729782 -0.673020 2 6 0 -2.049265 0.729970 -0.672972 3 6 0 -1.332395 1.411879 0.238154 4 6 0 -0.747829 0.771276 1.462466 5 6 0 -0.747756 -0.771496 1.462309 6 6 0 -1.332570 -1.411884 0.238004 7 1 0 -1.187457 2.489249 0.172498 8 1 0 -2.572360 1.224835 -1.487005 9 1 0 -2.572626 -1.224504 -1.487048 10 1 0 0.280976 1.154422 1.627125 11 1 0 -1.341113 1.130230 2.332200 12 1 0 0.281124 -1.154596 1.626621 13 1 0 -1.340763 -1.130684 2.332131 14 1 0 -1.187827 -2.489274 0.172242 15 6 0 0.806009 0.673015 -1.134081 16 6 0 0.805982 -0.672873 -1.134173 17 6 0 2.372211 -0.000058 0.391612 18 1 0 0.326969 1.450552 -1.688121 19 1 0 0.326874 -1.450317 -1.688285 20 1 0 2.212298 -0.000139 1.476397 21 1 0 3.418417 -0.000043 0.057002 22 8 0 1.709357 1.166718 -0.175349 23 8 0 1.709338 -1.166737 -0.175532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459751 0.000000 3 C 2.435370 1.345010 0.000000 4 C 2.916767 2.501108 1.500344 0.000000 5 C 2.501122 2.916804 2.570503 1.542772 0.000000 6 C 1.345011 2.435378 2.823763 2.570490 1.500342 7 H 3.438020 2.133681 1.089056 2.192880 3.534035 8 H 2.180963 1.086816 2.132761 3.497715 4.001621 9 H 1.086817 2.180962 3.386002 4.001582 3.497724 10 H 3.777762 3.301611 2.144410 1.110114 2.189660 11 H 3.604531 3.113318 2.112921 1.112327 2.173786 12 H 3.301529 3.777622 3.334379 2.189675 1.110117 13 H 3.113487 3.604810 3.293849 2.173785 1.112324 14 H 2.133675 3.438022 3.904388 3.534044 2.192874 15 C 3.214607 2.892828 2.646076 3.027561 3.352914 16 C 2.892928 3.214516 3.286660 3.352974 3.027465 17 C 4.606133 4.606054 3.967521 3.387674 3.387581 18 H 3.381027 2.682583 2.542739 3.397471 4.002216 19 H 2.682638 3.380909 3.828381 4.002211 3.397332 20 H 4.828491 4.828433 4.011470 3.059024 3.058939 21 H 5.564380 5.564291 4.959492 4.464064 4.463969 22 O 4.239403 3.816493 3.079504 2.979358 3.532138 23 O 3.816600 4.239345 4.009057 3.532224 2.979270 6 7 8 9 10 6 C 0.000000 7 H 3.904381 0.000000 8 H 3.386004 2.504126 0.000000 9 H 2.132757 4.297063 2.449339 0.000000 10 H 3.334534 2.460488 4.224251 4.847722 0.000000 11 H 3.293641 2.556337 4.013882 4.652747 1.768867 12 H 2.144403 4.189131 4.847549 4.224182 2.309018 13 H 2.112939 4.217989 4.653075 4.014028 2.889426 14 H 1.089057 4.978524 4.297051 2.504108 4.189342 15 C 3.286782 2.996625 3.441284 3.891059 2.851608 16 C 2.646207 3.959824 3.890885 3.441484 3.352523 17 C 3.967651 4.349241 5.429397 5.429553 2.689345 18 H 3.828520 2.614246 2.915047 3.950190 3.328764 19 H 2.542797 4.612579 3.950001 2.915233 4.216481 20 H 4.011575 4.410844 5.759798 5.759911 2.255157 21 H 4.959630 5.236792 6.306639 6.306821 3.693455 22 O 4.009160 3.203376 4.478495 5.076798 2.299855 23 O 3.079661 4.677476 5.076664 4.478686 3.267655 11 12 13 14 15 11 H 0.000000 12 H 2.889624 0.000000 13 H 2.260913 1.768851 0.000000 14 H 4.217787 2.460569 2.556223 0.000000 15 C 4.102960 3.352184 4.458316 3.960043 0.000000 16 C 4.458357 2.851231 4.102849 2.996884 1.345888 17 C 4.339609 2.689024 4.339367 4.349505 2.287740 18 H 4.364412 4.216209 5.060290 4.612785 1.068178 19 H 5.060207 3.328384 4.364278 2.614443 2.246164 20 H 3.825815 2.254944 3.825527 4.411062 3.040622 21 H 5.395106 3.693143 5.394845 5.237083 2.948959 22 O 3.948987 3.267330 4.568232 4.677689 1.406750 23 O 4.568373 2.299499 3.948771 3.203688 2.262633 16 17 18 19 20 16 C 0.000000 17 C 2.287744 0.000000 18 H 2.246162 3.257695 0.000000 19 H 1.068177 3.257703 2.900868 0.000000 20 H 3.040621 1.096509 3.958933 3.958920 0.000000 21 H 2.948968 1.098413 3.834936 3.834965 1.862634 22 O 2.262637 1.456772 2.068826 3.324019 2.083931 23 O 1.406751 1.456775 3.324015 2.068827 2.083936 21 22 23 21 H 0.000000 22 O 2.082356 0.000000 23 O 2.082354 2.333455 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8101447 1.0182566 0.9611576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8385217518 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000140 0.000000 0.000174 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.430965912937E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.31D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.61D-06 Max=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.40D-07 Max=6.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.18D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.04D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=3.33D-08 NDo= 72 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 -0.000972777 -0.000162396 0.000022021 2 6 -0.000973368 0.000161433 0.000023233 3 6 -0.009101392 0.001188044 0.005085957 4 6 -0.002435190 0.000041909 0.001251237 5 6 -0.002438660 -0.000041713 0.001251117 6 6 -0.009099528 -0.001187869 0.005084482 7 1 -0.001396011 0.000163917 0.000818959 8 1 0.000062437 -0.000022974 -0.000112372 9 1 0.000062541 0.000022929 -0.000112543 10 1 -0.000092263 -0.000066511 -0.000601745 11 1 0.000449023 0.000009152 0.000475207 12 1 -0.000092908 0.000066291 -0.000601213 13 1 0.000448149 -0.000008931 0.000474760 14 1 -0.001395658 -0.000163813 0.000818860 15 6 0.008151080 -0.000068956 -0.005946802 16 6 0.008150981 0.000069519 -0.005946447 17 6 0.001966832 -0.000000032 0.000537511 18 1 0.000525624 0.000003287 -0.000340330 19 1 0.000525814 -0.000003248 -0.000340485 20 1 0.000000325 0.000000032 0.000017535 21 1 0.000216986 -0.000000027 0.000207245 22 8 0.003719123 -0.000177202 -0.001033637 23 8 0.003718843 0.000177159 -0.001032552 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101392 RMS 0.002644574 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003085335 at pt 36 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 = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.60735 # 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 -2.051123 -0.729997 -0.673010 2 6 0 -2.051003 0.730184 -0.672960 3 6 0 -1.347522 1.413683 0.246603 4 6 0 -0.752067 0.771292 1.464587 5 6 0 -0.751999 -0.771511 1.464430 6 6 0 -1.347694 -1.413687 0.246450 7 1 0 -1.215058 2.493125 0.188677 8 1 0 -2.571329 1.224466 -1.489209 9 1 0 -2.571593 -1.224135 -1.489256 10 1 0 0.279609 1.153326 1.615504 11 1 0 -1.332966 1.130695 2.342176 12 1 0 0.279742 -1.153505 1.615010 13 1 0 -1.332633 -1.131144 2.342097 14 1 0 -1.215422 -2.493147 0.188419 15 6 0 0.819507 0.672879 -1.143812 16 6 0 0.819480 -0.672736 -1.143904 17 6 0 2.375570 -0.000058 0.392488 18 1 0 0.337600 1.450596 -1.694992 19 1 0 0.337509 -1.450361 -1.695158 20 1 0 2.212106 -0.000139 1.476718 21 1 0 3.422915 -0.000044 0.061338 22 8 0 1.714244 1.166510 -0.176805 23 8 0 1.714225 -1.166529 -0.176987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460181 0.000000 3 C 2.436412 1.344489 0.000000 4 C 2.917317 2.501606 1.500240 0.000000 5 C 2.501618 2.917350 2.571540 1.542802 0.000000 6 C 1.344489 2.436420 2.827369 2.571529 1.500238 7 H 3.439480 2.132881 1.089081 2.192491 3.535507 8 H 2.180991 1.086884 2.132264 3.498571 4.002232 9 H 1.086885 2.180990 3.386685 4.002198 3.498578 10 H 3.770479 3.293610 2.142249 1.110441 2.189072 11 H 3.615144 3.125225 2.114644 1.112104 2.174016 12 H 3.293528 3.770340 3.333313 2.189086 1.110444 13 H 3.125383 3.615407 3.296583 2.174015 1.112102 14 H 2.132875 3.439481 3.909495 3.535515 2.192486 15 C 3.229587 2.909435 2.679189 3.046847 3.370284 16 C 2.909533 3.229496 3.313993 3.370342 3.046754 17 C 4.611258 4.611179 3.985141 3.395068 3.394980 18 H 3.391966 2.696102 2.571145 3.410538 4.013344 19 H 2.696159 3.391851 3.848702 4.013341 3.410405 20 H 4.830025 4.829967 4.022813 3.062935 3.062856 21 H 5.571103 5.571014 4.978957 4.471525 4.471435 22 O 4.245109 3.822778 3.100771 2.988822 3.540047 23 O 3.822884 4.245050 4.026315 3.540129 2.988738 6 7 8 9 10 6 C 0.000000 7 H 3.909489 0.000000 8 H 3.386687 2.502851 0.000000 9 H 2.132261 4.298100 2.448601 0.000000 10 H 3.333463 2.462707 4.215703 4.839546 0.000000 11 H 3.296386 2.551015 4.027635 4.664685 1.768886 12 H 2.142241 4.191272 4.839373 4.215634 2.306831 13 H 2.114661 4.217388 4.664994 4.027770 2.888955 14 H 1.089081 4.986272 4.298089 2.502835 4.191474 15 C 3.314113 3.037808 3.452726 3.900968 2.852393 16 C 2.679316 3.992217 3.900795 3.452924 3.352656 17 C 3.985268 4.376083 5.432499 5.432655 2.686841 18 H 3.848835 2.654397 2.924953 3.957262 3.324322 19 H 2.571206 4.637928 3.957076 2.925141 4.212247 20 H 4.022916 4.429545 5.760003 5.760116 2.254837 21 H 4.979092 5.267153 6.311464 6.311645 3.691350 22 O 4.026416 3.236402 4.482399 5.079971 2.295807 23 O 3.100925 4.701859 5.079839 4.482589 3.263875 11 12 13 14 15 11 H 0.000000 12 H 2.889146 0.000000 13 H 2.261839 1.768872 0.000000 14 H 4.217193 2.462787 2.550906 0.000000 15 C 4.122480 3.352331 4.476356 3.992430 0.000000 16 C 4.476398 2.852028 4.122369 3.038060 1.345615 17 C 4.339714 2.686539 4.339481 4.376341 2.287879 18 H 4.380850 4.211983 5.074756 4.638128 1.068119 19 H 5.074682 3.323955 4.380719 2.654593 2.245986 20 H 3.820384 2.254641 3.820108 4.429758 3.042936 21 H 5.394366 3.691057 5.394115 5.267436 2.946683 22 O 3.953737 3.263566 4.572476 4.702066 1.406886 23 O 4.572613 2.295466 3.953527 3.236707 2.262453 16 17 18 19 20 16 C 0.000000 17 C 2.287883 0.000000 18 H 2.245985 3.258111 0.000000 19 H 1.068118 3.258118 2.900957 0.000000 20 H 3.042935 1.096483 3.959564 3.959552 0.000000 21 H 2.946692 1.098450 3.835129 3.835156 1.862621 22 O 2.262456 1.456820 2.068996 3.323974 2.084004 23 O 1.406886 1.456823 3.323971 2.068998 2.084009 21 22 23 21 H 0.000000 22 O 2.082574 0.000000 23 O 2.082572 2.333039 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8044702 1.0109918 0.9557444 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3497717630 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000162 0.000000 0.000175 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.447701890174E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.24D-05 Max=1.32D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=1.81D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.52D-06 Max=3.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.15D-07 Max=1.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.01D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=3.27D-08 NDo= 72 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 -0.000971364 -0.000125493 0.000047490 2 6 -0.000971997 0.000124637 0.000048671 3 6 -0.008202207 0.000899027 0.004543663 4 6 -0.002394318 0.000032288 0.001214120 5 6 -0.002397514 -0.000032124 0.001214155 6 6 -0.008200725 -0.000898950 0.004542438 7 1 -0.001268968 0.000118260 0.000740236 8 1 0.000042703 -0.000015908 -0.000090114 9 1 0.000042836 0.000015875 -0.000090296 10 1 -0.000114043 -0.000060178 -0.000527685 11 1 0.000380399 0.000010943 0.000413489 12 1 -0.000114605 0.000059975 -0.000527193 13 1 0.000379595 -0.000010737 0.000413127 14 1 -0.001268651 -0.000118179 0.000740145 15 6 0.007292516 -0.000048730 -0.005161839 16 6 0.007292607 0.000049224 -0.005161701 17 6 0.001865936 -0.000000023 0.000459380 18 1 0.000504869 0.000001377 -0.000327936 19 1 0.000505052 -0.000001343 -0.000328083 20 1 -0.000017081 0.000000029 0.000008868 21 1 0.000209289 -0.000000026 0.000209395 22 8 0.003703004 -0.000154456 -0.001190665 23 8 0.003702669 0.000154511 -0.001189666 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202207 RMS 0.002389066 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= -0.0000017973 Current lowest Hessian eigenvalue = 0.0000034247 Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370609 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 3.86505 # 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 -2.053056 -0.730169 -0.672943 2 6 0 -2.052937 0.730354 -0.672890 3 6 0 -1.362618 1.415181 0.254965 4 6 0 -0.756684 0.771294 1.466861 5 6 0 -0.756623 -0.771513 1.466703 6 6 0 -1.362788 -1.415185 0.254811 7 1 0 -1.242750 2.496509 0.204816 8 1 0 -2.570596 1.224190 -1.491179 9 1 0 -2.570857 -1.223860 -1.491230 10 1 0 0.277619 1.152249 1.604268 11 1 0 -1.325450 1.131223 2.351863 12 1 0 0.277739 -1.152432 1.603784 13 1 0 -1.325133 -1.131667 2.351776 14 1 0 -1.243107 -2.496529 0.204557 15 6 0 0.832889 0.672770 -1.153167 16 6 0 0.832863 -0.672626 -1.153259 17 6 0 2.379103 -0.000058 0.393316 18 1 0 0.348841 1.450593 -1.702235 19 1 0 0.348754 -1.450357 -1.702405 20 1 0 2.211521 -0.000138 1.476901 21 1 0 3.427738 -0.000045 0.066174 22 8 0 1.719631 1.166315 -0.178625 23 8 0 1.719612 -1.166334 -0.178805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460523 0.000000 3 C 2.437261 1.344040 0.000000 4 C 2.917830 2.502096 1.500146 0.000000 5 C 2.502106 2.917858 2.572386 1.542807 0.000000 6 C 1.344040 2.437267 2.830366 2.572376 1.500144 7 H 3.440713 2.132153 1.089107 2.192119 3.536756 8 H 2.181027 1.086941 2.131832 3.499341 4.002799 9 H 1.086942 2.181025 3.387266 4.002769 3.499347 10 H 3.763142 3.285566 2.140124 1.110762 2.188479 11 H 3.625416 3.136729 2.116364 1.111878 2.174275 12 H 3.285483 3.763002 3.332075 2.188493 1.110764 13 H 3.136877 3.625662 3.299159 2.174274 1.111875 14 H 2.132147 3.440714 3.913860 3.536762 2.192114 15 C 3.244616 2.926085 2.711874 3.066105 3.387657 16 C 2.926182 3.244526 3.340983 3.387712 3.066015 17 C 4.616709 4.616630 4.002814 3.403034 3.402952 18 H 3.403568 2.710505 2.600189 3.424442 4.025168 19 H 2.710564 3.403457 3.869289 4.025167 3.424316 20 H 4.831293 4.831234 4.033699 3.066831 3.066758 21 H 5.578394 5.578306 4.998601 4.479539 4.479455 22 O 4.251373 3.829704 3.122531 2.999301 3.548819 23 O 3.829809 4.251314 4.043825 3.548896 2.999220 6 7 8 9 10 6 C 0.000000 7 H 3.913854 0.000000 8 H 3.387268 2.501673 0.000000 9 H 2.131828 4.299021 2.448051 0.000000 10 H 3.332220 2.465162 4.207053 4.831337 0.000000 11 H 3.298972 2.545713 4.040792 4.676197 1.768946 12 H 2.140117 4.193301 4.831164 4.206984 2.304681 13 H 2.116379 4.216620 4.676488 4.040918 2.888573 14 H 1.089107 4.993038 4.299012 2.501659 4.193494 15 C 3.341101 3.078704 3.464394 3.911135 2.853362 16 C 2.711998 4.024420 3.910963 3.464591 3.352972 17 C 4.002938 4.402976 5.435956 5.436111 2.685228 18 H 3.869417 2.695171 2.935800 3.965080 3.320700 19 H 2.600251 4.663489 3.964899 2.935988 4.208647 20 H 4.033801 4.447858 5.759959 5.760072 2.254816 21 H 4.998734 5.297684 6.316970 6.317149 3.690090 22 O 4.043923 3.269885 4.486892 5.083715 2.293099 23 O 3.122681 4.726434 5.083583 4.487080 3.261062 11 12 13 14 15 11 H 0.000000 12 H 2.888757 0.000000 13 H 2.262890 1.768932 0.000000 14 H 4.216431 2.465241 2.545609 0.000000 15 C 4.141720 3.352661 4.494182 4.024628 0.000000 16 C 4.494226 2.853010 4.141610 3.078951 1.345396 17 C 4.340439 2.684945 4.340215 4.403227 2.288030 18 H 4.397836 4.208392 5.089721 4.663683 1.068077 19 H 5.089656 3.320345 4.397709 2.695367 2.245822 20 H 3.815193 2.254638 3.814929 4.448066 3.044781 21 H 5.394157 3.689815 5.393915 5.297960 2.944947 22 O 3.959434 3.260770 4.577580 4.726635 1.406994 23 O 4.577712 2.292774 3.959231 3.270182 2.262291 16 17 18 19 20 16 C 0.000000 17 C 2.288034 0.000000 18 H 2.245821 3.258479 0.000000 19 H 1.068076 3.258485 2.900950 0.000000 20 H 3.044779 1.096467 3.959938 3.959927 0.000000 21 H 2.944955 1.098480 3.835521 3.835546 1.862615 22 O 2.262294 1.456861 2.069123 3.323880 2.084067 23 O 1.406994 1.456864 3.323878 2.069124 2.084071 21 22 23 21 H 0.000000 22 O 2.082774 0.000000 23 O 2.082772 2.332649 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7990790 1.0035759 0.9501845 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8563687459 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000186 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.462779478091E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.17D-05 Max=1.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.30D-05 Max=1.71D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.44D-06 Max=3.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.16D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.21D-08 NDo= 72 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 -0.000975827 -0.000098784 0.000084491 2 6 -0.000976491 0.000098041 0.000085610 3 6 -0.007361768 0.000668602 0.004035470 4 6 -0.002345093 0.000025788 0.001166117 5 6 -0.002348005 -0.000025667 0.001166281 6 6 -0.007360595 -0.000668593 0.004034456 7 1 -0.001141142 0.000079793 0.000660984 8 1 0.000026382 -0.000010924 -0.000071482 9 1 0.000026535 0.000010900 -0.000071667 10 1 -0.000131529 -0.000054117 -0.000456776 11 1 0.000314614 0.000011360 0.000357166 12 1 -0.000132014 0.000053930 -0.000456322 13 1 0.000313880 -0.000011172 0.000356879 14 1 -0.001140862 -0.000079734 0.000660901 15 6 0.006503021 -0.000034516 -0.004458207 16 6 0.006503233 0.000034947 -0.004458209 17 6 0.001767082 -0.000000016 0.000389084 18 1 0.000476584 0.000000171 -0.000308135 19 1 0.000476757 -0.000000142 -0.000308273 20 1 -0.000031569 0.000000026 0.000000810 21 1 0.000200626 -0.000000025 0.000209598 22 8 0.003668273 -0.000127140 -0.001309841 23 8 0.003667908 0.000127271 -0.001308934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007361768 RMS 0.002155631 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642817 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.12275 # 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 -2.055226 -0.730305 -0.672783 2 6 0 -2.055109 0.730489 -0.672729 3 6 0 -1.377661 1.416406 0.263214 4 6 0 -0.761709 0.771287 1.469282 5 6 0 -0.761654 -0.771506 1.469125 6 6 0 -1.377828 -1.416411 0.263057 7 1 0 -1.270321 2.499405 0.220769 8 1 0 -2.570170 1.223988 -1.492921 9 1 0 -2.570426 -1.223658 -1.492977 10 1 0 0.274978 1.151191 1.593518 11 1 0 -1.318689 1.131793 2.361232 12 1 0 0.275085 -1.151378 1.593045 13 1 0 -1.318389 -1.132232 2.361136 14 1 0 -1.270672 -2.499424 0.220508 15 6 0 0.846151 0.672681 -1.162141 16 6 0 0.846125 -0.672537 -1.162234 17 6 0 2.382824 -0.000058 0.394093 18 1 0 0.360568 1.450555 -1.709724 19 1 0 0.360485 -1.450318 -1.709897 20 1 0 2.210535 -0.000137 1.476935 21 1 0 3.432899 -0.000045 0.071528 22 8 0 1.725553 1.166143 -0.180815 23 8 0 1.725533 -1.166162 -0.180993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460794 0.000000 3 C 2.437941 1.343654 0.000000 4 C 2.918289 2.502550 1.500059 0.000000 5 C 2.502558 2.918313 2.573062 1.542793 0.000000 6 C 1.343654 2.437946 2.832817 2.573053 1.500058 7 H 3.441735 2.131500 1.089132 2.191771 3.537794 8 H 2.181067 1.086989 2.131458 3.500016 4.003304 9 H 1.086989 2.181066 3.387748 4.003279 3.500021 10 H 3.755796 3.277525 2.138052 1.111073 2.187886 11 H 3.635264 3.147741 2.118056 1.111650 2.174555 12 H 3.277443 3.755657 3.330696 2.187898 1.111075 13 H 3.147879 3.635494 3.301568 2.174553 1.111648 14 H 2.131496 3.441736 3.917524 3.537800 2.191767 15 C 3.259729 2.942817 2.744103 3.085340 3.405037 16 C 2.942913 3.259640 3.367611 3.405089 3.085255 17 C 4.622529 4.622451 4.020541 3.411611 3.411535 18 H 3.415766 2.725683 2.629656 3.439039 4.037576 19 H 2.725745 3.415660 3.890042 4.037577 3.438919 20 H 4.832303 4.832244 4.044115 3.070731 3.070664 21 H 5.586304 5.586218 5.018422 4.488141 4.488062 22 O 4.258267 3.837340 3.144794 3.010847 3.558508 23 O 3.837442 4.258208 4.061624 3.558579 3.010771 6 7 8 9 10 6 C 0.000000 7 H 3.917519 0.000000 8 H 3.387749 2.500606 0.000000 9 H 2.131455 4.299814 2.447646 0.000000 10 H 3.330837 2.467806 4.198366 4.823141 0.000000 11 H 3.301390 2.540528 4.053295 4.687208 1.769049 12 H 2.138044 4.195192 4.822968 4.198296 2.302569 13 H 2.118071 4.215716 4.687481 4.053411 2.888265 14 H 1.089133 4.998828 4.299805 2.500594 4.195376 15 C 3.367726 3.119105 3.476291 3.921550 2.854623 16 C 2.744225 4.056261 3.921381 3.476485 3.353560 17 C 4.020663 4.429766 5.439785 5.439938 2.684588 18 H 3.890165 2.736181 2.947467 3.973553 3.317885 19 H 2.629721 4.689063 3.973378 2.947655 4.205677 20 H 4.044215 4.465649 5.759658 5.759772 2.255112 21 H 5.018552 5.328208 6.323179 6.323355 3.689751 22 O 4.061721 3.303652 4.492015 5.088060 2.291866 23 O 3.144941 4.751098 5.087930 4.492201 3.259314 11 12 13 14 15 11 H 0.000000 12 H 2.888442 0.000000 13 H 2.264025 1.769036 0.000000 14 H 4.215535 2.467883 2.540429 0.000000 15 C 4.160706 3.353261 4.511810 4.056465 0.000000 16 C 4.511855 2.854284 4.160598 3.119346 1.345218 17 C 4.341880 2.684323 4.341665 4.430010 2.288189 18 H 4.415223 4.205431 5.105055 4.689251 1.068048 19 H 5.104999 3.317543 4.415100 2.736377 2.245670 20 H 3.810337 2.254951 3.810086 4.465853 3.046137 21 H 5.394570 3.689495 5.394339 5.328477 2.943767 22 O 3.966181 3.259039 4.583625 4.751294 1.407073 23 O 4.583753 2.291556 3.965985 3.303942 2.262147 16 17 18 19 20 16 C 0.000000 17 C 2.288193 0.000000 18 H 2.245670 3.258811 0.000000 19 H 1.068048 3.258817 2.900874 0.000000 20 H 3.046136 1.096462 3.960011 3.960001 0.000000 21 H 2.943775 1.098502 3.836186 3.836208 1.862617 22 O 2.262149 1.456897 2.069213 3.323759 2.084118 23 O 1.407074 1.456899 3.323756 2.069214 2.084123 21 22 23 21 H 0.000000 22 O 2.082955 0.000000 23 O 2.082953 2.332304 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7939726 0.9960087 0.9444636 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3578317777 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000211 0.000000 0.000182 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.476326532345E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.17D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.11D-05 Max=1.28D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.27D-05 Max=1.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.37D-06 Max=3.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.83D-07 Max=6.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.11D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.95D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.93D-09 Max=3.15D-08 NDo= 72 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 -0.000986104 -0.000079271 0.000128695 2 6 -0.000986777 0.000078636 0.000129726 3 6 -0.006578288 0.000488348 0.003561080 4 6 -0.002287404 0.000021578 0.001109935 5 6 -0.002290023 -0.000021501 0.001110196 6 6 -0.006577355 -0.000488383 0.003560238 7 1 -0.001015748 0.000048645 0.000583225 8 1 0.000012147 -0.000007512 -0.000055465 9 1 0.000012310 0.000007496 -0.000055641 10 1 -0.000144651 -0.000048502 -0.000389947 11 1 0.000252811 0.000010997 0.000306430 12 1 -0.000145064 0.000048330 -0.000389528 13 1 0.000252142 -0.000010828 0.000306207 14 1 -0.001015505 -0.000048603 0.000583150 15 6 0.005781930 -0.000024488 -0.003832573 16 6 0.005782210 0.000024863 -0.003832659 17 6 0.001671594 -0.000000009 0.000326502 18 1 0.000443531 -0.000000563 -0.000283666 19 1 0.000443691 0.000000588 -0.000283791 20 1 -0.000042848 0.000000025 -0.000006607 21 1 0.000191102 -0.000000024 0.000207753 22 8 0.003613339 -0.000099129 -0.001392036 23 8 0.003612963 0.000099310 -0.001391223 ------------------------------------------------------------------- Cartesian Forces: Max 0.006578288 RMS 0.001943054 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003885046 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 4.38045 # 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 -2.057679 -0.730414 -0.672497 2 6 0 -2.057564 0.730596 -0.672440 3 6 0 -1.392617 1.417393 0.271314 4 6 0 -0.767166 0.771274 1.471844 5 6 0 -0.767117 -0.771493 1.471688 6 6 0 -1.392782 -1.417398 0.271156 7 1 0 -1.297564 2.501830 0.236393 8 1 0 -2.570083 1.223839 -1.494429 9 1 0 -2.570335 -1.223510 -1.494490 10 1 0 0.271663 1.150149 1.583356 11 1 0 -1.312805 1.132388 2.370253 12 1 0 0.271757 -1.150340 1.582894 13 1 0 -1.312522 -1.132823 2.370150 14 1 0 -1.297908 -2.501847 0.236129 15 6 0 0.859289 0.672609 -1.170732 16 6 0 0.859263 -0.672464 -1.170824 17 6 0 2.386749 -0.000058 0.394818 18 1 0 0.372667 1.450493 -1.717342 19 1 0 0.372589 -1.450255 -1.717519 20 1 0 2.209154 -0.000137 1.476807 21 1 0 3.438409 -0.000046 0.077409 22 8 0 1.732038 1.165999 -0.183376 23 8 0 1.732017 -1.166018 -0.183554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461010 0.000000 3 C 2.438476 1.343323 0.000000 4 C 2.918679 2.502945 1.499977 0.000000 5 C 2.502951 2.918699 2.573591 1.542767 0.000000 6 C 1.343323 2.438480 2.834791 2.573583 1.499975 7 H 3.442565 2.130926 1.089154 2.191457 3.538639 8 H 2.181109 1.087029 2.131136 3.500586 4.003734 9 H 1.087029 2.181108 3.388134 4.003713 3.500589 10 H 3.748497 3.269547 2.136048 1.111372 2.187291 11 H 3.644612 3.158177 2.119703 1.111424 2.174847 12 H 3.269465 3.748358 3.329210 2.187303 1.111374 13 H 3.158305 3.644827 3.303805 2.174845 1.111422 14 H 2.130922 3.442566 3.920542 3.538643 2.191453 15 C 3.274968 2.959676 2.775838 3.104560 3.422427 16 C 2.959771 3.274881 3.393852 3.422476 3.104479 17 C 4.628772 4.628694 4.038320 3.420836 3.420765 18 H 3.428504 2.741550 2.659338 3.454196 4.050462 19 H 2.741614 3.428403 3.910859 4.050465 3.454082 20 H 4.833082 4.833023 4.054055 3.074668 3.074607 21 H 5.594889 5.594803 5.038407 4.497359 4.497287 22 O 4.265862 3.845756 3.167556 3.023505 3.569157 23 O 3.845857 4.265803 4.079737 3.569223 3.023432 6 7 8 9 10 6 C 0.000000 7 H 3.920538 0.000000 8 H 3.388135 2.499662 0.000000 9 H 2.131133 4.300472 2.447349 0.000000 10 H 3.329346 2.470592 4.189715 4.815013 0.000000 11 H 3.303636 2.535539 4.065080 4.697646 1.769198 12 H 2.136040 4.196925 4.814842 4.189646 2.300490 13 H 2.119717 4.214717 4.697902 4.065189 2.888018 14 H 1.089155 5.003677 4.300465 2.499652 4.197100 15 C 3.393964 3.158807 3.488442 3.932226 2.856282 16 C 2.775958 4.087579 3.932061 3.488632 3.354505 17 C 4.038441 4.456311 5.444021 5.444171 2.684993 18 H 3.910976 2.777060 2.959872 3.982614 3.315874 19 H 2.659407 4.714462 3.982445 2.960060 4.203340 20 H 4.054154 4.482804 5.759120 5.759233 2.255744 21 H 5.038534 5.358553 6.330130 6.330302 3.690407 22 O 4.079833 3.337535 4.497827 5.093052 2.292223 23 O 3.167700 4.775753 5.092924 4.498010 3.258717 11 12 13 14 15 11 H 0.000000 12 H 2.888187 0.000000 13 H 2.265211 1.769186 0.000000 14 H 4.214543 2.470667 2.535445 0.000000 15 C 4.179468 3.354220 4.529259 4.087778 0.000000 16 C 4.529304 2.855957 4.179363 3.159043 1.345073 17 C 4.344132 2.684747 4.343927 4.456549 2.288354 18 H 4.432882 4.203103 5.120642 4.714643 1.068029 19 H 5.120593 3.315545 4.432764 2.777256 2.245530 20 H 3.805923 2.255599 3.805685 4.483004 3.046996 21 H 5.395699 3.690168 5.395478 5.358815 2.943158 22 O 3.974068 3.258459 4.590688 4.775945 1.407123 23 O 4.590810 2.291929 3.973880 3.337817 2.262018 16 17 18 19 20 16 C 0.000000 17 C 2.288357 0.000000 18 H 2.245530 3.259117 0.000000 19 H 1.068029 3.259123 2.900748 0.000000 20 H 3.046995 1.096468 3.959748 3.959739 0.000000 21 H 2.943165 1.098515 3.837182 3.837202 1.862628 22 O 2.262020 1.456929 2.069270 3.323624 2.084159 23 O 1.407124 1.456932 3.323623 2.069272 2.084163 21 22 23 21 H 0.000000 22 O 2.083115 0.000000 23 O 2.083114 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7891524 0.9882909 0.9385689 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8536806680 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000238 0.000000 0.000187 Rot= 1.000000 0.000000 -0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.488469141889E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.24D-05 Max=1.55D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.30D-06 Max=3.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.65D-07 Max=5.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-07 Max=9.90D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.89D-09 Max=3.10D-08 NDo= 72 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 -0.001001673 -0.000064717 0.000175915 2 6 -0.001002336 0.000064184 0.000176841 3 6 -0.005850236 0.000349985 0.003120375 4 6 -0.002220385 0.000018869 0.001047576 5 6 -0.002222717 -0.000018835 0.001047906 6 6 -0.005849496 -0.000350046 0.003119677 7 1 -0.000895153 0.000024521 0.000508518 8 1 -0.000000891 -0.000005247 -0.000041411 9 1 -0.000000723 0.000005234 -0.000041578 10 1 -0.000153482 -0.000043343 -0.000327819 11 1 0.000195811 0.000010222 0.000261235 12 1 -0.000153831 0.000043184 -0.000327439 13 1 0.000195214 -0.000010073 0.000261066 14 1 -0.000894944 -0.000024494 0.000508449 15 6 0.005127372 -0.000017390 -0.003280154 16 6 0.005127667 0.000017713 -0.003280272 17 6 0.001580248 -0.000000006 0.000271073 18 1 0.000407832 -0.000000972 -0.000256604 19 1 0.000407978 0.000000993 -0.000256716 20 1 -0.000050772 0.000000022 -0.000013372 21 1 0.000180809 -0.000000022 0.000203761 22 8 0.003537040 -0.000073065 -0.001438874 23 8 0.003536670 0.000073281 -0.001438152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850236 RMS 0.001749896 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080598 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.63815 # 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 -2.060469 -0.730500 -0.672049 2 6 0 -2.060355 0.730681 -0.671990 3 6 0 -1.407446 1.418174 0.279230 4 6 0 -0.773073 0.771258 1.474539 5 6 0 -0.773029 -0.771477 1.474383 6 6 0 -1.407609 -1.418179 0.279070 7 1 0 -1.324277 2.503813 0.251547 8 1 0 -2.570391 1.223729 -1.495683 9 1 0 -2.570638 -1.223401 -1.495750 10 1 0 0.267664 1.149121 1.573882 11 1 0 -1.307909 1.132996 2.378900 12 1 0 0.267746 -1.149316 1.573430 13 1 0 -1.307643 -1.133426 2.378790 14 1 0 -1.324616 -2.503828 0.251281 15 6 0 0.872300 0.672550 -1.178935 16 6 0 0.872276 -0.672404 -1.179028 17 6 0 2.390897 -0.000058 0.395486 18 1 0 0.385037 1.450414 -1.724982 19 1 0 0.384963 -1.450175 -1.725162 20 1 0 2.207404 -0.000136 1.476507 21 1 0 3.444275 -0.000047 0.083809 22 8 0 1.739109 1.165887 -0.186303 23 8 0 1.739088 -1.165905 -0.186479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461182 0.000000 3 C 2.438888 1.343040 0.000000 4 C 2.918991 2.503263 1.499897 0.000000 5 C 2.503269 2.919008 2.573995 1.542736 0.000000 6 C 1.343040 2.438891 2.836353 2.573988 1.499896 7 H 3.443223 2.130428 1.089171 2.191182 3.539312 8 H 2.181148 1.087062 2.130861 3.501043 4.004080 9 H 1.087062 2.181148 3.388434 4.004062 3.501046 10 H 3.741308 3.261703 2.134129 1.111658 2.186696 11 H 3.653390 3.167958 2.121285 1.111204 2.175148 12 H 3.261621 3.741171 3.327646 2.186708 1.111659 13 H 3.168078 3.653591 3.305870 2.175145 1.111202 14 H 2.130425 3.443224 3.922976 3.539315 2.191179 15 C 3.290383 2.976717 2.807034 3.123767 3.439829 16 C 2.976810 3.290298 3.419673 3.439876 3.123690 17 C 4.635498 4.635421 4.056144 3.430741 3.430676 18 H 3.441737 2.758034 2.689033 3.469784 4.063725 19 H 2.758101 3.441641 3.931634 4.063730 3.469679 20 H 4.833681 4.833622 4.063522 3.078684 3.078629 21 H 5.604203 5.604119 5.058530 4.507223 4.507156 22 O 4.274228 3.855026 3.190796 3.037299 3.580796 23 O 3.855125 4.274170 4.098173 3.580856 3.037231 6 7 8 9 10 6 C 0.000000 7 H 3.922973 0.000000 8 H 3.388435 2.498845 0.000000 9 H 2.130859 4.300997 2.447130 0.000000 10 H 3.327778 2.473467 4.181190 4.807021 0.000000 11 H 3.305710 2.530817 4.076087 4.707441 1.769391 12 H 2.134121 4.198484 4.806852 4.181122 2.298437 13 H 2.121297 4.213662 4.707681 4.076188 2.887817 14 H 1.089172 5.007641 4.300991 2.498836 4.198650 15 C 3.419783 3.197617 3.500893 3.943200 2.858444 16 C 2.807152 4.118221 3.943038 3.501080 3.355893 17 C 4.056262 4.482478 5.448720 5.448868 2.686512 18 H 3.931746 2.817458 2.972965 3.992223 3.314673 19 H 2.689105 4.739504 3.992060 2.973152 4.201641 20 H 4.063621 4.499229 5.758393 5.758504 2.256737 21 H 5.058656 5.388556 6.337873 6.338042 3.692121 22 O 4.098268 3.371364 4.504400 5.098751 2.294271 23 O 3.190936 4.800302 5.098625 4.504578 3.259341 11 12 13 14 15 11 H 0.000000 12 H 2.887979 0.000000 13 H 2.266422 1.769381 0.000000 14 H 4.213494 2.473540 2.530729 0.000000 15 C 4.198037 3.355622 4.546549 4.118415 0.000000 16 C 4.546595 2.858134 4.197935 3.197848 1.344955 17 C 4.347287 2.686283 4.347093 4.482711 2.288523 18 H 4.450693 4.201414 5.136374 4.739679 1.068019 19 H 5.136333 3.314358 4.450581 2.817654 2.245401 20 H 3.802069 2.256608 3.801844 4.499424 3.047356 21 H 5.397636 3.691900 5.397426 5.388811 2.943121 22 O 3.983173 3.259100 4.598830 4.800489 1.407145 23 O 4.598946 2.293992 3.982992 3.371639 2.261904 16 17 18 19 20 16 C 0.000000 17 C 2.288526 0.000000 18 H 2.245401 3.259406 0.000000 19 H 1.068019 3.259411 2.900589 0.000000 20 H 3.047356 1.096483 3.959122 3.959115 0.000000 21 H 2.943128 1.098521 3.838554 3.838572 1.862648 22 O 2.261905 1.456960 2.069300 3.323489 2.084190 23 O 1.407146 1.456962 3.323488 2.069301 2.084193 21 22 23 21 H 0.000000 22 O 2.083255 0.000000 23 O 2.083254 2.331792 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7846210 0.9804247 0.9324901 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3435070672 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000267 0.000000 0.000194 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.499329468307E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=6.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.25D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.22D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.24D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.49D-07 Max=5.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.07D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.89D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.85D-09 Max=3.05D-08 NDo= 72 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 -0.001021468 -0.000053471 0.000222340 2 6 -0.001022103 0.000053030 0.000223160 3 6 -0.005176462 0.000245778 0.002713401 4 6 -0.002143029 0.000017012 0.000980521 5 6 -0.002145076 -0.000017013 0.000980889 6 6 -0.005175872 -0.000245850 0.002712821 7 1 -0.000781052 0.000006832 0.000438021 8 1 -0.000013237 -0.000003773 -0.000028948 9 1 -0.000013071 0.000003764 -0.000029100 10 1 -0.000158222 -0.000038566 -0.000270839 11 1 0.000144230 0.000009254 0.000221383 12 1 -0.000158512 0.000038420 -0.000270499 13 1 0.000143702 -0.000009125 0.000221258 14 1 -0.000780872 -0.000006818 0.000437958 15 6 0.004536432 -0.000012357 -0.002795217 16 6 0.004536714 0.000012633 -0.002795338 17 6 0.001493474 -0.000000004 0.000221970 18 1 0.000371127 -0.000001158 -0.000228536 19 1 0.000371257 0.000001176 -0.000228633 20 1 -0.000055331 0.000000020 -0.000019479 21 1 0.000169870 -0.000000021 0.000197570 22 8 0.003438928 -0.000050487 -0.001452669 23 8 0.003438574 0.000050723 -0.001452034 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176462 RMS 0.001574606 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004212873 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.89584 # 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 -2.063655 -0.730569 -0.671410 2 6 0 -2.063543 0.730749 -0.671348 3 6 0 -1.422100 1.418780 0.286917 4 6 0 -0.779438 0.771242 1.477355 5 6 0 -0.779401 -0.771462 1.477201 6 6 0 -1.422262 -1.418785 0.286755 7 1 0 -1.350264 2.505392 0.266094 8 1 0 -2.571169 1.223646 -1.496657 9 1 0 -2.571410 -1.223318 -1.496729 10 1 0 0.262983 1.148104 1.565191 11 1 0 -1.304104 1.133604 2.387147 12 1 0 0.263054 -1.148304 1.564751 13 1 0 -1.303854 -1.134029 2.387031 14 1 0 -1.350597 -2.505406 0.265826 15 6 0 0.885185 0.672502 -1.186750 16 6 0 0.885161 -0.672355 -1.186843 17 6 0 2.395286 -0.000058 0.396094 18 1 0 0.397584 1.450325 -1.732546 19 1 0 0.397514 -1.450085 -1.732729 20 1 0 2.205331 -0.000135 1.476023 21 1 0 3.450501 -0.000047 0.090703 22 8 0 1.746780 1.165807 -0.189581 23 8 0 1.746758 -1.165825 -0.189756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461318 0.000000 3 C 2.439198 1.342798 0.000000 4 C 2.919219 2.503496 1.499821 0.000000 5 C 2.503500 2.919233 2.574296 1.542704 0.000000 6 C 1.342798 2.439201 2.837565 2.574290 1.499820 7 H 3.443731 2.130005 1.089183 2.190951 3.539835 8 H 2.181183 1.087091 2.130627 3.501387 4.004338 9 H 1.087091 2.181183 3.388655 4.004323 3.501389 10 H 3.734306 3.254077 2.132312 1.111927 2.186101 11 H 3.661534 3.177016 2.122785 1.110991 2.175452 12 H 3.253996 3.734171 3.326037 2.186112 1.111929 13 H 3.177128 3.661722 3.307763 2.175450 1.110989 14 H 2.130003 3.443732 3.924894 3.539837 2.190949 15 C 3.306031 2.993998 2.837638 3.142956 3.457241 16 C 2.994090 3.305948 3.445035 3.457285 3.142884 17 C 4.642776 4.642701 4.073998 3.441353 3.441293 18 H 3.455431 2.775081 2.718542 3.485685 4.077266 19 H 2.775150 3.455340 3.952259 4.077273 3.485586 20 H 4.834175 4.834117 4.072537 3.082836 3.082786 21 H 5.614303 5.614220 5.078761 4.517751 4.517690 22 O 4.283435 3.865222 3.214475 3.052235 3.593433 23 O 3.865318 4.283377 4.116924 3.593488 3.052171 6 7 8 9 10 6 C 0.000000 7 H 3.924892 0.000000 8 H 3.388656 2.498154 0.000000 9 H 2.130625 4.301397 2.446964 0.000000 10 H 3.326164 2.476378 4.172893 4.799247 0.000000 11 H 3.307612 2.526419 4.086256 4.716528 1.769628 12 H 2.132304 4.199856 4.799081 4.172825 2.296408 13 H 2.122797 4.212589 4.716752 4.086351 2.887651 14 H 1.089183 5.010798 4.301392 2.498146 4.200015 15 C 3.445143 3.235347 3.513713 3.954524 2.861208 16 C 2.837754 4.148039 3.954367 3.513897 3.357807 17 C 4.074115 4.508140 5.453956 5.454100 2.689198 18 H 3.952367 2.857044 2.986723 4.002361 3.314291 19 H 2.718618 4.764013 4.002206 2.986910 4.200591 20 H 4.072635 4.514848 5.757553 5.757663 2.258124 21 H 5.078885 5.418056 6.346467 6.346632 3.694948 22 O 4.117018 3.404968 4.511815 5.105224 2.298085 23 O 3.214613 4.824643 5.105100 4.511990 3.261241 11 12 13 14 15 11 H 0.000000 12 H 2.887806 0.000000 13 H 2.267633 1.769618 0.000000 14 H 4.212429 2.476449 2.526335 0.000000 15 C 4.216437 3.357549 4.563700 4.148228 0.000000 16 C 4.563746 2.860911 4.216338 3.235574 1.344857 17 C 4.351433 2.688986 4.351249 4.508368 2.288698 18 H 4.468548 4.200373 5.152154 4.764182 1.068015 19 H 5.152119 3.313989 4.468442 2.857240 2.245282 20 H 3.798901 2.258009 3.798688 4.515040 3.047227 21 H 5.400471 3.694744 5.400271 5.418305 2.943647 22 O 3.993552 3.261017 4.608096 4.824826 1.407140 23 O 4.608206 2.297820 3.993379 3.405237 2.261803 16 17 18 19 20 16 C 0.000000 17 C 2.288701 0.000000 18 H 2.245282 3.259683 0.000000 19 H 1.068014 3.259687 2.900410 0.000000 20 H 3.047226 1.096509 3.958118 3.958112 0.000000 21 H 2.943653 1.098518 3.840328 3.840344 1.862675 22 O 2.261804 1.456989 2.069304 3.323359 2.084210 23 O 1.407141 1.456991 3.323358 2.069306 2.084213 21 22 23 21 H 0.000000 22 O 2.083372 0.000000 23 O 2.083371 2.331632 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7803818 0.9724150 0.9262201 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8270380384 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000296 0.000000 0.000201 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=911121. 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) = -0.509024254176E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=6.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.94D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.21D-05 Max=1.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.18D-06 Max=2.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.33D-07 Max=5.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.04D-07 Max=9.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.81D-09 Max=3.00D-08 NDo= 72 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 -0.001043886 -0.000044346 0.000264777 2 6 -0.001044489 0.000043987 0.000265487 3 6 -0.004556059 0.000168830 0.002340228 4 6 -0.002054634 0.000015497 0.000909873 5 6 -0.002056402 -0.000015529 0.000910253 6 6 -0.004555592 -0.000168911 0.002339743 7 1 -0.000674674 -0.000005186 0.000372595 8 1 -0.000025096 -0.000002823 -0.000017892 9 1 -0.000024939 0.000002817 -0.000018028 10 1 -0.000159172 -0.000034079 -0.000219341 11 1 0.000098516 0.000008224 0.000186568 12 1 -0.000159410 0.000033949 -0.000219038 13 1 0.000098055 -0.000008113 0.000186480 14 1 -0.000674521 0.000005194 0.000372537 15 6 0.004005448 -0.000008752 -0.002371516 16 6 0.004005709 0.000008987 -0.002371630 17 6 0.001411473 0.000000000 0.000178263 18 1 0.000334671 -0.000001194 -0.000200663 19 1 0.000334782 0.000001209 -0.000200743 20 1 -0.000056631 0.000000019 -0.000024900 21 1 0.000158439 -0.000000020 0.000189178 22 8 0.003319374 -0.000032119 -0.001436395 23 8 0.003319038 0.000032359 -0.001435838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004556059 RMS 0.001415608 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266962 at pt 71 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 5.15352 # 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 -2.067302 -0.730623 -0.670552 2 6 0 -2.067192 0.730802 -0.670488 3 6 0 -1.436531 1.419241 0.294331 4 6 0 -0.786261 0.771228 1.480278 5 6 0 -0.786229 -0.771447 1.480125 6 6 0 -1.436691 -1.419246 0.294168 7 1 0 -1.375336 2.506612 0.279909 8 1 0 -2.572506 1.223580 -1.497318 9 1 0 -2.572741 -1.223252 -1.497395 10 1 0 0.257634 1.147101 1.557370 11 1 0 -1.301473 1.134201 2.394969 12 1 0 0.257694 -1.147305 1.556941 13 1 0 -1.301239 -1.134621 2.394849 14 1 0 -1.375663 -2.506626 0.279639 15 6 0 0.897940 0.672462 -1.194174 16 6 0 0.897917 -0.672315 -1.194267 17 6 0 2.399941 -0.000058 0.396633 18 1 0 0.410223 1.450230 -1.739944 19 1 0 0.410157 -1.449991 -1.740130 20 1 0 2.203005 -0.000135 1.475347 21 1 0 3.457087 -0.000048 0.098042 22 8 0 1.755053 1.165759 -0.193187 23 8 0 1.755030 -1.165776 -0.193360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461426 0.000000 3 C 2.439424 1.342594 0.000000 4 C 2.919365 2.503640 1.499747 0.000000 5 C 2.503643 2.919376 2.574513 1.542675 0.000000 6 C 1.342594 2.439427 2.838488 2.574508 1.499746 7 H 3.444109 2.129653 1.089187 2.190766 3.540232 8 H 2.181212 1.087115 2.130429 3.501624 4.004508 9 H 1.087115 2.181211 3.388809 4.004497 3.501625 10 H 3.727575 3.246764 2.130616 1.112179 2.185508 11 H 3.668990 3.185292 2.124187 1.110789 2.175755 12 H 3.246684 3.727442 3.324416 2.185518 1.112180 13 H 3.185396 3.669166 3.309485 2.175753 1.110787 14 H 2.129651 3.444110 3.926366 3.540234 2.190763 15 C 3.321971 3.011587 2.867591 3.162116 3.474648 16 C 3.011678 3.321890 3.469896 3.474689 3.162049 17 C 4.650685 4.650611 4.091869 3.452687 3.452633 18 H 3.469561 2.792650 2.747677 3.501778 4.090989 19 H 2.792721 3.469474 3.972629 4.090997 3.501686 20 H 4.834669 4.834611 4.081133 3.087189 3.087146 21 H 5.625243 5.625162 5.099060 4.528957 4.528901 22 O 4.293547 3.876411 3.238539 3.068293 3.607057 23 O 3.876505 4.293488 4.135966 3.607105 3.068232 6 7 8 9 10 6 C 0.000000 7 H 3.926364 0.000000 8 H 3.388810 2.497583 0.000000 9 H 2.130427 4.301683 2.446832 0.000000 10 H 3.324538 2.479268 4.164932 4.791783 0.000000 11 H 3.309342 2.522389 4.095535 4.724850 1.769901 12 H 2.130607 4.201037 4.791620 4.164864 2.294406 13 H 2.124198 4.211537 4.725060 4.095624 2.887509 14 H 1.089187 5.013238 4.301679 2.497577 4.201188 15 C 3.470001 3.271820 3.526984 3.966270 2.864659 16 C 2.867706 4.176895 3.966118 3.527164 3.360319 17 C 4.091984 4.533181 5.459813 5.459955 2.693095 18 H 3.972732 2.895508 3.001151 4.013030 3.314732 19 H 2.747756 4.787823 4.012882 3.001335 4.200197 20 H 4.081231 4.529611 5.756710 5.756818 2.259944 21 H 5.099182 5.446902 6.355976 6.356137 3.698931 22 O 4.136060 3.438175 4.520162 5.112546 2.303706 23 O 3.238675 4.848671 5.112425 4.520333 3.264453 11 12 13 14 15 11 H 0.000000 12 H 2.887657 0.000000 13 H 2.268822 1.769893 0.000000 14 H 4.211383 2.479337 2.522310 0.000000 15 C 4.234686 3.360074 4.580723 4.177080 0.000000 16 C 4.580768 2.864376 4.234592 3.272043 1.344777 17 C 4.356644 2.692900 4.356470 4.533404 2.288877 18 H 4.486344 4.199988 5.167888 4.787986 1.068015 19 H 5.167859 3.314444 4.486244 2.895703 2.245174 20 H 3.796549 2.259843 3.796349 4.529799 3.046625 21 H 5.404284 3.698743 5.404095 5.447145 2.944712 22 O 4.005234 3.264245 4.618506 4.848851 1.407110 23 O 4.618609 2.303456 4.005069 3.438437 2.261714 16 17 18 19 20 16 C 0.000000 17 C 2.288879 0.000000 18 H 2.245174 3.259950 0.000000 19 H 1.068015 3.259954 2.900221 0.000000 20 H 3.046624 1.096543 3.956731 3.956725 0.000000 21 H 2.944717 1.098506 3.842510 3.842524 1.862711 22 O 2.261716 1.457016 2.069288 3.323240 2.084220 23 O 1.407111 1.457018 3.323239 2.069289 2.084223 21 22 23 21 H 0.000000 22 O 2.083468 0.000000 23 O 2.083467 2.331534 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7764401 0.9642695 0.9197554 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3041958609 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000326 0.000000 0.000209 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.517663865933E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=6.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.88D-05 Max=1.22D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.12D-06 Max=2.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.18D-07 Max=5.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.83D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=2.96D-08 NDo= 72 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 -0.001066827 -0.000036553 0.000300761 2 6 -0.001067374 0.000036266 0.000301370 3 6 -0.003988350 0.000113215 0.002000885 4 6 -0.001955056 0.000014023 0.000836475 5 6 -0.001956560 -0.000014073 0.000836845 6 6 -0.003987972 -0.000113295 0.002000477 7 1 -0.000576897 -0.000012427 0.000312849 8 1 -0.000036455 -0.000002197 -0.000008178 9 1 -0.000036312 0.000002193 -0.000008295 10 1 -0.000156742 -0.000029816 -0.000173579 11 1 0.000058966 0.000007199 0.000156407 12 1 -0.000156936 0.000029699 -0.000173314 13 1 0.000058569 -0.000007107 0.000156344 14 1 -0.000576769 0.000012427 0.000312797 15 6 0.003530220 -0.000006163 -0.002002727 16 6 0.003530434 0.000006360 -0.002002815 17 6 0.001334317 0.000000001 0.000139058 18 1 0.000299403 -0.000001131 -0.000173855 19 1 0.000299496 0.000001143 -0.000173921 20 1 -0.000054883 0.000000017 -0.000029581 21 1 0.000146721 -0.000000018 0.000178660 22 8 0.003179658 -0.000018036 -0.001393575 23 8 0.003179348 0.000018273 -0.001393088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988350 RMS 0.001271384 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233693 at pt 71 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.41120 # 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 -2.071476 -0.730667 -0.669455 2 6 0 -2.071368 0.730844 -0.669389 3 6 0 -1.450686 1.419584 0.301427 4 6 0 -0.793527 0.771216 1.483286 5 6 0 -0.793500 -0.771436 1.483135 6 6 0 -1.450845 -1.419589 0.301263 7 1 0 -1.399319 2.507524 0.292874 8 1 0 -2.574502 1.223525 -1.497633 9 1 0 -2.574731 -1.223197 -1.497715 10 1 0 0.251647 1.146115 1.550489 11 1 0 -1.300075 1.134776 2.402344 12 1 0 0.251697 -1.146323 1.550070 13 1 0 -1.299857 -1.135191 2.402219 14 1 0 -1.399641 -2.507537 0.292602 15 6 0 0.910565 0.672430 -1.201201 16 6 0 0.910543 -0.672281 -1.201295 17 6 0 2.404884 -0.000058 0.397096 18 1 0 0.422879 1.450135 -1.747096 19 1 0 0.422818 -1.449895 -1.747285 20 1 0 2.200521 -0.000134 1.474470 21 1 0 3.464031 -0.000049 0.105752 22 8 0 1.763920 1.165738 -0.197086 23 8 0 1.763896 -1.165755 -0.197258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461511 0.000000 3 C 2.439584 1.342420 0.000000 4 C 2.919435 2.503701 1.499677 0.000000 5 C 2.503703 2.919444 2.574664 1.542652 0.000000 6 C 1.342420 2.439586 2.839173 2.574660 1.499676 7 H 3.444380 2.129364 1.089186 2.190623 3.540525 8 H 2.181233 1.087137 2.130262 3.501762 4.004599 9 H 1.087137 2.181233 3.388905 4.004590 3.501763 10 H 3.721205 3.239862 2.129056 1.112409 2.184919 11 H 3.675716 3.192741 2.125477 1.110601 2.176053 12 H 3.239784 3.721074 3.322815 2.184928 1.112411 13 H 3.192839 3.675880 3.311035 2.176051 1.110599 14 H 2.129362 3.444380 3.927462 3.540526 2.190622 15 C 3.338263 3.029548 2.896832 3.181220 3.492026 16 C 3.029637 3.338185 3.494206 3.492064 3.181157 17 C 4.659305 4.659232 4.109740 3.464752 3.464703 18 H 3.484109 2.810712 2.776261 3.517946 4.104796 19 H 2.810784 3.484027 3.992636 4.104804 3.517861 20 H 4.835293 4.835235 4.089370 3.091825 3.091787 21 H 5.637073 5.636994 5.119384 4.540843 4.540793 22 O 4.304620 3.888655 3.262920 3.085423 3.621628 23 O 3.888747 4.304562 4.155262 3.621671 3.085367 6 7 8 9 10 6 C 0.000000 7 H 3.927461 0.000000 8 H 3.388906 2.497123 0.000000 9 H 2.130261 4.301870 2.446723 0.000000 10 H 3.322933 2.482079 4.157422 4.784726 0.000000 11 H 3.310900 2.518759 4.103883 4.732362 1.770206 12 H 2.129048 4.202023 4.784567 4.157355 2.292438 13 H 2.125488 4.210535 4.732559 4.103966 2.887381 14 H 1.089186 5.015061 4.301867 2.497118 4.202167 15 C 3.494309 3.306871 3.540800 3.978518 2.868858 16 C 2.896947 4.204660 3.978371 3.540975 3.363484 17 C 4.109854 4.557498 5.466392 5.466530 2.698232 18 H 3.992735 2.932568 3.016268 4.024247 3.315994 19 H 2.776342 4.810779 4.024106 3.016450 4.200462 20 H 4.089468 4.543497 5.756004 5.756110 2.262250 21 H 5.119505 5.474953 6.366464 6.366620 3.704101 22 O 4.155357 3.470812 4.529533 5.120795 2.311141 23 O 3.263053 4.872283 5.120677 4.529699 3.268984 11 12 13 14 15 11 H 0.000000 12 H 2.887522 0.000000 13 H 2.269968 1.770199 0.000000 14 H 4.210388 2.482146 2.518685 0.000000 15 C 4.252791 3.363252 4.597619 4.204841 0.000000 16 C 4.597663 2.868589 4.252701 3.307090 1.344711 17 C 4.362980 2.698053 4.362815 4.557717 2.289058 18 H 4.503984 4.200262 5.183488 4.810937 1.068019 19 H 5.183464 3.315718 4.503890 2.932763 2.245076 20 H 3.795148 2.262162 3.794960 4.543682 3.045578 21 H 5.409147 3.703929 5.408969 5.475191 2.946277 22 O 4.018217 3.268792 4.630054 4.872460 1.407060 23 O 4.630151 2.310904 4.018060 3.471068 2.261636 16 17 18 19 20 16 C 0.000000 17 C 2.289060 0.000000 18 H 2.245076 3.260209 0.000000 19 H 1.068019 3.260212 2.900031 0.000000 20 H 3.045578 1.096585 3.954969 3.954964 0.000000 21 H 2.946281 1.098487 3.845086 3.845098 1.862752 22 O 2.261638 1.457040 2.069252 3.323133 2.084221 23 O 1.407060 1.457042 3.323132 2.069254 2.084224 21 22 23 21 H 0.000000 22 O 2.083542 0.000000 23 O 2.083541 2.331493 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7728025 0.9559992 0.9130971 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7751496074 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000356 0.000000 0.000217 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.525351738818E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=6.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.83D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.07D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.00D-07 Max=9.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.60D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.74D-09 Max=2.91D-08 NDo= 72 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 -0.001087800 -0.000029614 0.000328637 2 6 -0.001088288 0.000029389 0.000329144 3 6 -0.003472762 0.000074010 0.001695235 4 6 -0.001844847 0.000012421 0.000761024 5 6 -0.001846106 -0.000012485 0.000761366 6 6 -0.003472454 -0.000074087 0.001694889 7 1 -0.000488320 -0.000015839 0.000259180 8 1 -0.000047157 -0.000001762 0.000000212 9 1 -0.000047030 0.000001758 0.000000112 10 1 -0.000151430 -0.000025744 -0.000133726 11 1 0.000025740 0.000006220 0.000130460 12 1 -0.000151586 0.000025642 -0.000133498 13 1 0.000025404 -0.000006144 0.000130419 14 1 -0.000488213 0.000015835 0.000259132 15 6 0.003106232 -0.000004284 -0.001682677 16 6 0.003106407 0.000004448 -0.001682736 17 6 0.001262017 0.000000006 0.000103563 18 1 0.000265991 -0.000001010 -0.000148725 19 1 0.000266066 0.000001020 -0.000148775 20 1 -0.000050404 0.000000017 -0.000033440 21 1 0.000134976 -0.000000018 0.000166180 22 8 0.003021925 -0.000007937 -0.001328201 23 8 0.003021637 0.000008157 -0.001327776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472762 RMS 0.001140532 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112458 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 5.66888 # OF POINTS ALONG THE PATH = 22 # 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 -2.076243 -0.730700 -0.668104 2 6 0 -2.076136 0.730878 -0.668036 3 6 0 -1.464519 1.419832 0.308162 4 6 0 -0.801206 0.771207 1.486353 5 6 0 -0.801184 -0.771427 1.486203 6 6 0 -1.464677 -1.419838 0.307996 7 1 0 -1.422064 2.508179 0.304893 8 1 0 -2.577261 1.223477 -1.497570 9 1 0 -2.577484 -1.223149 -1.497658 10 1 0 0.245069 1.145153 1.544590 11 1 0 -1.299939 1.135319 2.409251 12 1 0 0.245110 -1.145365 1.544182 13 1 0 -1.299735 -1.135730 2.409123 14 1 0 -1.422381 -2.508191 0.304619 15 6 0 0.923056 0.672403 -1.207826 16 6 0 0.923035 -0.672254 -1.207920 17 6 0 2.410146 -0.000058 0.397469 18 1 0 0.435486 1.450042 -1.753931 19 1 0 0.435428 -1.449802 -1.754122 20 1 0 2.198003 -0.000133 1.473387 21 1 0 3.471328 -0.000050 0.113732 22 8 0 1.773361 1.165742 -0.201236 23 8 0 1.773336 -1.165758 -0.201407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461578 0.000000 3 C 2.439691 1.342273 0.000000 4 C 2.919440 2.503690 1.499611 0.000000 5 C 2.503692 2.919447 2.574765 1.542634 0.000000 6 C 1.342273 2.439693 2.839671 2.574761 1.499610 7 H 3.444563 2.129132 1.089179 2.190521 3.540735 8 H 2.181249 1.087156 2.130122 3.501816 4.004622 9 H 1.087156 2.181248 3.388957 4.004615 3.501817 10 H 3.715283 3.233471 2.127650 1.112618 2.184338 11 H 3.681683 3.199336 2.126643 1.110429 2.176340 12 H 3.233393 3.715155 3.321267 2.184346 1.112620 13 H 3.199427 3.681837 3.312414 2.176337 1.110428 14 H 2.129130 3.444564 3.928251 3.540735 2.190520 15 C 3.354966 3.047942 2.925301 3.200226 3.509337 16 C 3.048029 3.354889 3.517918 3.509372 3.200167 17 C 4.668722 4.668650 4.127601 3.477542 3.477498 18 H 3.499063 2.829243 2.804133 3.534072 4.118586 19 H 2.829317 3.498986 4.012183 4.118594 3.533994 20 H 4.836206 4.836149 4.097331 3.096835 3.096802 21 H 5.649837 5.649759 5.139694 4.553402 4.553357 22 O 4.316701 3.902004 3.287539 3.103548 3.637081 23 O 3.902093 4.316643 4.174763 3.637118 3.103494 6 7 8 9 10 6 C 0.000000 7 H 3.928250 0.000000 8 H 3.388958 2.496761 0.000000 9 H 2.130121 4.301976 2.446627 0.000000 10 H 3.321381 2.484757 4.150472 4.778173 0.000000 11 H 3.312286 2.515548 4.111274 4.739033 1.770532 12 H 2.127642 4.202819 4.778017 4.150407 2.290518 13 H 2.126653 4.209610 4.739218 4.111352 2.887259 14 H 1.089180 5.016370 4.301974 2.496757 4.202956 15 C 3.518020 3.340357 3.555258 3.991354 2.873840 16 C 2.925415 4.231223 3.991211 3.555428 3.367331 17 C 4.127715 4.581010 5.473796 5.473930 2.704617 18 H 4.012279 2.967979 3.032111 4.036041 3.318050 19 H 2.804216 4.832746 4.035906 3.032291 4.201372 20 H 4.097428 4.556522 5.755602 5.755706 2.265105 21 H 5.139814 5.502094 6.377989 6.378141 3.710471 22 O 4.174857 3.502719 4.540014 5.130045 2.320347 23 O 3.287670 4.895378 5.129929 4.540175 3.274815 11 12 13 14 15 11 H 0.000000 12 H 2.887393 0.000000 13 H 2.271049 1.770526 0.000000 14 H 4.209470 2.484822 2.515478 0.000000 15 C 4.270743 3.367112 4.614376 4.231400 0.000000 16 C 4.614418 2.873583 4.270657 3.340571 1.344657 17 C 4.370478 2.704452 4.370322 4.581225 2.289238 18 H 4.521375 4.201182 5.198868 4.832899 1.068025 19 H 5.198848 3.317787 4.521287 2.968174 2.244988 20 H 3.794824 2.265030 3.794648 4.556705 3.044125 21 H 5.415114 3.710313 5.414945 5.502327 2.948287 22 O 4.032461 3.274638 4.642700 4.895553 1.406991 23 O 4.642791 2.320123 4.032311 3.502970 2.261568 16 17 18 19 20 16 C 0.000000 17 C 2.289240 0.000000 18 H 2.244988 3.260459 0.000000 19 H 1.068025 3.260462 2.899844 0.000000 20 H 3.044125 1.096633 3.952854 3.952850 0.000000 21 H 2.948291 1.098460 3.848021 3.848031 1.862799 22 O 2.261569 1.457063 2.069201 3.323039 2.084214 23 O 1.406992 1.457064 3.323038 2.069203 2.084217 21 22 23 21 H 0.000000 22 O 2.083595 0.000000 23 O 2.083595 2.331500 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7694776 0.9476192 0.9062506 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.2403561391 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000384 0.000000 0.000224 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.532184094703E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=6.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.78D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.17D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.03D-06 Max=2.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.92D-07 Max=5.17D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.82D-08 Max=9.13D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.78D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=2.87D-08 NDo= 72 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 -0.001104193 -0.000023304 0.000347538 2 6 -0.001104614 0.000023129 0.000347961 3 6 -0.003008703 0.000047192 0.001422885 4 6 -0.001725249 0.000010682 0.000684198 5 6 -0.001726281 -0.000010752 0.000684501 6 6 -0.003008450 -0.000047263 0.001422590 7 1 -0.000409298 -0.000016390 0.000211776 8 1 -0.000056952 -0.000001435 0.000007271 9 1 -0.000056844 0.000001433 0.000007189 10 1 -0.000143800 -0.000021868 -0.000099873 11 1 -0.000001151 0.000005304 0.000108262 12 1 -0.000143922 0.000021782 -0.000099681 13 1 -0.000001430 -0.000005244 0.000108234 14 1 -0.000409210 0.000016383 0.000211734 15 6 0.002728906 -0.000002909 -0.001405571 16 6 0.002729039 0.000003040 -0.001405611 17 6 0.001194549 0.000000007 0.000071167 18 1 0.000234875 -0.000000860 -0.000125642 19 1 0.000234933 0.000000868 -0.000125678 20 1 -0.000043589 0.000000016 -0.000036374 21 1 0.000123500 -0.000000016 0.000151990 22 8 0.002849074 -0.000001273 -0.001244621 23 8 0.002848811 0.000001479 -0.001244244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008703 RMS 0.001021798 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003915860 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.92655 # 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 -2.081660 -0.730727 -0.666492 2 6 0 -2.081556 0.730903 -0.666422 3 6 0 -1.477990 1.420008 0.314498 4 6 0 -0.809256 0.771201 1.489442 5 6 0 -0.809238 -0.771422 1.489294 6 6 0 -1.478146 -1.420015 0.314331 7 1 0 -1.443455 2.508629 0.315891 8 1 0 -2.580885 1.223434 -1.497103 9 1 0 -2.581102 -1.223106 -1.497195 10 1 0 0.237958 1.144224 1.539684 11 1 0 -1.301051 1.135821 2.415673 12 1 0 0.237991 -1.144440 1.539285 13 1 0 -1.300861 -1.136228 2.415541 14 1 0 -1.443768 -2.508640 0.315614 15 6 0 0.935411 0.672381 -1.214038 16 6 0 0.935390 -0.672231 -1.214132 17 6 0 2.415756 -0.000058 0.397738 18 1 0 0.447988 1.449954 -1.760385 19 1 0 0.447933 -1.449713 -1.760578 20 1 0 2.195599 -0.000132 1.472098 21 1 0 3.478972 -0.000051 0.121853 22 8 0 1.783341 1.165765 -0.205585 23 8 0 1.783315 -1.165781 -0.205754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461630 0.000000 3 C 2.439758 1.342148 0.000000 4 C 2.919392 2.503622 1.499550 0.000000 5 C 2.503623 2.919398 2.574828 1.542622 0.000000 6 C 1.342148 2.439760 2.840023 2.574825 1.499549 7 H 3.444678 2.128948 1.089169 2.190454 3.540881 8 H 2.181258 1.087174 2.130004 3.501805 4.004591 9 H 1.087174 2.181257 3.388974 4.004585 3.501805 10 H 3.709890 3.227675 2.126409 1.112802 2.183771 11 H 3.686880 3.205067 2.127676 1.110276 2.176610 12 H 3.227599 3.709765 3.319803 2.183779 1.112804 13 H 3.205153 3.687026 3.313624 2.176607 1.110275 14 H 2.128947 3.444678 3.928798 3.540881 2.190453 15 C 3.372126 3.066821 2.952942 3.219073 3.526524 16 C 3.066907 3.372052 3.540985 3.526556 3.219018 17 C 4.679018 4.678948 4.145452 3.491040 3.491001 18 H 3.514412 2.848224 2.831152 3.550034 4.132256 19 H 2.848299 3.514339 4.031180 4.132265 3.549962 20 H 4.837591 4.837534 4.105130 3.102323 3.102295 21 H 5.663569 5.663492 5.159956 4.566621 4.566581 22 O 4.329821 3.916491 3.312311 3.122556 3.653324 23 O 3.916578 4.329763 4.194410 3.653356 3.122506 6 7 8 9 10 6 C 0.000000 7 H 3.928797 0.000000 8 H 3.388974 2.496481 0.000000 9 H 2.130003 4.302019 2.446541 0.000000 10 H 3.319913 2.487252 4.144180 4.772210 0.000000 11 H 3.313502 2.512760 4.117701 4.744850 1.770869 12 H 2.126401 4.203435 4.772059 4.144115 2.288663 13 H 2.127686 4.208782 4.745024 4.117774 2.887135 14 H 1.089169 5.017269 4.302018 2.496478 4.203566 15 C 3.541085 3.372163 3.570451 4.004861 2.879594 16 C 2.953055 4.256494 4.004723 3.570617 3.371857 17 C 4.145564 4.603663 5.482132 5.482263 2.712236 18 H 4.031272 3.001544 3.048720 4.048445 3.320850 19 H 2.831238 4.853611 4.048317 3.048897 4.202895 20 H 4.105228 4.568743 5.755699 5.755801 2.268585 21 H 5.160074 5.528237 6.390602 6.390750 3.718034 22 O 4.194504 3.533755 4.551682 5.140363 2.331231 23 O 3.312439 4.917869 5.140250 4.551839 3.281890 11 12 13 14 15 11 H 0.000000 12 H 2.887264 0.000000 13 H 2.272049 1.770864 0.000000 14 H 4.208647 2.487314 2.512694 0.000000 15 C 4.288512 3.371649 4.630963 4.256668 0.000000 16 C 4.631004 2.879349 4.288430 3.372375 1.344612 17 C 4.379148 2.712084 4.379002 4.603874 2.289414 18 H 4.538422 4.202714 5.213940 4.853759 1.068034 19 H 5.213924 3.320597 4.538339 3.001738 2.244911 20 H 3.795693 2.268520 3.795528 4.568924 3.042314 21 H 5.422217 3.717889 5.422058 5.528466 2.950674 22 O 4.047884 3.281726 4.656370 4.918042 1.406908 23 O 4.656454 2.331018 4.047741 3.534001 2.261507 16 17 18 19 20 16 C 0.000000 17 C 2.289416 0.000000 18 H 2.244910 3.260696 0.000000 19 H 1.068034 3.260699 2.899667 0.000000 20 H 3.042315 1.096686 3.950424 3.950420 0.000000 21 H 2.950677 1.098427 3.851260 3.851268 1.862850 22 O 2.261508 1.457083 2.069139 3.322957 2.084202 23 O 1.406909 1.457084 3.322957 2.069140 2.084204 21 22 23 21 H 0.000000 22 O 2.083629 0.000000 23 O 2.083628 2.331546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7664758 0.9391480 0.8992261 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7005827931 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000410 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.538249823231E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=6.00D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.73D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.99D-06 Max=2.49D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.80D-07 Max=5.05D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.62D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.75D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.67D-09 Max=2.83D-08 NDo= 72 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 -0.001113537 -0.000017594 0.000357313 2 6 -0.001113886 0.000017462 0.000357653 3 6 -0.002595319 0.000029528 0.001183094 4 6 -0.001598105 0.000008875 0.000606684 5 6 -0.001598935 -0.000008947 0.000606939 6 6 -0.002595105 -0.000029592 0.001182842 7 1 -0.000339965 -0.000015010 0.000170665 8 1 -0.000065579 -0.000001163 0.000013021 9 1 -0.000065487 0.000001162 0.000012954 10 1 -0.000134442 -0.000018244 -0.000071976 11 1 -0.000021865 0.000004451 0.000089335 12 1 -0.000134537 0.000018172 -0.000071816 13 1 -0.000022092 -0.000004404 0.000089316 14 1 -0.000339894 0.000015001 0.000170627 15 6 0.002393743 -0.000001893 -0.001166117 16 6 0.002393842 0.000001998 -0.001166129 17 6 0.001131833 0.000000011 0.000041421 18 1 0.000206294 -0.000000699 -0.000104791 19 1 0.000206338 0.000000704 -0.000104816 20 1 -0.000034912 0.000000014 -0.000038274 21 1 0.000112601 -0.000000014 0.000136427 22 8 0.002664628 0.000002607 -0.001147352 23 8 0.002664381 -0.000002424 -0.001147020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664628 RMS 0.000914085 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003669956 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.18423 # 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 -2.087778 -0.730747 -0.664620 2 6 0 -2.087676 0.730923 -0.664549 3 6 0 -1.491069 1.420130 0.320403 4 6 0 -0.817619 0.771198 1.492511 5 6 0 -0.817605 -0.771419 1.492364 6 6 0 -1.491224 -1.420137 0.320236 7 1 0 -1.463421 2.508922 0.325820 8 1 0 -2.585464 1.223395 -1.496211 9 1 0 -2.585677 -1.223067 -1.496307 10 1 0 0.230391 1.143336 1.535738 11 1 0 -1.303356 1.136274 2.421595 12 1 0 0.230417 -1.143556 1.535347 13 1 0 -1.303178 -1.136678 2.421461 14 1 0 -1.463730 -2.508934 0.325540 15 6 0 0.947620 0.672363 -1.219824 16 6 0 0.947599 -0.672213 -1.219918 17 6 0 2.421750 -0.000058 0.397884 18 1 0 0.460333 1.449871 -1.766403 19 1 0 0.460280 -1.449630 -1.766598 20 1 0 2.193486 -0.000132 1.470606 21 1 0 3.486961 -0.000052 0.129961 22 8 0 1.793817 1.165803 -0.210073 23 8 0 1.793791 -1.165818 -0.210241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461670 0.000000 3 C 2.439796 1.342042 0.000000 4 C 2.919308 2.503512 1.499495 0.000000 5 C 2.503513 2.919312 2.574865 1.542617 0.000000 6 C 1.342042 2.439798 2.840267 2.574863 1.499494 7 H 3.444743 2.128804 1.089157 2.190414 3.540980 8 H 2.181262 1.087191 2.129904 3.501745 4.004521 9 H 1.087191 2.181262 3.388966 4.004516 3.501745 10 H 3.705087 3.222542 2.125342 1.112960 2.183223 11 H 3.691316 3.209946 2.128571 1.110144 2.176860 12 H 3.222468 3.704965 3.318447 2.183230 1.112962 13 H 3.210027 3.691453 3.314666 2.176857 1.110142 14 H 2.128803 3.444743 3.929162 3.540980 2.190414 15 C 3.389781 3.086224 2.979708 3.237683 3.543514 16 C 3.086308 3.389708 3.563368 3.543543 3.237632 17 C 4.690274 4.690205 4.163303 3.505218 3.505183 18 H 3.530140 2.867633 2.857204 3.565709 4.145699 19 H 2.867708 3.530071 4.049550 4.145707 3.565641 20 H 4.839651 4.839595 4.112914 3.108405 3.108381 21 H 5.678291 5.678216 5.180151 4.580477 4.580441 22 O 4.343996 3.932132 3.337149 3.142309 3.670238 23 O 3.932216 4.343938 4.214144 3.670266 3.142261 6 7 8 9 10 6 C 0.000000 7 H 3.929161 0.000000 8 H 3.388967 2.496269 0.000000 9 H 2.129904 4.302017 2.446462 0.000000 10 H 3.318553 2.489523 4.138618 4.766906 0.000000 11 H 3.314550 2.510390 4.123177 4.749820 1.771207 12 H 2.125333 4.203884 4.766759 4.138555 2.286892 13 H 2.128581 4.208063 4.749984 4.123247 2.887007 14 H 1.089157 5.017856 4.302016 2.496266 4.204010 15 C 3.563467 3.402217 3.586462 4.019115 2.886061 16 C 2.979819 4.280414 4.018981 3.586624 3.377017 17 C 4.163415 4.625444 5.491505 5.491633 2.721050 18 H 4.049639 3.033120 3.066134 4.061493 3.324300 19 H 2.857291 4.873292 4.061370 3.066308 4.204966 20 H 4.113011 4.580268 5.756509 5.756609 2.272774 21 H 5.180267 5.553340 6.404342 6.404486 3.726766 22 O 4.214239 3.563812 4.564601 5.151803 2.343642 23 O 3.337275 4.939686 5.151692 4.564754 3.290114 11 12 13 14 15 11 H 0.000000 12 H 2.887130 0.000000 13 H 2.272953 1.771203 0.000000 14 H 4.207933 2.489583 2.510327 0.000000 15 C 4.306047 3.376819 4.647330 4.280585 0.000000 16 C 4.647369 2.885827 4.305969 3.402425 1.344576 17 C 4.388972 2.720910 4.388834 4.625652 2.289582 18 H 4.555027 4.204793 5.228615 4.873436 1.068043 19 H 5.228601 3.324058 4.554949 3.033312 2.244842 20 H 3.797856 2.272719 3.797700 4.580447 3.040205 21 H 5.430466 3.726632 5.430315 5.553565 2.953356 22 O 4.064361 3.289962 4.670950 4.939857 1.406816 23 O 4.671028 2.343440 4.064224 3.564052 2.261454 16 17 18 19 20 16 C 0.000000 17 C 2.289584 0.000000 18 H 2.244842 3.260919 0.000000 19 H 1.068043 3.260921 2.899501 0.000000 20 H 3.040205 1.096740 3.947729 3.947726 0.000000 21 H 2.953359 1.098387 3.854731 3.854738 1.862902 22 O 2.261454 1.457100 2.069068 3.322888 2.084183 23 O 1.406817 1.457102 3.322887 2.069069 2.084185 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083644 2.331621 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638096 0.9306075 0.8920379 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1569042370 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000433 0.000000 0.000233 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.543630461275E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.96D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.69D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.21D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.69D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 47 RMS=9.42D-08 Max=8.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.64D-09 Max=2.80D-08 NDo= 72 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 -0.001113811 -0.000012546 0.000358446 2 6 -0.001114100 0.000012448 0.000358716 3 6 -0.002231326 0.000018407 0.000974633 4 6 -0.001465703 0.000007113 0.000529301 5 6 -0.001466353 -0.000007185 0.000529508 6 6 -0.002231149 -0.000018465 0.000974419 7 1 -0.000280208 -0.000012541 0.000135669 8 1 -0.000072776 -0.000000926 0.000017502 9 1 -0.000072703 0.000000926 0.000017448 10 1 -0.000123941 -0.000014926 -0.000049858 11 1 -0.000036723 0.000003665 0.000073228 12 1 -0.000124013 0.000014867 -0.000049730 13 1 -0.000036903 -0.000003629 0.000073215 14 1 -0.000280149 0.000012533 0.000135636 15 6 0.002096453 -0.000001134 -0.000959522 16 6 0.002096513 0.000001215 -0.000959515 17 6 0.001073714 0.000000013 0.000014068 18 1 0.000180335 -0.000000542 -0.000086210 19 1 0.000180366 0.000000546 -0.000086225 20 1 -0.000024887 0.000000014 -0.000039051 21 1 0.000102570 -0.000000013 0.000119891 22 8 0.002472510 0.000004402 -0.001040934 23 8 0.002472285 -0.000004242 -0.001040638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472510 RMS 0.000816444 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003411372 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.44190 # 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 -2.094634 -0.730762 -0.662500 2 6 0 -2.094532 0.730937 -0.662426 3 6 0 -1.503746 1.420213 0.325858 4 6 0 -0.826226 0.771197 1.495507 5 6 0 -0.826216 -0.771419 1.495362 6 6 0 -1.503900 -1.420220 0.325689 7 1 0 -1.481946 2.509103 0.334667 8 1 0 -2.591076 1.223359 -1.494883 9 1 0 -2.591284 -1.223031 -1.494983 10 1 0 0.222454 1.142499 1.532669 11 1 0 -1.306749 1.136674 2.427009 12 1 0 0.222474 -1.142722 1.532287 13 1 0 -1.306582 -1.137076 2.426873 14 1 0 -1.482252 -2.509114 0.334385 15 6 0 0.959674 0.672349 -1.225167 16 6 0 0.959654 -0.672198 -1.225261 17 6 0 2.428168 -0.000058 0.397886 18 1 0 0.472477 1.449795 -1.771935 19 1 0 0.472426 -1.449554 -1.772130 20 1 0 2.191860 -0.000131 1.468921 21 1 0 3.495293 -0.000053 0.137882 22 8 0 1.804738 1.165850 -0.214634 23 8 0 1.804710 -1.165864 -0.214801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461699 0.000000 3 C 2.439814 1.341952 0.000000 4 C 2.919201 2.503378 1.499445 0.000000 5 C 2.503378 2.919204 2.574886 1.542615 0.000000 6 C 1.341952 2.439815 2.840433 2.574884 1.499444 7 H 3.444772 2.128692 1.089144 2.190397 3.541047 8 H 2.181263 1.087207 2.129821 3.501654 4.004427 9 H 1.087207 2.181262 3.388944 4.004424 3.501654 10 H 3.700914 3.218113 2.124449 1.113093 2.182700 11 H 3.695016 3.214007 2.129328 1.110033 2.177085 12 H 3.218040 3.700795 3.317219 2.182707 1.113095 13 H 3.214084 3.695147 3.315549 2.177082 1.110031 14 H 2.128691 3.444772 3.929395 3.541047 2.190396 15 C 3.407948 3.106169 3.005565 3.255961 3.560217 16 C 3.106252 3.407877 3.585038 3.560244 3.255913 17 C 4.702561 4.702493 4.181185 3.520041 3.520010 18 H 3.546227 2.887438 2.882198 3.580964 4.158800 19 H 2.887514 3.546161 4.067231 4.158808 3.580899 20 H 4.842603 4.842547 4.120859 3.115204 3.115184 21 H 5.694017 5.693943 5.200277 4.594943 4.594910 22 O 4.359222 3.948921 3.361978 3.162642 3.687684 23 O 3.949004 4.359165 4.233909 3.687707 3.162596 6 7 8 9 10 6 C 0.000000 7 H 3.929395 0.000000 8 H 3.388945 2.496109 0.000000 9 H 2.129820 4.301985 2.446390 0.000000 10 H 3.317322 2.491545 4.133832 4.762303 0.000000 11 H 3.315437 2.508416 4.127742 4.753973 1.771536 12 H 2.124441 4.204184 4.762159 4.133769 2.285221 13 H 2.129337 4.207457 4.754130 4.127808 2.886869 14 H 1.089144 5.018217 4.301984 2.496107 4.204305 15 C 3.585136 3.430490 3.603358 4.034176 2.893129 16 C 3.005675 4.302960 4.034045 3.603516 3.382716 17 C 4.181296 4.646383 5.502012 5.502138 2.730997 18 H 4.067318 3.062625 3.084378 4.075209 3.328265 19 H 2.882286 4.891741 4.075092 3.084549 4.207484 20 H 4.120956 4.591257 5.758259 5.758358 2.277768 21 H 5.200393 5.577410 6.419233 6.419373 3.736620 22 O 4.234005 3.592820 4.578813 5.164403 2.357379 23 O 3.362102 4.960787 5.164294 4.578963 3.299352 11 12 13 14 15 11 H 0.000000 12 H 2.886988 0.000000 13 H 2.273750 1.771533 0.000000 14 H 4.207333 2.491603 2.508357 0.000000 15 C 4.323271 3.382529 4.663404 4.303129 0.000000 16 C 4.663441 2.892905 4.323196 3.430694 1.344548 17 C 4.399899 2.730867 4.399768 4.646588 2.289739 18 H 4.571085 4.207318 5.242798 4.891882 1.068053 19 H 5.242787 3.328031 4.571011 3.062816 2.244783 20 H 3.801385 2.277721 3.801239 4.591434 3.037865 21 H 5.439841 3.736496 5.439697 5.577630 2.956246 22 O 4.081725 3.299211 4.686293 4.960956 1.406717 23 O 4.686366 2.357185 4.081594 3.593055 2.261405 16 17 18 19 20 16 C 0.000000 17 C 2.289741 0.000000 18 H 2.244783 3.261123 0.000000 19 H 1.068053 3.261125 2.899348 0.000000 20 H 3.037865 1.096794 3.944833 3.944831 0.000000 21 H 2.956249 1.098343 3.858352 3.858358 1.862955 22 O 2.261406 1.457116 2.068993 3.322828 2.084162 23 O 1.406718 1.457117 3.322828 2.068994 2.084163 21 22 23 21 H 0.000000 22 O 2.083644 0.000000 23 O 2.083644 2.331714 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614938 0.9220223 0.8847037 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6106717347 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000452 0.000000 0.000234 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.548400264843E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=5.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.65D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.92D-06 Max=2.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.59D-07 Max=4.82D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.23D-08 Max=8.60D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.70D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.61D-09 Max=2.76D-08 NDo= 72 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 -0.001103733 -0.000008285 0.000351895 2 6 -0.001103960 0.000008217 0.000352108 3 6 -0.001914742 0.000011765 0.000795778 4 6 -0.001330600 0.000005521 0.000452953 5 6 -0.001331093 -0.000005589 0.000453110 6 6 -0.001914594 -0.000011815 0.000795598 7 1 -0.000229671 -0.000009685 0.000106460 8 1 -0.000078354 -0.000000720 0.000020792 9 1 -0.000078296 0.000000720 0.000020750 10 1 -0.000112828 -0.000011973 -0.000033178 11 1 -0.000046221 0.000002944 0.000059528 12 1 -0.000112882 0.000011926 -0.000033079 13 1 -0.000046360 -0.000002919 0.000059519 14 1 -0.000229624 0.000009677 0.000106431 15 6 0.001833026 -0.000000559 -0.000781531 16 6 0.001833053 0.000000619 -0.000781501 17 6 0.001019945 0.000000014 -0.000011008 18 1 0.000156954 -0.000000398 -0.000069823 19 1 0.000156975 0.000000400 -0.000069832 20 1 -0.000014058 0.000000013 -0.000038666 21 1 0.000093641 -0.000000012 0.000102833 22 8 0.002276813 0.000004771 -0.000929701 23 8 0.002276607 -0.000004632 -0.000929436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276813 RMS 0.000728052 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003175405 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 6.69957 # 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 -2.102246 -0.730773 -0.660147 2 6 0 -2.102147 0.730948 -0.660073 3 6 0 -1.516028 1.420270 0.330851 4 6 0 -0.834998 0.771198 1.498373 5 6 0 -0.834991 -0.771420 1.498228 6 6 0 -1.516181 -1.420278 0.330681 7 1 0 -1.499072 2.509207 0.342451 8 1 0 -2.597776 1.223326 -1.493121 9 1 0 -2.597980 -1.222998 -1.493223 10 1 0 0.214242 1.141719 1.530348 11 1 0 -1.311078 1.137019 2.431912 12 1 0 0.214257 -1.141945 1.529972 13 1 0 -1.310920 -1.137418 2.431774 14 1 0 -1.499374 -2.509218 0.342167 15 6 0 0.971561 0.672338 -1.230049 16 6 0 0.971541 -0.672187 -1.230142 17 6 0 2.435053 -0.000058 0.397721 18 1 0 0.484378 1.449727 -1.776932 19 1 0 0.484329 -1.449485 -1.777128 20 1 0 2.190933 -0.000130 1.467056 21 1 0 3.503977 -0.000054 0.145424 22 8 0 1.816044 1.165902 -0.219200 23 8 0 1.816015 -1.165915 -0.219366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461721 0.000000 3 C 2.439819 1.341875 0.000000 4 C 2.919082 2.503232 1.499402 0.000000 5 C 2.503232 2.919085 2.574896 1.542618 0.000000 6 C 1.341875 2.439820 2.840548 2.574894 1.499401 7 H 3.444778 2.128605 1.089131 2.190395 3.541093 8 H 2.181261 1.087223 2.129751 3.501548 4.004322 9 H 1.087223 2.181261 3.388914 4.004319 3.501548 10 H 3.697380 3.214395 2.123728 1.113200 2.182206 11 H 3.698030 3.217305 2.129952 1.109943 2.177283 12 H 3.214323 3.697263 3.316131 2.182212 1.113202 13 H 3.217379 3.698154 3.316280 2.177281 1.109941 14 H 2.128604 3.444778 3.929540 3.541093 2.190394 15 C 3.426631 3.126657 3.030497 3.273792 3.576530 16 C 3.126739 3.426561 3.605978 3.576554 3.273746 17 C 4.715942 4.715875 4.199148 3.535463 3.535435 18 H 3.562642 2.907599 2.906070 3.595661 4.171439 19 H 2.907674 3.562578 4.084177 4.171446 3.595600 20 H 4.846671 4.846616 4.129172 3.122849 3.122832 21 H 5.710748 5.710675 5.220360 4.609990 4.609960 22 O 4.375478 3.966834 3.386733 3.183375 3.705505 23 O 3.966914 4.375420 4.253658 3.705523 3.183330 6 7 8 9 10 6 C 0.000000 7 H 3.929540 0.000000 8 H 3.388915 2.495989 0.000000 9 H 2.129750 4.301937 2.446325 0.000000 10 H 3.316232 2.493305 4.129827 4.758410 0.000000 11 H 3.316173 2.506809 4.131455 4.757361 1.771848 12 H 2.123720 4.204357 4.758270 4.129765 2.283664 13 H 2.129961 4.206964 4.757510 4.131519 2.886721 14 H 1.089131 5.018426 4.301936 2.495988 4.204474 15 C 3.606075 3.457003 3.621183 4.050085 2.900627 16 C 3.030606 4.324147 4.049957 3.621338 3.388814 17 C 4.199258 4.666562 5.513739 5.513862 2.741987 18 H 4.084262 3.090042 3.103463 4.089607 3.332558 19 H 2.906158 4.908945 4.089493 3.103632 4.210307 20 H 4.129269 4.601918 5.761183 5.761280 2.283666 21 H 5.220474 5.600510 6.435284 6.435421 3.747534 22 O 4.253753 3.620762 4.594342 5.178184 2.372187 23 O 3.386855 4.981161 5.178077 4.594489 3.309433 11 12 13 14 15 11 H 0.000000 12 H 2.886836 0.000000 13 H 2.274436 1.771845 0.000000 14 H 4.206844 2.493361 2.506753 0.000000 15 C 4.340084 3.388635 4.679090 4.324313 0.000000 16 C 4.679126 2.900411 4.340011 3.457205 1.344525 17 C 4.411844 2.741866 4.411720 4.666764 2.289882 18 H 4.586482 4.210147 5.256388 4.909083 1.068064 19 H 5.256378 3.332331 4.586410 3.090230 2.244733 20 H 3.806329 2.283626 3.806190 4.602094 3.035367 21 H 5.450296 3.747419 5.450159 5.600727 2.959251 22 O 4.099771 3.309302 4.702217 4.981329 1.406617 23 O 4.702286 2.372000 4.099644 3.620993 2.261362 16 17 18 19 20 16 C 0.000000 17 C 2.289883 0.000000 18 H 2.244732 3.261306 0.000000 19 H 1.068064 3.261308 2.899212 0.000000 20 H 3.035368 1.096846 3.941810 3.941809 0.000000 21 H 2.959253 1.098296 3.862032 3.862037 1.863007 22 O 2.261362 1.457129 2.068917 3.322778 2.084138 23 O 1.406618 1.457130 3.322777 2.068918 2.084139 21 22 23 21 H 0.000000 22 O 2.083632 0.000000 23 O 2.083631 2.331817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7595450 0.9134181 0.8772435 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0634605875 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000466 0.000000 0.000231 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.552626413655E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.61D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.89D-06 Max=2.31D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.49D-07 Max=4.72D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.04D-08 Max=8.48D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.67D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.73D-08 NDo= 72 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 -0.001082887 -0.000004885 0.000338937 2 6 -0.001083062 0.000004840 0.000339100 3 6 -0.001642772 0.000007991 0.000644290 4 6 -0.001195429 0.000004186 0.000378610 5 6 -0.001195791 -0.000004250 0.000378720 6 6 -0.001642651 -0.000008036 0.000644140 7 1 -0.000187746 -0.000006947 0.000082555 8 1 -0.000082216 -0.000000549 0.000023013 9 1 -0.000082172 0.000000550 0.000022982 10 1 -0.000101549 -0.000009428 -0.000021433 11 1 -0.000051009 0.000002287 0.000047885 12 1 -0.000101589 0.000009393 -0.000021359 13 1 -0.000051112 -0.000002271 0.000047877 14 1 -0.000187711 0.000006941 0.000082530 15 6 0.001599735 -0.000000122 -0.000628346 16 6 0.001599747 0.000000164 -0.000628314 17 6 0.000970155 0.000000016 -0.000033792 18 1 0.000136039 -0.000000273 -0.000055493 19 1 0.000136051 0.000000274 -0.000055496 20 1 -0.000002960 0.000000012 -0.000037143 21 1 0.000085960 -0.000000011 0.000085720 22 8 0.002081579 0.000004292 -0.000817614 23 8 0.002081389 -0.000004173 -0.000817369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081579 RMS 0.000648188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002978865 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 6.95725 # 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 -2.110623 -0.730781 -0.657587 2 6 0 -2.110524 0.730955 -0.657512 3 6 0 -1.527942 1.420311 0.335383 4 6 0 -0.843849 0.771200 1.501043 5 6 0 -0.843845 -0.771423 1.500899 6 6 0 -1.528094 -1.420319 0.335212 7 1 0 -1.514896 2.509264 0.349222 8 1 0 -2.605599 1.223297 -1.490932 9 1 0 -2.605799 -1.222969 -1.491038 10 1 0 0.205859 1.141001 1.528597 11 1 0 -1.316150 1.137307 2.436305 12 1 0 0.205870 -1.141230 1.528227 13 1 0 -1.315999 -1.137705 2.436165 14 1 0 -1.515195 -2.509275 0.348936 15 6 0 0.983263 0.672329 -1.234444 16 6 0 0.983243 -0.672178 -1.234538 17 6 0 2.442450 -0.000057 0.397367 18 1 0 0.495999 1.449667 -1.781348 19 1 0 0.495950 -1.449425 -1.781544 20 1 0 2.190925 -0.000129 1.465033 21 1 0 3.513025 -0.000054 0.152389 22 8 0 1.827674 1.165954 -0.223702 23 8 0 1.827645 -1.165966 -0.223867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461736 0.000000 3 C 2.439816 1.341810 0.000000 4 C 2.918963 2.503087 1.499364 0.000000 5 C 2.503087 2.918965 2.574901 1.542623 0.000000 6 C 1.341810 2.439817 2.840629 2.574899 1.499363 7 H 3.444771 2.128537 1.089119 2.190403 3.541127 8 H 2.181258 1.087239 2.129691 3.501438 4.004215 9 H 1.087239 2.181257 3.388882 4.004214 3.501438 10 H 3.694463 3.211362 2.123167 1.113284 2.181745 11 H 3.700420 3.219915 2.130451 1.109873 2.177454 12 H 3.211291 3.694349 3.315188 2.181751 1.113286 13 H 3.219987 3.700540 3.316874 2.177452 1.109871 14 H 2.128536 3.444771 3.929630 3.541126 2.190402 15 C 3.445811 3.147667 3.054502 3.291050 3.592332 16 C 3.147747 3.445742 3.626184 3.592354 3.291005 17 C 4.730472 4.730405 4.217262 3.551437 3.551411 18 H 3.579338 2.928057 2.928779 3.609654 4.183487 19 H 2.928131 3.579276 4.100354 4.183494 3.609595 20 H 4.852080 4.852025 4.138083 3.131469 3.131455 21 H 5.728477 5.728405 5.240446 4.625588 4.625560 22 O 4.392726 3.985828 3.411368 3.204312 3.723532 23 O 3.985907 4.392668 4.273353 3.723547 3.204269 6 7 8 9 10 6 C 0.000000 7 H 3.929630 0.000000 8 H 3.388882 2.495899 0.000000 9 H 2.129691 4.301882 2.446266 0.000000 10 H 3.315286 2.494808 4.126576 4.755205 0.000000 11 H 3.316770 2.505530 4.134400 4.760055 1.772134 12 H 2.123159 4.204425 4.755067 4.126515 2.282231 13 H 2.130460 4.206575 4.760198 4.134462 2.886561 14 H 1.089119 5.018539 4.301882 2.495897 4.204539 15 C 3.626280 3.481828 3.639956 4.066862 2.908334 16 C 3.054610 4.344027 4.066737 3.640108 3.395123 17 C 4.217372 4.686107 5.526759 5.526881 2.753913 18 H 4.100438 3.115409 3.123378 4.104682 3.336944 19 H 2.928866 4.924925 4.104571 3.123544 4.213253 20 H 4.138180 4.612504 5.765513 5.765610 2.290569 21 H 5.240559 5.622759 6.452492 6.452626 3.759429 22 O 4.273449 3.647671 4.611190 5.193147 2.387773 23 O 3.411487 5.000832 5.193041 4.611333 3.320153 11 12 13 14 15 11 H 0.000000 12 H 2.886673 0.000000 13 H 2.275012 1.772132 0.000000 14 H 4.206458 2.494863 2.505476 0.000000 15 C 4.356364 3.394950 4.694274 4.344191 0.000000 16 C 4.694308 2.908124 4.356293 3.482027 1.344508 17 C 4.424697 2.753799 4.424577 4.686307 2.290009 18 H 4.601092 4.213099 5.269274 4.925061 1.068075 19 H 5.269264 3.336722 4.601022 3.115595 2.244690 20 H 3.812703 2.290534 3.812571 4.612680 3.032791 21 H 5.461758 3.759320 5.461626 5.622973 2.962280 22 O 4.118263 3.320030 4.718519 5.001000 1.406518 23 O 4.718583 2.387592 4.118138 3.647898 2.261322 16 17 18 19 20 16 C 0.000000 17 C 2.290010 0.000000 18 H 2.244690 3.261468 0.000000 19 H 1.068075 3.261470 2.899092 0.000000 20 H 3.032792 1.096893 3.938740 3.938739 0.000000 21 H 2.962282 1.098247 3.865680 3.865684 1.863058 22 O 2.261323 1.457140 2.068844 3.322735 2.084113 23 O 1.406519 1.457141 3.322734 2.068845 2.084114 21 22 23 21 H 0.000000 22 O 2.083609 0.000000 23 O 2.083609 2.331920 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7579826 0.9048211 0.8696785 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5170107948 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000475 0.000000 0.000224 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.556369401082E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.57D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.13D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.86D-06 Max=2.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.41D-07 Max=4.62D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.86D-08 Max=8.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.64D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.70D-08 NDo= 72 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 -0.001051801 -0.000002375 0.000321012 2 6 -0.001051927 0.000002347 0.000321136 3 6 -0.001411737 0.000005908 0.000517504 4 6 -0.001062727 0.000003146 0.000307241 5 6 -0.001062977 -0.000003206 0.000307306 6 6 -0.001411642 -0.000005944 0.000517383 7 1 -0.000153621 -0.000004644 0.000063368 8 1 -0.000084382 -0.000000413 0.000024320 9 1 -0.000084350 0.000000415 0.000024297 10 1 -0.000090452 -0.000007310 -0.000013977 11 1 -0.000051860 0.000001716 0.000037997 12 1 -0.000090480 0.000007285 -0.000013927 13 1 -0.000051930 -0.000001708 0.000037990 14 1 -0.000153594 0.000004637 0.000063349 15 6 0.001393219 0.000000210 -0.000496632 16 6 0.001393213 -0.000000183 -0.000496588 17 6 0.000923838 0.000000018 -0.000054167 18 1 0.000117403 -0.000000173 -0.000043024 19 1 0.000117410 0.000000173 -0.000043023 20 1 0.000007909 0.000000011 -0.000034590 21 1 0.000079560 -0.000000009 0.000069019 22 8 0.001890553 0.000003428 -0.000708109 23 8 0.001890378 -0.000003329 -0.000707886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890553 RMS 0.000576219 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002807555 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.21493 # 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 -2.119755 -0.730786 -0.654851 2 6 0 -2.119657 0.730960 -0.654774 3 6 0 -1.539529 1.420341 0.339463 4 6 0 -0.852688 0.771203 1.503449 5 6 0 -0.852686 -0.771426 1.503305 6 6 0 -1.539681 -1.420349 0.339291 7 1 0 -1.529562 2.509294 0.355055 8 1 0 -2.614557 1.223271 -1.488337 9 1 0 -2.614755 -1.222943 -1.488445 10 1 0 0.197411 1.140346 1.527201 11 1 0 -1.321736 1.137543 2.440193 12 1 0 0.197418 -1.140576 1.526834 13 1 0 -1.321592 -1.137940 2.440051 14 1 0 -1.529859 -2.509305 0.354767 15 6 0 0.994761 0.672323 -1.238325 16 6 0 0.994741 -0.672171 -1.238418 17 6 0 2.450410 -0.000057 0.396799 18 1 0 0.507295 1.449614 -1.785136 19 1 0 0.507247 -1.449373 -1.785332 20 1 0 2.192056 -0.000128 1.462876 21 1 0 3.522458 -0.000055 0.158579 22 8 0 1.839569 1.166003 -0.228074 23 8 0 1.839538 -1.166014 -0.228237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461746 0.000000 3 C 2.439809 1.341753 0.000000 4 C 2.918850 2.502949 1.499332 0.000000 5 C 2.502949 2.918851 2.574904 1.542629 0.000000 6 C 1.341753 2.439810 2.840691 2.574902 1.499331 7 H 3.444757 2.128482 1.089110 2.190417 3.541153 8 H 2.181254 1.087255 2.129642 3.501333 4.004115 9 H 1.087255 2.181254 3.388851 4.004113 3.501332 10 H 3.692118 3.208959 2.122753 1.113346 2.181318 11 H 3.702267 3.221926 2.130839 1.109820 2.177598 12 H 3.208889 3.692005 3.314383 2.181323 1.113348 13 H 3.221996 3.702383 3.317344 2.177595 1.109819 14 H 2.128482 3.444757 3.929688 3.541152 2.190417 15 C 3.465453 3.169159 3.077592 3.307593 3.607493 16 C 3.169238 3.465385 3.645661 3.607514 3.307549 17 C 4.746192 4.746126 4.235615 3.567909 3.567885 18 H 3.596259 2.948739 2.950299 3.622788 4.194808 19 H 2.948813 3.596198 4.115739 4.194814 3.622729 20 H 4.859048 4.858993 4.147833 3.141189 3.141177 21 H 5.747191 5.747121 5.260605 4.641705 4.641679 22 O 4.410917 4.005847 3.435854 3.225258 3.741596 23 O 4.005924 4.410859 4.292973 3.741608 3.225214 6 7 8 9 10 6 C 0.000000 7 H 3.929688 0.000000 8 H 3.388851 2.495829 0.000000 9 H 2.129641 4.301828 2.446215 0.000000 10 H 3.314480 2.496072 4.124016 4.752634 0.000000 11 H 3.317243 2.504534 4.136675 4.762141 1.772391 12 H 2.122745 4.204412 4.752498 4.123956 2.280922 13 H 2.130848 4.206278 4.762281 4.136735 2.886391 14 H 1.089110 5.018598 4.301828 2.495828 4.204523 15 C 3.645757 3.505072 3.659676 4.084507 2.915981 16 C 3.077698 4.362680 4.084384 3.659825 3.401412 17 C 4.235724 4.705184 5.541134 5.541254 2.766646 18 H 4.115822 3.138809 3.144087 4.120411 3.341145 19 H 2.950387 4.939726 4.120303 3.144250 4.216102 20 H 4.147932 4.623300 5.771473 5.771569 2.298571 21 H 5.260717 5.644320 6.470844 6.470976 3.772212 22 O 4.293070 3.673624 4.629339 5.209280 2.403816 23 O 3.435971 5.019856 5.209175 4.629481 3.331282 11 12 13 14 15 11 H 0.000000 12 H 2.886500 0.000000 13 H 2.275483 1.772390 0.000000 14 H 4.206164 2.496126 2.504481 0.000000 15 C 4.371966 3.401245 4.708821 4.362844 0.000000 16 C 4.708855 2.915775 4.371896 3.505268 1.344494 17 C 4.438320 2.766538 4.438204 4.705383 2.290118 18 H 4.614776 4.215953 5.281333 4.939861 1.068086 19 H 5.281324 3.340927 4.614706 3.138994 2.244656 20 H 3.820495 2.298542 3.820368 4.623476 3.030214 21 H 5.474132 3.772108 5.474004 5.644531 2.965247 22 O 4.136945 3.331166 4.734975 5.020023 1.406424 23 O 4.735035 2.403639 4.136822 3.673848 2.261285 16 17 18 19 20 16 C 0.000000 17 C 2.290119 0.000000 18 H 2.244656 3.261608 0.000000 19 H 1.068086 3.261609 2.898988 0.000000 20 H 3.030214 1.096935 3.935703 3.935702 0.000000 21 H 2.965248 1.098197 3.869210 3.869213 1.863105 22 O 2.261286 1.457151 2.068776 3.322698 2.084087 23 O 1.406425 1.457152 3.322698 2.068777 2.084088 21 22 23 21 H 0.000000 22 O 2.083581 0.000000 23 O 2.083580 2.332017 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568282 0.8962570 0.8620304 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9731844271 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000478 0.000000 0.000212 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.559683622039E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.53D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.84D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.33D-07 Max=4.52D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.68D-08 Max=8.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 10 RMS=1.62D-08 Max=1.55D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.67D-08 NDo= 72 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 -0.001011831 -0.000000711 0.000299614 2 6 -0.001011918 0.000000695 0.000299703 3 6 -0.001217227 0.000004692 0.000412450 4 6 -0.000934777 0.000002395 0.000239744 5 6 -0.000934933 -0.000002451 0.000239771 6 6 -0.001217159 -0.000004723 0.000412354 7 1 -0.000126311 -0.000002900 0.000048246 8 1 -0.000084979 -0.000000317 0.000024886 9 1 -0.000084958 0.000000319 0.000024870 10 1 -0.000079786 -0.000005607 -0.000010063 11 1 -0.000049611 0.000001228 0.000029616 12 1 -0.000079804 0.000005591 -0.000010032 13 1 -0.000049655 -0.000001226 0.000029610 14 1 -0.000126292 0.000002895 0.000048231 15 6 0.001210421 0.000000473 -0.000383428 16 6 0.001210404 -0.000000458 -0.000383379 17 6 0.000880393 0.000000018 -0.000071965 18 1 0.000100848 -0.000000102 -0.000032212 19 1 0.000100850 0.000000101 -0.000032207 20 1 0.000018107 0.000000011 -0.000031203 21 1 0.000074354 -0.000000007 0.000053167 22 8 0.001707013 0.000002503 -0.000603990 23 8 0.001706852 -0.000002420 -0.000603784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707013 RMS 0.000511585 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002625549 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.47260 # 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 -2.129624 -0.730789 -0.651969 2 6 0 -2.129527 0.730963 -0.651892 3 6 0 -1.550845 1.420366 0.343107 4 6 0 -0.861422 0.771206 1.505518 5 6 0 -0.861421 -0.771430 1.505375 6 6 0 -1.550996 -1.420374 0.342934 7 1 0 -1.543247 2.509309 0.360042 8 1 0 -2.624651 1.223249 -1.485358 9 1 0 -2.624847 -1.222921 -1.485468 10 1 0 0.189004 1.139752 1.525917 11 1 0 -1.327590 1.137732 2.443583 12 1 0 0.189010 -1.139983 1.525553 13 1 0 -1.327449 -1.138129 2.443440 14 1 0 -1.543542 -2.509320 0.359752 15 6 0 1.006026 0.672318 -1.241658 16 6 0 1.006006 -0.672166 -1.241751 17 6 0 2.458979 -0.000057 0.395996 18 1 0 0.518219 1.449570 -1.788244 19 1 0 0.518172 -1.449329 -1.788439 20 1 0 2.194535 -0.000127 1.460615 21 1 0 3.532300 -0.000056 0.163807 22 8 0 1.851670 1.166046 -0.232253 23 8 0 1.851638 -1.166058 -0.232415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461752 0.000000 3 C 2.439801 1.341704 0.000000 4 C 2.918746 2.502824 1.499304 0.000000 5 C 2.502823 2.918746 2.574906 1.542636 0.000000 6 C 1.341704 2.439801 2.840740 2.574905 1.499304 7 H 3.444741 2.128438 1.089101 2.190434 3.541175 8 H 2.181250 1.087271 2.129600 3.501236 4.004024 9 H 1.087271 2.181250 3.388823 4.004023 3.501236 10 H 3.690277 3.207109 2.122465 1.113390 2.180924 11 H 3.703657 3.223435 2.131133 1.109784 2.177716 12 H 3.207040 3.690165 3.313708 2.180929 1.113392 13 H 3.223503 3.703771 3.317710 2.177714 1.109782 14 H 2.128437 3.444741 3.929728 3.541174 2.190434 15 C 3.485505 3.191075 3.099782 3.323270 3.621872 16 C 3.191153 3.485438 3.664417 3.621892 3.323227 17 C 4.763137 4.763071 4.254302 3.584822 3.584800 18 H 3.613331 2.969554 2.970612 3.634894 4.205255 19 H 2.969628 3.613271 4.130311 4.205260 3.634836 20 H 4.867774 4.867719 4.158665 3.152117 3.152107 21 H 5.766875 5.766805 5.280920 4.658308 4.658284 22 O 4.429995 4.026826 3.460178 3.246016 3.759525 23 O 4.026901 4.429935 4.312505 3.759534 3.245972 6 7 8 9 10 6 C 0.000000 7 H 3.929728 0.000000 8 H 3.388824 2.495773 0.000000 9 H 2.129600 4.301779 2.446170 0.000000 10 H 3.313804 2.497127 4.122062 4.750622 0.000000 11 H 3.317611 2.503772 4.138389 4.763717 1.772617 12 H 2.122457 4.204338 4.750488 4.122003 2.279736 13 H 2.131141 4.206057 4.763853 4.138447 2.886212 14 H 1.089101 5.018629 4.301779 2.495772 4.204448 15 C 3.664513 3.526864 3.680317 4.103000 2.923267 16 C 3.099887 4.380207 4.102878 3.680465 3.407422 17 C 4.254411 4.723983 5.556911 5.557029 2.780049 18 H 4.130393 3.160351 3.165532 4.136755 3.344851 19 H 2.970698 4.953406 4.136649 3.165694 4.218607 20 H 4.158763 4.634602 5.779269 5.779365 2.307757 21 H 5.281031 5.665386 6.490321 6.490452 3.785781 22 O 4.312604 3.698733 4.648763 5.226558 2.419982 23 O 3.460292 5.038310 5.226453 4.648902 3.342580 11 12 13 14 15 11 H 0.000000 12 H 2.886320 0.000000 13 H 2.275861 1.772616 0.000000 14 H 4.205945 2.497180 2.503720 0.000000 15 C 4.386728 3.407258 4.722582 4.380369 0.000000 16 C 4.722615 2.923064 4.386658 3.527059 1.344484 17 C 4.452559 2.779944 4.452445 4.724181 2.290211 18 H 4.627377 4.218461 5.292431 4.953540 1.068098 19 H 5.292422 3.344635 4.627306 3.160534 2.244628 20 H 3.829662 2.307731 3.829538 4.634778 3.027707 21 H 5.487301 3.785681 5.487176 5.665596 2.968077 22 O 4.155550 3.342469 4.751353 5.038478 1.406336 23 O 4.751410 2.419806 4.155427 3.698955 2.261251 16 17 18 19 20 16 C 0.000000 17 C 2.290212 0.000000 18 H 2.244628 3.261728 0.000000 19 H 1.068097 3.261729 2.898899 0.000000 20 H 3.027708 1.096970 3.932777 3.932776 0.000000 21 H 2.968078 1.098149 3.872545 3.872548 1.863149 22 O 2.261252 1.457161 2.068715 3.322668 2.084063 23 O 1.406336 1.457161 3.322667 2.068716 2.084063 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083549 2.332104 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7561066 0.8877513 0.8543214 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4339539159 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000475 0.000000 0.000195 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.562618106808E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.82D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.26D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.51D-08 Max=7.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.59D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.51D-09 Max=2.64D-08 NDo= 72 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 -0.000964939 0.000000221 0.000276174 2 6 -0.000964988 -0.000000227 0.000276232 3 6 -0.001054364 0.000003827 0.000326038 4 6 -0.000813498 0.000001902 0.000176892 5 6 -0.000813577 -0.000001953 0.000176886 6 6 -0.001054320 -0.000003854 0.000325963 7 1 -0.000104738 -0.000001703 0.000036504 8 1 -0.000084225 -0.000000262 0.000024899 9 1 -0.000084213 0.000000264 0.000024889 10 1 -0.000069725 -0.000004288 -0.000008898 11 1 -0.000045112 0.000000821 0.000022524 12 1 -0.000069735 0.000004280 -0.000008885 13 1 -0.000045134 -0.000000825 0.000022517 14 1 -0.000104727 0.000001700 0.000036493 15 6 0.001048638 0.000000672 -0.000286169 16 6 0.001048614 -0.000000667 -0.000286118 17 6 0.000839143 0.000000020 -0.000086992 18 1 0.000086166 -0.000000062 -0.000022849 19 1 0.000086166 0.000000060 -0.000022843 20 1 0.000027280 0.000000010 -0.000027248 21 1 0.000070147 -0.000000006 0.000038545 22 8 0.001533644 0.000001712 -0.000507371 23 8 0.001533495 -0.000001642 -0.000507182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533644 RMS 0.000453791 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002396851 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 7.73028 # 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 -2.140204 -0.730791 -0.648977 2 6 0 -2.140107 0.730965 -0.648900 3 6 0 -1.561945 1.420386 0.346331 4 6 0 -0.869957 0.771209 1.507178 5 6 0 -0.869956 -0.771434 1.507034 6 6 0 -1.562096 -1.420395 0.346158 7 1 0 -1.556136 2.509318 0.364277 8 1 0 -2.635865 1.223229 -1.482022 9 1 0 -2.636060 -1.222901 -1.482132 10 1 0 0.180746 1.139215 1.524492 11 1 0 -1.333453 1.137880 2.446481 12 1 0 0.180750 -1.139447 1.524129 13 1 0 -1.333314 -1.138278 2.446336 14 1 0 -1.556430 -2.509329 0.363987 15 6 0 1.017027 0.672314 -1.244404 16 6 0 1.017006 -0.672163 -1.244496 17 6 0 2.468199 -0.000057 0.394939 18 1 0 0.528717 1.449533 -1.790612 19 1 0 0.528669 -1.449292 -1.790806 20 1 0 2.198544 -0.000125 1.458279 21 1 0 3.542577 -0.000057 0.167908 22 8 0 1.863925 1.166084 -0.236183 23 8 0 1.863892 -1.166094 -0.236343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461756 0.000000 3 C 2.439792 1.341662 0.000000 4 C 2.918653 2.502713 1.499281 0.000000 5 C 2.502712 2.918653 2.574909 1.542643 0.000000 6 C 1.341662 2.439793 2.840781 2.574908 1.499280 7 H 3.444724 2.128400 1.089095 2.190453 3.541196 8 H 2.181247 1.087287 2.129566 3.501152 4.003945 9 H 1.087287 2.181247 3.388800 4.003944 3.501152 10 H 3.688861 3.205723 2.122285 1.113420 2.180564 11 H 3.704678 3.224539 2.131348 1.109759 2.177813 12 H 3.205654 3.688749 3.313146 2.180569 1.113423 13 H 3.224606 3.704790 3.317990 2.177810 1.109758 14 H 2.128400 3.444724 3.929759 3.541195 2.190453 15 C 3.505901 3.213341 3.121081 3.337917 3.635317 16 C 3.213418 3.505833 3.682456 3.635335 3.337874 17 C 4.781329 4.781263 4.273416 3.602112 3.602091 18 H 3.630465 2.990396 2.989689 3.645796 4.214671 19 H 2.990468 3.630405 4.144042 4.214675 3.645737 20 H 4.878436 4.878380 4.170799 3.164340 3.164331 21 H 5.787509 5.787440 5.301475 4.675356 4.675332 22 O 4.449896 4.048696 3.484333 3.266397 3.777154 23 O 4.048770 4.449836 4.331945 3.777160 3.266351 6 7 8 9 10 6 C 0.000000 7 H 3.929759 0.000000 8 H 3.388801 2.495728 0.000000 9 H 2.129566 4.301734 2.446130 0.000000 10 H 3.313242 2.498007 4.120617 4.749082 0.000000 11 H 3.317891 2.503198 4.139649 4.764879 1.772812 12 H 2.122277 4.204225 4.748947 4.120557 2.278662 13 H 2.131356 4.205897 4.765014 4.139707 2.886026 14 H 1.089095 5.018647 4.301734 2.495727 4.204334 15 C 3.682552 3.547338 3.701836 4.122305 2.929872 16 C 3.121185 4.396706 4.122183 3.701983 3.412875 17 C 4.273525 4.742696 5.574126 5.574244 2.793971 18 H 4.144125 3.180142 3.187635 4.153658 3.347730 19 H 2.989774 4.966024 4.153552 3.187796 4.220501 20 H 4.170898 4.646694 5.789083 5.789179 2.318187 21 H 5.301586 5.686158 6.510902 6.511031 3.800022 22 O 4.332045 3.723123 4.669421 5.244950 2.435938 23 O 3.484446 5.056282 5.244844 4.669559 3.353800 11 12 13 14 15 11 H 0.000000 12 H 2.886133 0.000000 13 H 2.276158 1.772811 0.000000 14 H 4.205786 2.498060 2.503146 0.000000 15 C 4.400470 3.412713 4.735389 4.396869 0.000000 16 C 4.735422 2.929669 4.400399 3.547530 1.344477 17 C 4.467245 2.793868 4.467132 4.742894 2.290290 18 H 4.638723 4.220355 5.302419 4.966158 1.068110 19 H 5.302411 3.347513 4.638651 3.180323 2.244607 20 H 3.840131 2.318163 3.840009 4.646871 3.025335 21 H 5.501133 3.799924 5.501008 5.686367 2.970709 22 O 4.173812 3.353691 4.767424 5.056451 1.406255 23 O 4.767479 2.435762 4.173687 3.723342 2.261219 16 17 18 19 20 16 C 0.000000 17 C 2.290291 0.000000 18 H 2.244607 3.261829 0.000000 19 H 1.068109 3.261830 2.898825 0.000000 20 H 3.025336 1.096998 3.930028 3.930028 0.000000 21 H 2.970710 1.098104 3.875624 3.875626 1.863191 22 O 2.261220 1.457170 2.068664 3.322642 2.084038 23 O 1.406256 1.457171 3.322642 2.068665 2.084039 21 22 23 21 H 0.000000 22 O 2.083518 0.000000 23 O 2.083518 2.332178 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7558451 0.8793301 0.8465741 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9014238764 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000467 0.000000 0.000174 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.565217285113E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.46D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.08D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.80D-06 Max=2.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.20D-07 Max=4.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.34D-08 Max=7.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.62D-08 NDo= 72 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 -0.000913395 0.000000561 0.000251995 2 6 -0.000913408 -0.000000562 0.000252026 3 6 -0.000918150 0.000003018 0.000255238 4 6 -0.000700388 0.000001626 0.000119282 5 6 -0.000700395 -0.000001671 0.000119243 6 6 -0.000918138 -0.000003040 0.000255189 7 1 -0.000087811 -0.000000961 0.000027477 8 1 -0.000082382 -0.000000247 0.000024539 9 1 -0.000082385 0.000000248 0.000024538 10 1 -0.000060395 -0.000003303 -0.000009705 11 1 -0.000039156 0.000000490 0.000016515 12 1 -0.000060398 0.000003303 -0.000009710 13 1 -0.000039156 -0.000000500 0.000016509 14 1 -0.000087810 0.000000959 0.000027474 15 6 0.000905521 0.000000830 -0.000202650 16 6 0.000905496 -0.000000832 -0.000202604 17 6 0.000799402 0.000000019 -0.000099078 18 1 0.000073164 -0.000000057 -0.000014735 19 1 0.000073162 0.000000055 -0.000014729 20 1 0.000035171 0.000000009 -0.000023041 21 1 0.000066661 -0.000000006 0.000025454 22 8 0.001372461 0.000001120 -0.000419696 23 8 0.001372330 -0.000001060 -0.000419529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372461 RMS 0.000402388 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002111674 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 7.98795 # 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 -2.151462 -0.730792 -0.645907 2 6 0 -2.151365 0.730966 -0.645830 3 6 0 -1.572879 1.420405 0.349152 4 6 0 -0.878200 0.771212 1.508356 5 6 0 -0.878199 -0.771438 1.508212 6 6 0 -1.573030 -1.420414 0.348979 7 1 0 -1.568407 2.509324 0.367852 8 1 0 -2.648180 1.223212 -1.478353 9 1 0 -2.648375 -1.222883 -1.478464 10 1 0 0.172740 1.138729 1.522680 11 1 0 -1.339075 1.137994 2.448886 12 1 0 0.172745 -1.138960 1.522314 13 1 0 -1.338934 -1.138394 2.448741 14 1 0 -1.568701 -2.509336 0.367561 15 6 0 1.027719 0.672312 -1.246518 16 6 0 1.027698 -0.672160 -1.246609 17 6 0 2.478101 -0.000057 0.393617 18 1 0 0.538720 1.449502 -1.792175 19 1 0 0.538673 -1.449261 -1.792368 20 1 0 2.204233 -0.000124 1.455901 21 1 0 3.553308 -0.000058 0.170746 22 8 0 1.876283 1.166114 -0.239816 23 8 0 1.876249 -1.166124 -0.239974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439784 1.341626 0.000000 4 C 2.918572 2.502616 1.499261 0.000000 5 C 2.502615 2.918572 2.574912 1.542650 0.000000 6 C 1.341626 2.439785 2.840818 2.574911 1.499260 7 H 3.444708 2.128368 1.089089 2.190472 3.541215 8 H 2.181244 1.087303 2.129538 3.501081 4.003877 9 H 1.087303 2.181244 3.388782 4.003877 3.501080 10 H 3.687790 3.204711 2.122191 1.113440 2.180234 11 H 3.705413 3.225330 2.131503 1.109744 2.177890 12 H 3.204641 3.687677 3.312682 2.180238 1.113443 13 H 3.225398 3.705525 3.318200 2.177888 1.109743 14 H 2.128367 3.444708 3.929786 3.541214 2.190472 15 C 3.526559 3.235868 3.141483 3.351363 3.647666 16 C 3.235944 3.526491 3.699768 3.647684 3.351318 17 C 4.800775 4.800709 4.293033 3.619704 3.619682 18 H 3.647559 3.011140 3.007488 3.655303 4.222888 19 H 3.011212 3.647499 4.156891 4.222891 3.655243 20 H 4.891171 4.891115 4.184421 3.177909 3.177900 21 H 5.809070 5.809000 5.322343 4.692795 4.692770 22 O 4.470559 4.071382 3.508315 3.286218 3.794322 23 O 4.071456 4.470497 4.351286 3.794327 3.286170 6 7 8 9 10 6 C 0.000000 7 H 3.929786 0.000000 8 H 3.388783 2.495690 0.000000 9 H 2.129538 4.301696 2.446095 0.000000 10 H 3.312778 2.498750 4.119579 4.747922 0.000000 11 H 3.318102 2.502767 4.140559 4.765720 1.772976 12 H 2.122183 4.204089 4.747787 4.119518 2.277689 13 H 2.131511 4.205782 4.765856 4.140618 2.885834 14 H 1.089089 5.018660 4.301696 2.495689 4.204199 15 C 3.699865 3.566605 3.724173 4.142370 2.935470 16 C 3.141587 4.412265 4.142248 3.724320 3.417489 17 C 4.293142 4.761500 5.592800 5.592920 2.808256 18 H 4.156975 3.198269 3.210299 4.171047 3.349445 19 H 3.007572 4.977623 4.170941 3.210461 4.221510 20 H 4.184521 4.659828 5.801061 5.801159 2.329894 21 H 5.322454 5.706821 6.532562 6.532692 3.814813 22 O 4.351387 3.746914 4.691269 5.264417 2.451367 23 O 3.508426 5.073857 5.264310 4.691407 3.364704 11 12 13 14 15 11 H 0.000000 12 H 2.885942 0.000000 13 H 2.276388 1.772975 0.000000 14 H 4.205670 2.498803 2.502715 0.000000 15 C 4.413002 3.417325 4.747066 4.412428 0.000000 16 C 4.747100 2.935265 4.412928 3.566798 1.344471 17 C 4.482201 2.808153 4.482087 4.761698 2.290356 18 H 4.648629 4.221363 5.311135 4.977758 1.068122 19 H 5.311127 3.349225 4.648554 3.198449 2.244591 20 H 3.851800 2.329871 3.851678 4.660006 3.023148 21 H 5.515478 3.814713 5.515351 5.707030 2.973099 22 O 4.191472 3.364596 4.782961 5.074027 1.406183 23 O 4.783016 2.451187 4.191343 3.747132 2.261190 16 17 18 19 20 16 C 0.000000 17 C 2.290357 0.000000 18 H 2.244591 3.261917 0.000000 19 H 1.068122 3.261918 2.898763 0.000000 20 H 3.023149 1.097020 3.927511 3.927511 0.000000 21 H 2.973100 1.098062 3.878404 3.878406 1.863231 22 O 2.261190 1.457181 2.068623 3.322621 2.084015 23 O 1.406184 1.457181 3.322621 2.068624 2.084016 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332238 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7560730 0.8710205 0.8388127 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.3778703160 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000455 0.000000 0.000149 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=911121. 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) = -0.567521651083E-01 A.U. after 9 cycles NFock= 8 Conv=0.86D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.14D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.18D-08 Max=7.53D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.54D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=2.59D-08 NDo= 72 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 -0.000859504 0.000000449 0.000228223 2 6 -0.000859494 -0.000000446 0.000228233 3 6 -0.000803803 0.000002118 0.000197238 4 6 -0.000596468 0.000001524 0.000067292 5 6 -0.000596431 -0.000001571 0.000067228 6 6 -0.000803821 -0.000002137 0.000197216 7 1 -0.000074522 -0.000000554 0.000020574 8 1 -0.000079755 -0.000000275 0.000023989 9 1 -0.000079750 0.000000277 0.000023985 10 1 -0.000051889 -0.000002597 -0.000011781 11 1 -0.000032422 0.000000221 0.000011392 12 1 -0.000051890 0.000002600 -0.000011795 13 1 -0.000032411 -0.000000231 0.000011383 14 1 -0.000074517 0.000000554 0.000020568 15 6 0.000779082 0.000000941 -0.000131034 16 6 0.000779052 -0.000000946 -0.000130987 17 6 0.000760578 0.000000020 -0.000108162 18 1 0.000061682 -0.000000089 -0.000007708 19 1 0.000061680 0.000000087 -0.000007700 20 1 0.000041627 0.000000008 -0.000018916 21 1 0.000063580 -0.000000004 0.000014107 22 8 0.001224758 0.000000702 -0.000341752 23 8 0.001224637 -0.000000652 -0.000341594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224758 RMS 0.000356956 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001813160 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.24561 # 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 -2.163364 -0.730792 -0.642788 2 6 0 -2.163267 0.730966 -0.642710 3 6 0 -1.583685 1.420421 0.351580 4 6 0 -0.886058 0.771215 1.508983 5 6 0 -0.886056 -0.771441 1.508838 6 6 0 -1.583836 -1.420430 0.351406 7 1 0 -1.580207 2.509330 0.370843 8 1 0 -2.661571 1.223197 -1.474373 9 1 0 -2.661767 -1.222867 -1.474484 10 1 0 0.165090 1.138287 1.520248 11 1 0 -1.344220 1.138082 2.450796 12 1 0 0.165095 -1.138517 1.519879 13 1 0 -1.344076 -1.138484 2.450649 14 1 0 -1.580502 -2.509341 0.370551 15 6 0 1.038051 0.672309 -1.247952 16 6 0 1.038029 -0.672158 -1.248042 17 6 0 2.488701 -0.000056 0.392026 18 1 0 0.548154 1.449476 -1.792863 19 1 0 0.548106 -1.449236 -1.793056 20 1 0 2.211700 -0.000123 1.453514 21 1 0 3.564502 -0.000058 0.172225 22 8 0 1.888699 1.166137 -0.243110 23 8 0 1.888663 -1.166147 -0.243267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439777 1.341595 0.000000 4 C 2.918502 2.502532 1.499244 0.000000 5 C 2.502531 2.918502 2.574916 1.542657 0.000000 6 C 1.341595 2.439778 2.840851 2.574915 1.499243 7 H 3.444693 2.128339 1.089085 2.190490 3.541234 8 H 2.181242 1.087318 2.129517 3.501021 4.003821 9 H 1.087318 2.181242 3.388768 4.003821 3.501020 10 H 3.686988 3.203989 2.122168 1.113454 2.179931 11 H 3.705934 3.225889 2.131611 1.109736 2.177953 12 H 3.203918 3.686873 3.312298 2.179936 1.113456 13 H 3.225957 3.706048 3.318358 2.177950 1.109735 14 H 2.128338 3.444693 3.929810 3.541233 2.190490 15 C 3.547390 3.258557 3.160960 3.363431 3.658755 16 C 3.258633 3.547321 3.716324 3.658774 3.363383 17 C 4.821465 4.821398 4.313202 3.637506 3.637483 18 H 3.664502 3.031652 3.023941 3.663221 4.229735 19 H 3.031724 3.664440 4.168804 4.229739 3.663158 20 H 4.906073 4.906015 4.199661 3.192827 3.192818 21 H 5.831524 5.831454 5.343572 4.710549 4.710524 22 O 4.491915 4.094812 3.532105 3.305309 3.810879 23 O 4.094884 4.491852 4.370512 3.810883 3.305258 6 7 8 9 10 6 C 0.000000 7 H 3.929810 0.000000 8 H 3.388768 2.495658 0.000000 9 H 2.129517 4.301662 2.446064 0.000000 10 H 3.312396 2.499390 4.118856 4.747061 0.000000 11 H 3.318258 2.502442 4.141209 4.766323 1.773114 12 H 2.122160 4.203945 4.746924 4.118795 2.276805 13 H 2.131619 4.205698 4.766459 4.141268 2.885640 14 H 1.089084 5.018671 4.301662 2.495657 4.204056 15 C 3.716422 3.584747 3.747258 4.163131 2.939749 16 C 3.161063 4.426942 4.163008 3.747406 3.420989 17 C 4.313312 4.780531 5.612940 5.613060 2.822743 18 H 4.168889 3.214784 3.233415 4.188840 3.349669 19 H 3.024024 4.988228 4.188733 3.233576 4.221369 20 H 4.199762 4.674194 5.815308 5.815407 2.342871 21 H 5.343683 5.727522 6.555275 6.555405 3.830013 22 O 4.370615 3.770201 4.714257 5.284918 2.465976 23 O 3.532215 5.091102 5.284810 4.714395 3.375071 11 12 13 14 15 11 H 0.000000 12 H 2.885748 0.000000 13 H 2.276566 1.773113 0.000000 14 H 4.205585 2.499444 2.502390 0.000000 15 C 4.424126 3.420823 4.757431 4.427106 0.000000 16 C 4.757466 2.939539 4.424048 3.584940 1.344467 17 C 4.497240 2.822639 4.497124 4.780730 2.290412 18 H 4.656897 4.221221 5.318409 4.988364 1.068136 19 H 5.318401 3.349445 4.656818 3.214964 2.244580 20 H 3.864537 2.342848 3.864413 4.674375 3.021181 21 H 5.530172 3.829912 5.530043 5.727731 2.975220 22 O 4.208287 3.374963 4.797755 5.091275 1.406120 23 O 4.797809 2.465792 4.208153 3.770418 2.261162 16 17 18 19 20 16 C 0.000000 17 C 2.290413 0.000000 18 H 2.244580 3.261994 0.000000 19 H 1.068136 3.261995 2.898712 0.000000 20 H 3.021181 1.097035 3.925262 3.925263 0.000000 21 H 2.975221 1.098026 3.880860 3.880862 1.863269 22 O 2.261163 1.457192 2.068593 3.322604 2.083993 23 O 1.406121 1.457192 3.322604 2.068593 2.083993 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332284 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7568212 0.8628521 0.8310640 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8657668346 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000438 0.000000 0.000121 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.569568235904E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.76D-06 Max=2.09D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.09D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.02D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=2.57D-08 NDo= 72 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 -0.000805225 0.000000014 0.000205732 2 6 -0.000805186 -0.000000006 0.000205723 3 6 -0.000707209 0.000001053 0.000149661 4 6 -0.000502352 0.000001579 0.000021115 5 6 -0.000502278 -0.000001625 0.000021031 6 6 -0.000707233 -0.000001068 0.000149649 7 1 -0.000063978 -0.000000373 0.000015274 8 1 -0.000076562 -0.000000342 0.000023378 9 1 -0.000076570 0.000000345 0.000023381 10 1 -0.000044286 -0.000002113 -0.000014537 11 1 -0.000025464 -0.000000010 0.000006971 12 1 -0.000044282 0.000002124 -0.000014566 13 1 -0.000025436 -0.000000007 0.000006963 14 1 -0.000063986 0.000000372 0.000015274 15 6 0.000667676 0.000001023 -0.000069809 16 6 0.000667638 -0.000001033 -0.000069751 17 6 0.000722185 0.000000024 -0.000114274 18 1 0.000051587 -0.000000164 -0.000001618 19 1 0.000051582 0.000000161 -0.000001609 20 1 0.000046608 0.000000007 -0.000015185 21 1 0.000060589 -0.000000002 0.000004607 22 8 0.001091150 0.000000373 -0.000273782 23 8 0.001091030 -0.000000329 -0.000273628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091150 RMS 0.000317082 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001614366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 8.50327 # 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 -2.175870 -0.730792 -0.639644 2 6 0 -2.175773 0.730966 -0.639567 3 6 0 -1.594380 1.420436 0.353621 4 6 0 -0.893444 0.771218 1.508997 5 6 0 -0.893440 -0.771445 1.508850 6 6 0 -1.594531 -1.420445 0.353447 7 1 0 -1.591648 2.509335 0.373309 8 1 0 -2.676007 1.223184 -1.470099 9 1 0 -2.676205 -1.222853 -1.470208 10 1 0 0.157887 1.137884 1.517002 11 1 0 -1.348680 1.138149 2.452198 12 1 0 0.157895 -1.138112 1.516626 13 1 0 -1.348530 -1.138555 2.452051 14 1 0 -1.591945 -2.509347 0.373018 15 6 0 1.047965 0.672308 -1.248659 16 6 0 1.047943 -0.672156 -1.248749 17 6 0 2.499989 -0.000056 0.390172 18 1 0 0.556936 1.449454 -1.792610 19 1 0 0.556887 -1.449214 -1.792801 20 1 0 2.220985 -0.000122 1.451145 21 1 0 3.576151 -0.000059 0.172299 22 8 0 1.901126 1.166155 -0.246036 23 8 0 1.901089 -1.166164 -0.246191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439772 1.341569 0.000000 4 C 2.918443 2.502461 1.499229 0.000000 5 C 2.502460 2.918443 2.574920 1.542663 0.000000 6 C 1.341569 2.439772 2.840881 2.574919 1.499229 7 H 3.444678 2.128312 1.089081 2.190508 3.541252 8 H 2.181240 1.087334 2.129502 3.500973 4.003776 9 H 1.087334 2.181240 3.388757 4.003776 3.500972 10 H 3.686393 3.203488 2.122199 1.113465 2.179654 11 H 3.706302 3.226281 2.131685 1.109733 2.178003 12 H 3.203415 3.686275 3.311980 2.179659 1.113468 13 H 3.226351 3.706419 3.318476 2.178001 1.109732 14 H 2.128312 3.444679 3.929831 3.541251 2.190508 15 C 3.568291 3.281299 3.179463 3.373947 3.668424 16 C 3.281375 3.568221 3.732077 3.668443 3.373897 17 C 4.843362 4.843294 4.333935 3.655410 3.655386 18 H 3.681173 3.051791 3.038965 3.669361 4.235046 19 H 3.051863 3.681109 4.179709 4.235050 3.669294 20 H 4.923172 4.923113 4.216581 3.209047 3.209037 21 H 5.854825 5.854755 5.365173 4.728521 4.728494 22 O 4.513894 4.118903 3.555673 3.323513 3.826685 23 O 4.118975 4.513829 4.389598 3.826689 3.323457 6 7 8 9 10 6 C 0.000000 7 H 3.929831 0.000000 8 H 3.388758 2.495630 0.000000 9 H 2.129501 4.301633 2.446037 0.000000 10 H 3.312081 2.499957 4.118373 4.746428 0.000000 11 H 3.318374 2.502192 4.141671 4.766752 1.773228 12 H 2.122191 4.203801 4.746287 4.118310 2.275996 13 H 2.131694 4.205636 4.766892 4.141732 2.885444 14 H 1.089081 5.018682 4.301633 2.495629 4.203915 15 C 3.732177 3.601806 3.771004 4.184514 2.942428 16 C 3.179566 4.440766 4.184389 3.771152 3.423130 17 C 4.334046 4.799877 5.634523 5.634645 2.837269 18 H 4.179796 3.229701 3.256859 4.206943 3.348110 19 H 3.039047 4.997834 4.206834 3.257021 4.219842 20 H 4.216685 4.689912 5.831867 5.831967 2.357068 21 H 5.365284 5.748358 6.579002 6.579135 3.845474 22 O 4.389704 3.793046 4.738325 5.306403 2.479513 23 O 3.555782 5.108061 5.306292 4.738465 3.384706 11 12 13 14 15 11 H 0.000000 12 H 2.885555 0.000000 13 H 2.276704 1.773228 0.000000 14 H 4.205520 2.500013 2.502139 0.000000 15 C 4.433652 3.422959 4.766306 4.440933 0.000000 16 C 4.766342 2.942210 4.433569 3.602000 1.344464 17 C 4.512174 2.837160 4.512053 4.800079 2.290461 18 H 4.663334 4.219689 5.324071 4.997973 1.068152 19 H 5.324064 3.347877 4.663249 3.229881 2.244572 20 H 3.878180 2.357043 3.878052 4.690097 3.019450 21 H 5.545036 3.845368 5.544901 5.748568 2.977066 22 O 4.224038 3.384594 4.811614 5.108237 1.406066 23 O 4.811669 2.479322 4.223896 3.793263 2.261137 16 17 18 19 20 16 C 0.000000 17 C 2.290462 0.000000 18 H 2.244572 3.262065 0.000000 19 H 1.068152 3.262066 2.898668 0.000000 20 H 3.019451 1.097045 3.923298 3.923299 0.000000 21 H 2.977067 1.097995 3.882990 3.882992 1.863309 22 O 2.261137 1.457204 2.068573 3.322591 2.083970 23 O 1.406067 1.457205 3.322591 2.068574 2.083971 21 22 23 21 H 0.000000 22 O 2.083451 0.000000 23 O 2.083451 2.332318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581186 0.8548567 0.8233577 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3677565078 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000418 0.000000 0.000090 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.571390849919E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.56D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.38D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=2.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.87D-08 Max=7.12D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.49D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.55D-08 NDo= 72 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 -0.000752153 -0.000000682 0.000185215 2 6 -0.000752090 0.000000690 0.000185188 3 6 -0.000624817 -0.000000206 0.000110446 4 6 -0.000418262 0.000001776 -0.000019239 5 6 -0.000418147 -0.000001824 -0.000019346 6 6 -0.000624873 0.000000192 0.000110453 7 1 -0.000055477 -0.000000335 0.000011170 8 1 -0.000073047 -0.000000454 0.000022839 9 1 -0.000073060 0.000000458 0.000022847 10 1 -0.000037643 -0.000001814 -0.000017507 11 1 -0.000018684 -0.000000217 0.000003086 12 1 -0.000037638 0.000001829 -0.000017546 13 1 -0.000018644 0.000000198 0.000003074 14 1 -0.000055489 0.000000335 0.000011174 15 6 0.000569945 0.000001070 -0.000017765 16 6 0.000569911 -0.000001082 -0.000017714 17 6 0.000683902 0.000000024 -0.000117584 18 1 0.000042775 -0.000000285 0.000003647 19 1 0.000042769 0.000000283 0.000003657 20 1 0.000050172 0.000000007 -0.000012089 21 1 0.000057424 -0.000000002 -0.000003056 22 8 0.000971619 0.000000034 -0.000215550 23 8 0.000971506 0.000000008 -0.000215400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971619 RMS 0.000282337 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001688652 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.76092 # 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 -2.188935 -0.730791 -0.636495 2 6 0 -2.188836 0.730966 -0.636418 3 6 0 -1.604964 1.420449 0.355275 4 6 0 -0.900277 0.771221 1.508345 5 6 0 -0.900271 -0.771448 1.508196 6 6 0 -1.605117 -1.420458 0.355101 7 1 0 -1.602797 2.509340 0.375291 8 1 0 -2.691449 1.223171 -1.465540 9 1 0 -2.691650 -1.222841 -1.465648 10 1 0 0.151217 1.137514 1.512784 11 1 0 -1.352284 1.138200 2.453080 12 1 0 0.151227 -1.137739 1.512399 13 1 0 -1.352125 -1.138611 2.452931 14 1 0 -1.603097 -2.509352 0.375001 15 6 0 1.057403 0.672306 -1.248601 16 6 0 1.057380 -0.672155 -1.248689 17 6 0 2.511932 -0.000056 0.388070 18 1 0 0.564987 1.449434 -1.791355 19 1 0 0.564937 -1.449196 -1.791544 20 1 0 2.232063 -0.000120 1.448822 21 1 0 3.588225 -0.000059 0.170972 22 8 0 1.913521 1.166166 -0.248573 23 8 0 1.913482 -1.166175 -0.248725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439767 1.341547 0.000000 4 C 2.918393 2.502401 1.499217 0.000000 5 C 2.502400 2.918393 2.574923 1.542669 0.000000 6 C 1.341547 2.439768 2.840907 2.574923 1.499216 7 H 3.444665 2.128288 1.089077 2.190526 3.541269 8 H 2.181240 1.087350 2.129492 3.500935 4.003739 9 H 1.087350 2.181239 3.388750 4.003739 3.500934 10 H 3.685957 3.203154 2.122275 1.113477 2.179400 11 H 3.706560 3.226555 2.131736 1.109733 2.178044 12 H 3.203079 3.685834 3.311717 2.179405 1.113479 13 H 3.226627 3.706681 3.318565 2.178042 1.109732 14 H 2.128288 3.444665 3.929851 3.541268 2.190526 15 C 3.589160 3.303979 3.196925 3.382757 3.676526 16 C 3.304056 3.589087 3.746968 3.676546 3.382702 17 C 4.866401 4.866332 4.355197 3.673289 3.673263 18 H 3.697455 3.071420 3.052466 3.673553 4.238671 19 H 3.071491 3.697389 4.189530 4.238675 3.673481 20 H 4.942434 4.942374 4.235166 3.226463 3.226451 21 H 5.878908 5.878836 5.387116 4.746588 4.746558 22 O 4.536417 4.143568 3.578970 3.340689 3.841616 23 O 4.143640 4.536349 4.408503 3.841619 3.340627 6 7 8 9 10 6 C 0.000000 7 H 3.929851 0.000000 8 H 3.388750 2.495606 0.000000 9 H 2.129492 4.301608 2.446012 0.000000 10 H 3.311821 2.500472 4.118070 4.745969 0.000000 11 H 3.318459 2.501997 4.142000 4.767058 1.773322 12 H 2.122266 4.203665 4.745822 4.118004 2.275253 13 H 2.131744 4.205588 4.767203 4.142063 2.885248 14 H 1.089077 5.018692 4.301608 2.495606 4.203784 15 C 3.747070 3.617787 3.795314 4.206434 2.943270 16 C 3.197029 4.453736 4.206305 3.795465 3.423707 17 C 4.355310 4.819567 5.657502 5.657627 2.851670 18 H 4.189619 3.242999 3.280507 4.225261 3.344523 19 H 3.052547 5.006421 4.225148 3.280671 4.216730 20 H 4.235272 4.707017 5.850719 5.850823 2.372388 21 H 5.387229 5.769363 6.603694 6.603829 3.861031 22 O 4.408612 3.815470 4.763403 5.328811 2.491769 23 O 3.579078 5.124746 5.328696 4.763544 3.393446 11 12 13 14 15 11 H 0.000000 12 H 2.885364 0.000000 13 H 2.276811 1.773321 0.000000 14 H 4.205467 2.500530 2.501941 0.000000 15 C 4.441406 3.423527 4.773529 4.453907 0.000000 16 C 4.773569 2.943041 4.441316 3.617984 1.344461 17 C 4.526815 2.851555 4.526687 4.819772 2.290506 18 H 4.667764 4.216569 5.327970 5.006563 1.068168 19 H 5.327962 3.344279 4.667672 3.243181 2.244566 20 H 3.892537 2.372361 3.892403 4.707206 3.017958 21 H 5.559881 3.860919 5.559739 5.769576 2.978644 22 O 4.238536 3.393329 4.824372 5.124927 1.406020 23 O 4.824430 2.491568 4.238384 3.815690 2.261113 16 17 18 19 20 16 C 0.000000 17 C 2.290507 0.000000 18 H 2.244566 3.262132 0.000000 19 H 1.068168 3.262133 2.898630 0.000000 20 H 3.017959 1.097051 3.921619 3.921619 0.000000 21 H 2.978645 1.097970 3.884807 3.884808 1.863351 22 O 2.261114 1.457218 2.068565 3.322583 2.083948 23 O 1.406021 1.457218 3.322583 2.068566 2.083949 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083443 2.332341 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7599902 0.8470673 0.8157261 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8865537919 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000395 0.000000 0.000058 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.573020138396E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.52D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.35D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.00D-07 Max=4.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.73D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.53D-08 NDo= 72 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 -0.000701342 -0.000001579 0.000167083 2 6 -0.000701254 0.000001586 0.000167040 3 6 -0.000553964 -0.000001673 0.000078036 4 6 -0.000344089 0.000002103 -0.000053912 5 6 -0.000343943 -0.000002156 -0.000054038 6 6 -0.000554046 0.000001659 0.000078066 7 1 -0.000048484 -0.000000388 0.000007956 8 1 -0.000069349 -0.000000610 0.000022450 9 1 -0.000069366 0.000000614 0.000022463 10 1 -0.000031982 -0.000001650 -0.000020369 11 1 -0.000012348 -0.000000420 -0.000000393 12 1 -0.000031979 0.000001669 -0.000020416 13 1 -0.000012297 0.000000400 -0.000000408 14 1 -0.000048501 0.000000389 0.000007964 15 6 0.000484791 0.000001092 0.000026018 16 6 0.000484756 -0.000001105 0.000026069 17 6 0.000645658 0.000000024 -0.000118430 18 1 0.000035176 -0.000000455 0.000008166 19 1 0.000035170 0.000000453 0.000008175 20 1 0.000052446 0.000000007 -0.000009786 21 1 0.000053917 -0.000000002 -0.000008978 22 8 0.000865569 -0.000000408 -0.000166450 23 8 0.000865462 0.000000450 -0.000166306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865569 RMS 0.000252264 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002208286 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.01856 # 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 -2.202507 -0.730791 -0.633353 2 6 0 -2.202406 0.730966 -0.633276 3 6 0 -1.615419 1.420460 0.356543 4 6 0 -0.906489 0.771223 1.506990 5 6 0 -0.906480 -0.771451 1.506838 6 6 0 -1.615574 -1.420470 0.356370 7 1 0 -1.613685 2.509344 0.376819 8 1 0 -2.707847 1.223160 -1.460704 9 1 0 -2.708053 -1.222829 -1.460809 10 1 0 0.145148 1.137173 1.507488 11 1 0 -1.354898 1.138239 2.453426 12 1 0 0.145163 -1.137394 1.507091 13 1 0 -1.354727 -1.138655 2.453276 14 1 0 -1.613990 -2.509357 0.376532 15 6 0 1.066309 0.672304 -1.247751 16 6 0 1.066286 -0.672153 -1.247838 17 6 0 2.524470 -0.000055 0.385746 18 1 0 0.572240 1.449416 -1.789060 19 1 0 0.572189 -1.449178 -1.789247 20 1 0 2.244844 -0.000118 1.446565 21 1 0 3.600671 -0.000060 0.168294 22 8 0 1.925836 1.166174 -0.250709 23 8 0 1.925796 -1.166181 -0.250860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439764 1.341528 0.000000 4 C 2.918351 2.502351 1.499206 0.000000 5 C 2.502350 2.918351 2.574927 1.542674 0.000000 6 C 1.341528 2.439764 2.840930 2.574926 1.499205 7 H 3.444653 2.128266 1.089075 2.190543 3.541285 8 H 2.181239 1.087365 2.129487 3.500906 4.003712 9 H 1.087365 2.181239 3.388746 4.003712 3.500906 10 H 3.685644 3.202949 2.122386 1.113490 2.179167 11 H 3.706739 3.226743 2.131768 1.109736 2.178078 12 H 3.202870 3.685515 3.311499 2.179172 1.113493 13 H 3.226819 3.706865 3.318632 2.178075 1.109734 14 H 2.128265 3.444653 3.929868 3.541284 2.190543 15 C 3.609892 3.326487 3.213279 3.389736 3.682945 16 C 3.326565 3.609816 3.760932 3.682968 3.389676 17 C 4.890485 4.890414 4.376916 3.691007 3.690977 18 H 3.713244 3.090415 3.064360 3.675667 4.240496 19 H 3.090486 3.713175 4.198198 4.240500 3.675588 20 H 4.963756 4.963694 4.255329 3.244922 3.244908 21 H 5.903684 5.903610 5.409336 4.764606 4.764573 22 O 4.559397 4.168710 3.601931 3.356718 3.855564 23 O 4.168782 4.559326 4.427172 3.855568 3.356650 6 7 8 9 10 6 C 0.000000 7 H 3.929868 0.000000 8 H 3.388746 2.495586 0.000000 9 H 2.129487 4.301586 2.445989 0.000000 10 H 3.311609 2.500952 4.117905 4.745646 0.000000 11 H 3.318521 2.501839 4.142233 4.767274 1.773398 12 H 2.122377 4.203542 4.745492 4.117836 2.274568 13 H 2.131777 4.205548 4.767426 4.142299 2.885054 14 H 1.089074 5.018701 4.301586 2.495586 4.203666 15 C 3.761038 3.632673 3.820085 4.228798 2.942105 16 C 3.213384 4.465835 4.228665 3.820240 3.422569 17 C 4.377031 4.839576 5.681793 5.681922 2.865792 18 H 4.198291 3.254650 3.304237 4.243698 3.338732 19 H 3.064442 5.013959 4.243579 3.304405 4.211893 20 H 4.255438 4.725464 5.871778 5.871885 2.388696 21 H 5.409450 5.790519 6.629276 6.629415 3.876516 22 O 4.427285 3.837462 4.789400 5.352065 2.502588 23 O 3.602040 5.141147 5.351945 4.789545 3.401167 11 12 13 14 15 11 H 0.000000 12 H 2.885176 0.000000 13 H 2.276894 1.773397 0.000000 14 H 4.205421 2.501012 2.501781 0.000000 15 C 4.447252 3.422378 4.778974 4.466012 0.000000 16 C 4.779018 2.941862 4.447154 3.632874 1.344458 17 C 4.540981 2.865669 4.540844 4.839786 2.290548 18 H 4.670051 4.211721 5.329984 5.014107 1.068187 19 H 5.329978 3.338473 4.669950 3.254835 2.244563 20 H 3.907399 2.388665 3.907255 4.725658 3.016693 21 H 5.574515 3.876396 5.574362 5.790736 2.979974 22 O 4.251629 3.401042 4.835894 5.141335 1.405982 23 O 4.835956 2.502373 4.251463 3.837684 2.261092 16 17 18 19 20 16 C 0.000000 17 C 2.290549 0.000000 18 H 2.244562 3.262200 0.000000 19 H 1.068187 3.262201 2.898595 0.000000 20 H 3.016694 1.097054 3.920207 3.920208 0.000000 21 H 2.979975 1.097950 3.886336 3.886337 1.863396 22 O 2.261092 1.457233 2.068567 3.322578 2.083925 23 O 1.405982 1.457233 3.322578 2.068568 2.083926 21 22 23 21 H 0.000000 22 O 2.083443 0.000000 23 O 2.083444 2.332355 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7624532 0.8395164 0.8082027 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.4247561362 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000370 0.000000 0.000025 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.574483506650E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.33D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.59D-08 Max=6.76D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.51D-08 NDo= 72 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 -0.000653363 -0.000002647 0.000151520 2 6 -0.000653250 0.000002652 0.000151462 3 6 -0.000492625 -0.000003348 0.000051243 4 6 -0.000279496 0.000002549 -0.000083130 5 6 -0.000279327 -0.000002608 -0.000083274 6 6 -0.000492730 0.000003334 0.000051295 7 1 -0.000042623 -0.000000501 0.000005414 8 1 -0.000065567 -0.000000808 0.000022256 9 1 -0.000065587 0.000000813 0.000022274 10 1 -0.000027298 -0.000001586 -0.000022907 11 1 -0.000006619 -0.000000633 -0.000003557 12 1 -0.000027298 0.000001610 -0.000022962 13 1 -0.000006557 0.000000612 -0.000003578 14 1 -0.000042645 0.000000502 0.000005426 15 6 0.000411256 0.000001097 0.000062262 16 6 0.000411221 -0.000001106 0.000062311 17 6 0.000607517 0.000000025 -0.000117224 18 1 0.000028726 -0.000000673 0.000011991 19 1 0.000028721 0.000000671 0.000012000 20 1 0.000053603 0.000000007 -0.000008318 21 1 0.000050004 -0.000000002 -0.000013334 22 8 0.000772020 -0.000001009 -0.000125654 23 8 0.000771919 0.000001050 -0.000125516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772020 RMS 0.000226377 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003041032 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.27620 # 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 -2.216525 -0.730791 -0.630224 2 6 0 -2.216421 0.730966 -0.630149 3 6 0 -1.625718 1.420470 0.357430 4 6 0 -0.912028 0.771225 1.504913 5 6 0 -0.912014 -0.771454 1.504758 6 6 0 -1.625875 -1.420480 0.357258 7 1 0 -1.624316 2.509348 0.377915 8 1 0 -2.725134 1.223150 -1.455596 9 1 0 -2.725348 -1.222818 -1.455697 10 1 0 0.139730 1.136860 1.501055 11 1 0 -1.356438 1.138267 2.453227 12 1 0 0.139750 -1.137076 1.500643 13 1 0 -1.356251 -1.138691 2.453077 14 1 0 -1.624627 -2.509361 0.377630 15 6 0 1.074644 0.672303 -1.246104 16 6 0 1.074620 -0.672152 -1.246191 17 6 0 2.537519 -0.000055 0.383232 18 1 0 0.578653 1.449399 -1.785715 19 1 0 0.578600 -1.449162 -1.785900 20 1 0 2.259183 -0.000117 1.444393 21 1 0 3.613417 -0.000060 0.164361 22 8 0 1.938026 1.166177 -0.252446 23 8 0 1.937984 -1.166184 -0.252595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439761 1.341514 0.000000 4 C 2.918317 2.502310 1.499196 0.000000 5 C 2.502309 2.918317 2.574930 1.542679 0.000000 6 C 1.341514 2.439762 2.840950 2.574929 1.499196 7 H 3.444642 2.128245 1.089072 2.190560 3.541301 8 H 2.181240 1.087381 2.129487 3.500886 4.003691 9 H 1.087381 2.181240 3.388744 4.003692 3.500885 10 H 3.685432 3.202848 2.122527 1.113507 2.178955 11 H 3.706858 3.226868 2.131787 1.109739 2.178105 12 H 3.202763 3.685295 3.311322 2.178960 1.113510 13 H 3.226949 3.706992 3.318682 2.178102 1.109738 14 H 2.128245 3.444642 3.929883 3.541300 2.190560 15 C 3.630396 3.348724 3.228472 3.394811 3.687613 16 C 3.348804 3.630317 3.773922 3.687638 3.394745 17 C 4.915487 4.915413 4.398988 3.708425 3.708391 18 H 3.728459 3.108684 3.074598 3.675633 4.240459 19 H 3.108757 3.728385 4.205670 4.240464 3.675547 20 H 4.986971 4.986907 4.276916 3.264232 3.264215 21 H 5.929044 5.928968 5.431732 4.782427 4.782389 22 O 4.582740 4.194222 3.624484 3.371514 3.868451 23 O 4.194296 4.582664 4.445546 3.868456 3.371438 6 7 8 9 10 6 C 0.000000 7 H 3.929883 0.000000 8 H 3.388745 2.495570 0.000000 9 H 2.129487 4.301566 2.445969 0.000000 10 H 3.311438 2.501405 4.117849 4.745433 0.000000 11 H 3.318564 2.501709 4.142395 4.767423 1.773458 12 H 2.122517 4.203434 4.745269 4.117776 2.273936 13 H 2.131797 4.205514 4.767584 4.142465 2.884863 14 H 1.089072 5.018709 4.301566 2.495569 4.203566 15 C 3.774032 3.646444 3.845210 4.251511 2.938837 16 C 3.228578 4.477043 4.251371 3.845371 3.419635 17 C 4.399107 4.859835 5.707280 5.707414 2.879496 18 H 4.205768 3.264637 3.327939 4.262168 3.330645 19 H 3.074680 5.020431 4.262043 3.328113 4.205257 20 H 4.277028 4.745140 5.894891 5.895003 2.405828 21 H 5.431849 5.811762 6.655654 6.655799 3.891766 22 O 4.445664 3.858982 4.816210 5.376074 2.511871 23 O 3.624594 5.157234 5.375947 4.816360 3.407788 11 12 13 14 15 11 H 0.000000 12 H 2.884992 0.000000 13 H 2.276957 1.773458 0.000000 14 H 4.205379 2.501469 2.501647 0.000000 15 C 4.451105 3.419429 4.782561 4.477227 0.000000 16 C 4.782610 2.938576 4.450997 3.646651 1.344454 17 C 4.554510 2.879362 4.554360 4.860053 2.290591 18 H 4.670119 4.205073 5.330049 5.020586 1.068207 19 H 5.330043 3.330368 4.670007 3.264827 2.244560 20 H 3.922548 2.405792 3.922392 4.745342 3.015635 21 H 5.588753 3.891634 5.588587 5.811986 2.981082 22 O 4.263208 3.407652 4.846085 5.157429 1.405951 23 O 4.846152 2.511640 4.263027 3.859210 2.261073 16 17 18 19 20 16 C 0.000000 17 C 2.290591 0.000000 18 H 2.244560 3.262270 0.000000 19 H 1.068207 3.262271 2.898561 0.000000 20 H 3.015636 1.097056 3.919040 3.919041 0.000000 21 H 2.981083 1.097934 3.887611 3.887612 1.863446 22 O 2.261073 1.457249 2.068580 3.322577 2.083902 23 O 1.405951 1.457250 3.322577 2.068581 2.083902 21 22 23 21 H 0.000000 22 O 2.083452 0.000000 23 O 2.083452 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7655133 0.8322325 0.8008198 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.9845930567 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000344 0.000000 -0.000008 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.575804997571E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.45D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.31D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.93D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.45D-08 Max=6.59D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.42D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.49D-08 NDo= 72 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 -0.000608400 -0.000003862 0.000138512 2 6 -0.000608265 0.000003865 0.000138437 3 6 -0.000439293 -0.000005212 0.000029180 4 6 -0.000223993 0.000003094 -0.000107167 5 6 -0.000223804 -0.000003161 -0.000107327 6 6 -0.000439423 0.000005197 0.000029256 7 1 -0.000037638 -0.000000653 0.000003392 8 1 -0.000061754 -0.000001043 0.000022266 9 1 -0.000061778 0.000001049 0.000022290 10 1 -0.000023543 -0.000001593 -0.000024994 11 1 -0.000001583 -0.000000860 -0.000006454 12 1 -0.000023548 0.000001621 -0.000025056 13 1 -0.000001511 0.000000837 -0.000006481 14 1 -0.000037665 0.000000654 0.000003408 15 6 0.000348447 0.000001084 0.000091527 16 6 0.000348412 -0.000001089 0.000091572 17 6 0.000569657 0.000000025 -0.000114401 18 1 0.000023362 -0.000000930 0.000015155 19 1 0.000023357 0.000000928 0.000015164 20 1 0.000053829 0.000000006 -0.000007628 21 1 0.000045723 -0.000000001 -0.000016342 22 8 0.000689754 -0.000001771 -0.000092220 23 8 0.000689658 0.000001815 -0.000092085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689754 RMS 0.000204159 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004188940 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.53383 # 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 -2.230925 -0.730791 -0.627110 2 6 0 -2.230817 0.730966 -0.627037 3 6 0 -1.635828 1.420478 0.357944 4 6 0 -0.916866 0.771227 1.502116 5 6 0 -0.916847 -0.771457 1.501957 6 6 0 -1.635989 -1.420489 0.357774 7 1 0 -1.634676 2.509352 0.378598 8 1 0 -2.743229 1.223141 -1.450219 9 1 0 -2.743451 -1.222808 -1.450314 10 1 0 0.134987 1.136572 1.493480 11 1 0 -1.356865 1.138285 2.452484 12 1 0 0.135013 -1.136782 1.493049 13 1 0 -1.356659 -1.138719 2.452332 14 1 0 -1.634996 -2.509365 0.378318 15 6 0 1.082388 0.672301 -1.243682 16 6 0 1.082363 -0.672150 -1.243768 17 6 0 2.550981 -0.000054 0.380564 18 1 0 0.584217 1.449381 -1.781347 19 1 0 0.584163 -1.449144 -1.781530 20 1 0 2.274892 -0.000115 1.442313 21 1 0 3.626377 -0.000060 0.159300 22 8 0 1.950048 1.166178 -0.253794 23 8 0 1.950005 -1.166184 -0.253940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461757 0.000000 3 C 2.439760 1.341502 0.000000 4 C 2.918289 2.502276 1.499188 0.000000 5 C 2.502275 2.918289 2.574933 1.542684 0.000000 6 C 1.341502 2.439761 2.840967 2.574932 1.499187 7 H 3.444631 2.128225 1.089070 2.190576 3.541316 8 H 2.181241 1.087396 2.129491 3.500873 4.003678 9 H 1.087396 2.181241 3.388745 4.003678 3.500872 10 H 3.685307 3.202833 2.122694 1.113528 2.178762 11 H 3.706930 3.226942 2.131795 1.109744 2.178127 12 H 3.202743 3.685159 3.311181 2.178767 1.113531 13 H 3.227028 3.707073 3.318718 2.178123 1.109742 14 H 2.128225 3.444632 3.929896 3.541315 2.190576 15 C 3.650599 3.370612 3.242480 3.397971 3.690517 16 C 3.370695 3.650515 3.785913 3.690546 3.397898 17 C 4.941256 4.941179 4.421289 3.725415 3.725375 18 H 3.743052 3.126175 3.083181 3.673455 4.238562 19 H 3.126249 3.742973 4.211940 4.238569 3.673361 20 H 5.011864 5.011797 4.299729 3.284183 3.284163 21 H 5.954863 5.954784 5.454190 4.799905 4.799861 22 O 4.606343 4.219995 3.646560 3.385026 3.880230 23 O 4.220070 4.606262 4.463566 3.880237 3.384941 6 7 8 9 10 6 C 0.000000 7 H 3.929896 0.000000 8 H 3.388746 2.495556 0.000000 9 H 2.129491 4.301549 2.445949 0.000000 10 H 3.311306 2.501838 4.117886 4.745314 0.000000 11 H 3.318591 2.501601 4.142499 4.767517 1.773503 12 H 2.122684 4.203342 4.745138 4.117808 2.273353 13 H 2.131806 4.205483 4.767690 4.142574 2.884675 14 H 1.089070 5.018716 4.301549 2.495556 4.203484 15 C 3.786028 3.659096 3.870586 4.274481 2.933458 16 C 3.242589 4.487352 4.274331 3.870755 3.414897 17 C 4.421411 4.880250 5.733815 5.733957 2.892668 18 H 4.212044 3.272979 3.351527 4.280603 3.320264 19 H 3.083264 5.025842 4.280469 3.351708 4.196830 20 H 4.299847 4.765882 5.919851 5.919970 2.423606 21 H 5.454311 5.833002 6.682713 6.682865 3.906632 22 O 4.463690 3.879985 4.843711 5.400727 2.519582 23 O 3.646672 5.172968 5.400593 4.843867 3.413276 11 12 13 14 15 11 H 0.000000 12 H 2.884813 0.000000 13 H 2.277004 1.773503 0.000000 14 H 4.205339 2.501907 2.501535 0.000000 15 C 4.452948 3.414673 4.784273 4.487545 0.000000 16 C 4.784328 2.933175 4.452827 3.659311 1.344451 17 C 4.567268 2.892521 4.567103 4.880476 2.290633 18 H 4.667967 4.196629 5.328162 5.026006 1.068229 19 H 5.328157 3.319966 4.667841 3.273175 2.244558 20 H 3.937774 2.423565 3.937603 4.766093 3.014760 21 H 5.602431 3.906487 5.602248 5.833234 2.981997 22 O 4.273219 3.413127 4.854892 5.173173 1.405926 23 O 4.854967 2.519331 4.273018 3.880221 2.261056 16 17 18 19 20 16 C 0.000000 17 C 2.290634 0.000000 18 H 2.244557 3.262343 0.000000 19 H 1.068229 3.262344 2.898526 0.000000 20 H 3.014761 1.097058 3.918087 3.918088 0.000000 21 H 2.981997 1.097922 3.888666 3.888667 1.863500 22 O 2.261056 1.457267 2.068603 3.322579 2.083877 23 O 1.405927 1.457267 3.322579 2.068604 2.083877 21 22 23 21 H 0.000000 22 O 2.083467 0.000000 23 O 2.083467 2.332362 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7691625 0.8252364 0.7936051 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.5676528544 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000318 0.000000 -0.000039 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=911121. 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) = -0.577005188471E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.90D-07 Max=4.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.35D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.40D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 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 -0.000566360 -0.000005191 0.000127884 2 6 -0.000566201 0.000005190 0.000127795 3 6 -0.000392812 -0.000007230 0.000011181 4 6 -0.000176990 0.000003708 -0.000126301 5 6 -0.000176784 -0.000003787 -0.000126475 6 6 -0.000392965 0.000007213 0.000011284 7 1 -0.000033352 -0.000000831 0.000001785 8 1 -0.000057938 -0.000001308 0.000022454 9 1 -0.000057964 0.000001316 0.000022484 10 1 -0.000020638 -0.000001643 -0.000026562 11 1 0.000002719 -0.000001097 -0.000009095 12 1 -0.000020651 0.000001675 -0.000026631 13 1 0.000002801 0.000001075 -0.000009132 14 1 -0.000033383 0.000000831 0.000001806 15 6 0.000295472 0.000001065 0.000114280 16 6 0.000295437 -0.000001064 0.000114323 17 6 0.000532300 0.000000027 -0.000110373 18 1 0.000019005 -0.000001213 0.000017672 19 1 0.000019000 0.000001212 0.000017680 20 1 0.000053291 0.000000006 -0.000007578 21 1 0.000041185 -0.000000001 -0.000018226 22 8 0.000617462 -0.000002659 -0.000065192 23 8 0.000617368 0.000002706 -0.000065063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617462 RMS 0.000185080 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005682393 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 9.79148 # 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 -2.245638 -0.730791 -0.624005 2 6 0 -2.245525 0.730966 -0.623936 3 6 0 -1.645722 1.420485 0.358105 4 6 0 -0.921001 0.771228 1.498625 5 6 0 -0.920977 -0.771460 1.498461 6 6 0 -1.645889 -1.420497 0.357937 7 1 0 -1.644750 2.509354 0.378894 8 1 0 -2.762037 1.223132 -1.444577 9 1 0 -2.762270 -1.222799 -1.444665 10 1 0 0.130915 1.136308 1.484803 11 1 0 -1.356190 1.138295 2.451209 12 1 0 0.130948 -1.136511 1.484348 13 1 0 -1.355960 -1.138739 2.451055 14 1 0 -1.645081 -2.509368 0.378621 15 6 0 1.089549 0.672299 -1.240532 16 6 0 1.089523 -0.672148 -1.240616 17 6 0 2.564749 -0.000053 0.377778 18 1 0 0.588965 1.449363 -1.776021 19 1 0 0.588909 -1.449126 -1.776201 20 1 0 2.291755 -0.000113 1.440329 21 1 0 3.639461 -0.000060 0.153262 22 8 0 1.961866 1.166177 -0.254773 23 8 0 1.961820 -1.166182 -0.254916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461758 0.000000 3 C 2.439760 1.341493 0.000000 4 C 2.918267 2.502249 1.499180 0.000000 5 C 2.502247 2.918267 2.574935 1.542689 0.000000 6 C 1.341493 2.439760 2.840982 2.574935 1.499180 7 H 3.444622 2.128207 1.089068 2.190591 3.541330 8 H 2.181243 1.087411 2.129499 3.500866 4.003669 9 H 1.087411 2.181243 3.388748 4.003670 3.500865 10 H 3.685259 3.202897 2.122886 1.113553 2.178588 11 H 3.706959 3.226971 2.131793 1.109750 2.178143 12 H 3.202799 3.685100 3.311074 2.178594 1.113556 13 H 3.227065 3.707114 3.318740 2.178139 1.109748 14 H 2.128206 3.444622 3.929907 3.541329 2.190592 15 C 3.670455 3.392102 3.255324 3.399276 3.691712 16 C 3.392189 3.670364 3.796919 3.691745 3.399194 17 C 4.967632 4.967551 4.443691 3.741874 3.741829 18 H 3.757018 3.142886 3.090171 3.669219 4.234880 19 H 3.142962 3.756932 4.217050 4.234889 3.669114 20 H 5.038184 5.038113 4.323545 3.304568 3.304543 21 H 5.981011 5.980928 5.476593 4.816918 4.816867 22 O 4.630109 4.245919 3.668104 3.397250 3.890893 23 O 4.245997 4.630022 4.481183 3.890902 3.397154 6 7 8 9 10 6 C 0.000000 7 H 3.929907 0.000000 8 H 3.388748 2.495545 0.000000 9 H 2.129499 4.301534 2.445932 0.000000 10 H 3.311210 2.502254 4.118006 4.745281 0.000000 11 H 3.318603 2.501511 4.142553 4.767563 1.773535 12 H 2.122875 4.203269 4.745090 4.117921 2.272820 13 H 2.131805 4.205453 4.767750 4.142634 2.884490 14 H 1.089068 5.018723 4.301534 2.495544 4.203422 15 C 3.797040 3.670655 3.896122 4.297624 2.926044 16 C 3.255438 4.496779 4.297465 3.896301 3.408424 17 C 4.443819 4.900715 5.761233 5.761383 2.905231 18 H 4.217160 3.279744 3.374944 4.298956 3.307686 19 H 3.090256 5.030232 4.298811 3.375135 4.186691 20 H 4.323668 4.787499 5.946413 5.946539 2.441856 21 H 5.476719 5.854140 6.710324 6.710485 3.920998 22 O 4.481315 3.900428 4.871769 5.425911 2.525747 23 O 3.668219 5.188317 5.425766 4.871933 3.417645 11 12 13 14 15 11 H 0.000000 12 H 2.884640 0.000000 13 H 2.277035 1.773534 0.000000 14 H 4.205297 2.502329 2.501440 0.000000 15 C 4.452835 3.408179 4.784160 4.496984 0.000000 16 C 4.784223 2.925736 4.452700 3.670881 1.344447 17 C 4.579161 2.905068 4.578978 4.900952 2.290677 18 H 4.663675 4.186470 5.324395 5.030407 1.068252 19 H 5.324392 3.307361 4.663534 3.279951 2.244555 20 H 3.952892 2.441808 3.952703 4.787721 3.014043 21 H 5.615420 3.920838 5.615218 5.854382 2.982746 22 O 4.281660 3.417481 4.862316 5.188534 1.405906 23 O 4.862399 2.525473 4.281437 3.900674 2.261041 16 17 18 19 20 16 C 0.000000 17 C 2.290677 0.000000 18 H 2.244555 3.262419 0.000000 19 H 1.068252 3.262420 2.898489 0.000000 20 H 3.014044 1.097060 3.917318 3.917320 0.000000 21 H 2.982747 1.097913 3.889535 3.889535 1.863559 22 O 2.261041 1.457286 2.068634 3.322584 2.083850 23 O 1.405907 1.457286 3.322584 2.068635 2.083850 21 22 23 21 H 0.000000 22 O 2.083489 0.000000 23 O 2.083489 2.332359 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7733780 0.8185387 0.7865790 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.1746476719 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000292 0.000000 -0.000069 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.578101167316E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.28D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.70D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.88D-07 Max=4.13D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.30D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.46D-08 NDo= 72 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 -0.000526972 -0.000006591 0.000119356 2 6 -0.000526789 0.000006586 0.000119252 3 6 -0.000352239 -0.000009331 -0.000003265 4 6 -0.000137852 0.000004354 -0.000140797 5 6 -0.000137635 -0.000004448 -0.000140984 6 6 -0.000352417 0.000009311 -0.000003132 7 1 -0.000029641 -0.000001023 0.000000520 8 1 -0.000054128 -0.000001592 0.000022768 9 1 -0.000054155 0.000001601 0.000022805 10 1 -0.000018476 -0.000001711 -0.000027578 11 1 0.000006276 -0.000001337 -0.000011465 12 1 -0.000018499 0.000001747 -0.000027653 13 1 0.000006368 0.000001316 -0.000011512 14 1 -0.000029677 0.000001024 0.000000546 15 6 0.000251400 0.000001041 0.000130938 16 6 0.000251367 -0.000001031 0.000130977 17 6 0.000495640 0.000000028 -0.000105465 18 1 0.000015558 -0.000001501 0.000019550 19 1 0.000015553 0.000001502 0.000019558 20 1 0.000052122 0.000000006 -0.000007988 21 1 0.000036546 -0.000000001 -0.000019195 22 8 0.000553872 -0.000003604 -0.000043679 23 8 0.000553779 0.000003656 -0.000043556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553872 RMS 0.000168610 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007516377 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.04913 # 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 -2.260598 -0.730792 -0.620900 2 6 0 -2.260481 0.730967 -0.620834 3 6 0 -1.655384 1.420491 0.357940 4 6 0 -0.924460 0.771230 1.494484 5 6 0 -0.924430 -0.771463 1.494315 6 6 0 -1.655556 -1.420503 0.357776 7 1 0 -1.654526 2.509357 0.378834 8 1 0 -2.781455 1.223125 -1.438674 9 1 0 -2.781701 -1.222791 -1.438754 10 1 0 0.127481 1.136070 1.475104 11 1 0 -1.354470 1.138296 2.449425 12 1 0 0.127522 -1.136265 1.474622 13 1 0 -1.354212 -1.138752 2.449271 14 1 0 -1.654872 -2.509371 0.378568 15 6 0 1.096162 0.672297 -1.236726 16 6 0 1.096135 -0.672146 -1.236809 17 6 0 2.578718 -0.000052 0.374912 18 1 0 0.592966 1.449344 -1.769835 19 1 0 0.592907 -1.449107 -1.770013 20 1 0 2.309546 -0.000111 1.438440 21 1 0 3.652582 -0.000060 0.146409 22 8 0 1.973453 1.166174 -0.255412 23 8 0 1.973405 -1.166178 -0.255553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461759 0.000000 3 C 2.439760 1.341486 0.000000 4 C 2.918250 2.502227 1.499173 0.000000 5 C 2.502226 2.918250 2.574937 1.542693 0.000000 6 C 1.341486 2.439761 2.840994 2.574937 1.499173 7 H 3.444613 2.128189 1.089067 2.190607 3.541344 8 H 2.181246 1.087426 2.129510 3.500864 4.003666 9 H 1.087426 2.181246 3.388752 4.003667 3.500863 10 H 3.685285 3.203033 2.123100 1.113582 2.178433 11 H 3.706947 3.226959 2.131782 1.109756 2.178154 12 H 3.202927 3.685112 3.311002 2.178439 1.113585 13 H 3.227061 3.707117 3.318749 2.178150 1.109755 14 H 2.128189 3.444613 3.929916 3.541343 2.190607 15 C 3.689951 3.413183 3.267072 3.398854 3.691317 16 C 3.413275 3.689854 3.806995 3.691355 3.398762 17 C 4.994458 4.994371 4.466078 3.757736 3.757684 18 H 3.770394 3.158864 3.095696 3.663086 4.229556 19 H 3.158945 3.770299 4.221089 4.229567 3.662970 20 H 5.065668 5.065592 4.348132 3.325192 3.325163 21 H 6.007365 6.007276 5.498837 4.833374 4.833316 22 O 4.653950 4.271900 3.689083 3.408228 3.900475 23 O 4.271981 4.653856 4.498370 3.900487 3.408121 6 7 8 9 10 6 C 0.000000 7 H 3.929917 0.000000 8 H 3.388753 2.495535 0.000000 9 H 2.129510 4.301520 2.445916 0.000000 10 H 3.311149 2.502653 4.118201 4.745327 0.000000 11 H 3.318600 2.501437 4.142559 4.767563 1.773551 12 H 2.123089 4.203214 4.745120 4.118110 2.272335 13 H 2.131794 4.205425 4.767767 4.142647 2.884308 14 H 1.089067 5.018728 4.301521 2.495534 4.203381 15 C 3.807125 3.681183 3.921748 4.320879 2.916753 16 C 3.267192 4.505374 4.320706 3.921939 3.400354 17 C 4.466213 4.921129 5.789362 5.789522 2.917150 18 H 4.221208 3.285061 3.398169 4.317209 3.293091 19 H 3.095786 5.033680 4.317051 3.398372 4.174991 20 H 4.348262 4.809788 5.974310 5.974444 2.460419 21 H 5.498969 5.875082 6.738360 6.738531 3.934788 22 O 4.498511 3.920286 4.900255 5.451508 2.530456 23 O 3.689202 5.203257 5.451351 4.900429 3.420958 11 12 13 14 15 11 H 0.000000 12 H 2.884471 0.000000 13 H 2.277049 1.773551 0.000000 14 H 4.205255 2.502735 2.501360 0.000000 15 C 4.450895 3.400084 4.782343 4.505594 0.000000 16 C 4.782415 2.916415 4.450742 3.681424 1.344443 17 C 4.590143 2.916968 4.589939 4.921380 2.290721 18 H 4.657404 4.174747 5.318890 5.033869 1.068276 19 H 5.318890 3.292736 4.657247 3.285281 2.244552 20 H 3.967754 2.460363 3.967544 4.810023 3.013460 21 H 5.627637 3.934610 5.627413 5.875338 2.983355 22 O 4.288589 3.420775 4.868403 5.203489 1.405891 23 O 4.868497 2.530155 4.288340 3.920545 2.261027 16 17 18 19 20 16 C 0.000000 17 C 2.290722 0.000000 18 H 2.244552 3.262499 0.000000 19 H 1.068276 3.262500 2.898451 0.000000 20 H 3.013462 1.097062 3.916707 3.916709 0.000000 21 H 2.983355 1.097905 3.890246 3.890246 1.863622 22 O 2.261028 1.457305 2.068673 3.322592 2.083821 23 O 1.405893 1.457305 3.322592 2.068674 2.083822 21 22 23 21 H 0.000000 22 O 2.083515 0.000000 23 O 2.083516 2.332352 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7781229 0.8121371 0.7797522 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.8052674772 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000267 0.000000 -0.000095 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.579106627981E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.35D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.69D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.85D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.25D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.35D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.44D-08 NDo= 72 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 -0.000489858 -0.000008012 0.000112580 2 6 -0.000489652 0.000008001 0.000112459 3 6 -0.000316775 -0.000011442 -0.000014565 4 6 -0.000105926 0.000004991 -0.000150901 5 6 -0.000105701 -0.000005102 -0.000151098 6 6 -0.000316978 0.000011418 -0.000014400 7 1 -0.000026411 -0.000001220 -0.000000457 8 1 -0.000050327 -0.000001879 0.000023142 9 1 -0.000050355 0.000001891 0.000023186 10 1 -0.000016936 -0.000001782 -0.000028038 11 1 0.000009093 -0.000001571 -0.000013532 12 1 -0.000016972 0.000001821 -0.000028117 13 1 0.000009193 0.000001552 -0.000013590 14 1 -0.000026451 0.000001220 -0.000000426 15 6 0.000215270 0.000001015 0.000141900 16 6 0.000215236 -0.000000994 0.000141932 17 6 0.000459821 0.000000028 -0.000099916 18 1 0.000012913 -0.000001772 0.000020793 19 1 0.000012908 0.000001774 0.000020801 20 1 0.000050427 0.000000005 -0.000008663 21 1 0.000031968 -0.000000001 -0.000019432 22 8 0.000497801 -0.000004528 -0.000026886 23 8 0.000497712 0.000004585 -0.000026772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497801 RMS 0.000154242 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009631372 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.30680 # 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 -2.275749 -0.730793 -0.617780 2 6 0 -2.275625 0.730967 -0.617717 3 6 0 -1.664808 1.420495 0.357487 4 6 0 -0.927298 0.771231 1.489758 5 6 0 -0.927261 -0.771466 1.489582 6 6 0 -1.664988 -1.420509 0.357327 7 1 0 -1.664004 2.509359 0.378454 8 1 0 -2.801382 1.223118 -1.432515 9 1 0 -2.801644 -1.222784 -1.432585 10 1 0 0.124625 1.135857 1.464497 11 1 0 -1.351800 1.138288 2.447173 12 1 0 0.124675 -1.136044 1.463984 13 1 0 -1.351510 -1.138758 2.447017 14 1 0 -1.664368 -2.509374 0.378199 15 6 0 1.102289 0.672295 -1.232356 16 6 0 1.102261 -0.672143 -1.232438 17 6 0 2.592795 -0.000051 0.371998 18 1 0 0.596324 1.449323 -1.762916 19 1 0 0.596264 -1.449086 -1.763092 20 1 0 2.328042 -0.000109 1.436637 21 1 0 3.665666 -0.000060 0.138909 22 8 0 1.984799 1.166170 -0.255747 23 8 0 1.984749 -1.166172 -0.255886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461760 0.000000 3 C 2.439762 1.341481 0.000000 4 C 2.918237 2.502210 1.499167 0.000000 5 C 2.502209 2.918237 2.574939 1.542697 0.000000 6 C 1.341481 2.439762 2.841004 2.574938 1.499166 7 H 3.444604 2.128171 1.089066 2.190621 3.541357 8 H 2.181250 1.087441 2.129522 3.500867 4.003667 9 H 1.087441 2.181250 3.388758 4.003667 3.500866 10 H 3.685384 3.203241 2.123337 1.113612 2.178296 11 H 3.706896 3.226904 2.131760 1.109764 2.178159 12 H 3.203125 3.685194 3.310963 2.178304 1.113616 13 H 3.227016 3.707082 3.318745 2.178154 1.109762 14 H 2.128171 3.444604 3.929924 3.541356 2.190622 15 C 3.709111 3.433879 3.277839 3.396898 3.689508 16 C 3.433977 3.709005 3.816238 3.689551 3.396796 17 C 5.021590 5.021497 4.488356 3.772972 3.772912 18 H 3.783259 3.174210 3.099945 3.655287 4.222791 19 H 3.174294 3.783155 4.224192 4.222805 3.655159 20 H 5.094057 5.093975 4.373274 3.345896 3.345861 21 H 6.033818 6.033724 5.520843 4.849227 4.849161 22 O 4.677799 4.297863 3.709497 3.418051 3.909053 23 O 4.297949 4.677696 4.515123 3.909069 3.417931 6 7 8 9 10 6 C 0.000000 7 H 3.929925 0.000000 8 H 3.388759 2.495526 0.000000 9 H 2.129522 4.301509 2.445902 0.000000 10 H 3.311124 2.503036 4.118471 4.745452 0.000000 11 H 3.318581 2.501380 4.142518 4.767518 1.773552 12 H 2.123324 4.203178 4.745225 4.118371 2.271901 13 H 2.131773 4.205396 4.767741 4.142615 2.884128 14 H 1.089065 5.018733 4.301509 2.495526 4.203361 15 C 3.816378 3.690785 3.947419 4.344204 2.905810 16 C 3.277968 4.513220 4.344016 3.947625 3.390884 17 C 4.488500 4.941409 5.818036 5.818210 2.928430 18 H 4.224322 3.289108 3.421219 4.335373 3.276730 19 H 3.100041 5.036300 4.335199 3.421436 4.161935 20 H 4.373412 4.832557 6.003274 6.003419 2.479161 21 H 5.520983 5.895757 6.766701 6.766886 3.947969 22 O 4.515275 3.939560 4.929051 5.477415 2.533852 23 O 3.709622 5.217788 5.477244 4.929237 3.423320 11 12 13 14 15 11 H 0.000000 12 H 2.884306 0.000000 13 H 2.277046 1.773551 0.000000 14 H 4.205210 2.503126 2.501295 0.000000 15 C 4.447318 3.390585 4.778999 4.513457 0.000000 16 C 4.779081 2.905438 4.447147 3.691044 1.344438 17 C 4.600217 2.928229 4.599989 4.941677 2.290766 18 H 4.649385 4.161666 5.311851 5.036505 1.068301 19 H 5.311853 3.276341 4.649209 3.289345 2.244549 20 H 3.982256 2.479096 3.982021 4.832808 3.012991 21 H 5.639050 3.947771 5.638799 5.896030 2.983845 22 O 4.294117 3.423116 4.873252 5.218038 1.405880 23 O 4.873358 2.533522 4.293840 3.939835 2.261015 16 17 18 19 20 16 C 0.000000 17 C 2.290767 0.000000 18 H 2.244548 3.262582 0.000000 19 H 1.068301 3.262583 2.898409 0.000000 20 H 3.012993 1.097064 3.916227 3.916229 0.000000 21 H 2.983845 1.097899 3.890824 3.890824 1.863689 22 O 2.261015 1.457325 2.068718 3.322601 2.083791 23 O 1.405881 1.457325 3.322601 2.068719 2.083792 21 22 23 21 H 0.000000 22 O 2.083545 0.000000 23 O 2.083546 2.332342 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7833484 0.8060164 0.7731246 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.4581519839 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000245 0.000000 -0.000119 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580032103473E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.90D-04 Max=5.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.25D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.83D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.21D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.33D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.43D-08 NDo= 72 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 -0.000454610 -0.000009401 0.000107174 2 6 -0.000454381 0.000009383 0.000107040 3 6 -0.000285703 -0.000013481 -0.000023062 4 6 -0.000080548 0.000005583 -0.000156845 5 6 -0.000080323 -0.000005712 -0.000157047 6 6 -0.000285929 0.000013451 -0.000022864 7 1 -0.000023590 -0.000001411 -0.000001188 8 1 -0.000046530 -0.000002159 0.000023503 9 1 -0.000046559 0.000002173 0.000023555 10 1 -0.000015895 -0.000001839 -0.000027952 11 1 0.000011184 -0.000001788 -0.000015257 12 1 -0.000015944 0.000001881 -0.000028034 13 1 0.000011292 0.000001772 -0.000015328 14 1 -0.000023633 0.000001411 -0.000001151 15 6 0.000186106 0.000000987 0.000147576 16 6 0.000186071 -0.000000952 0.000147604 17 6 0.000424909 0.000000027 -0.000093888 18 1 0.000010952 -0.000002005 0.000021416 19 1 0.000010948 0.000002008 0.000021422 20 1 0.000048276 0.000000005 -0.000009424 21 1 0.000027600 -0.000000001 -0.000019087 22 8 0.000448196 -0.000005351 -0.000014134 23 8 0.000448109 0.000005418 -0.000014032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454610 RMS 0.000141510 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 = 0.000000010 at pt 14 Maximum DWI gradient std dev = 0.011961128 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.56448 # 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 -2.291043 -0.730794 -0.614626 2 6 0 -2.290911 0.730968 -0.614569 3 6 0 -1.674006 1.420499 0.356788 4 6 0 -0.929591 0.771231 1.484521 5 6 0 -0.929545 -0.771470 1.484339 6 6 0 -1.674195 -1.420514 0.356634 7 1 0 -1.673197 2.509360 0.377797 8 1 0 -2.821722 1.223112 -1.426106 9 1 0 -2.822003 -1.222778 -1.426163 10 1 0 0.122266 1.135669 1.453116 11 1 0 -1.348308 1.138270 2.444498 12 1 0 0.122325 -1.135847 1.452569 13 1 0 -1.347984 -1.138754 2.444341 14 1 0 -1.673581 -2.509377 0.377554 15 6 0 1.108016 0.672293 -1.227530 16 6 0 1.107987 -0.672140 -1.227611 17 6 0 2.606900 -0.000050 0.369064 18 1 0 0.599173 1.449302 -1.755412 19 1 0 0.599110 -1.449063 -1.755586 20 1 0 2.347032 -0.000107 1.434908 21 1 0 3.678656 -0.000060 0.130926 22 8 0 1.995908 1.166165 -0.255823 23 8 0 1.995855 -1.166166 -0.255960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461762 0.000000 3 C 2.439763 1.341477 0.000000 4 C 2.918228 2.502198 1.499161 0.000000 5 C 2.502196 2.918227 2.574940 1.542701 0.000000 6 C 1.341477 2.439764 2.841013 2.574939 1.499160 7 H 3.444596 2.128154 1.089064 2.190635 3.541370 8 H 2.181254 1.087455 2.129537 3.500873 4.003671 9 H 1.087455 2.181254 3.388765 4.003671 3.500871 10 H 3.685553 3.203517 2.123594 1.113644 2.178178 11 H 3.706803 3.226807 2.131727 1.109773 2.178158 12 H 3.203390 3.685345 3.310958 2.178186 1.113648 13 H 3.226929 3.707007 3.318726 2.178153 1.109771 14 H 2.128154 3.444596 3.929931 3.541368 2.190636 15 C 3.727990 3.454253 3.287783 3.393648 3.686508 16 C 3.454359 3.727873 3.824780 3.686557 3.393535 17 C 5.048909 5.048809 4.510462 3.787596 3.787529 18 H 3.795729 3.189061 3.103153 3.646103 4.214830 19 H 3.189151 3.795613 4.226532 4.214846 3.645962 20 H 5.123108 5.123021 4.398773 3.366553 3.366512 21 H 6.060292 6.060190 5.542562 4.864468 4.864393 22 O 4.701611 4.323761 3.729376 3.426852 3.916742 23 O 4.323851 4.701498 4.531465 3.916761 3.426718 6 7 8 9 10 6 C 0.000000 7 H 3.929931 0.000000 8 H 3.388766 2.495518 0.000000 9 H 2.129537 4.301498 2.445890 0.000000 10 H 3.311135 2.503403 4.118814 4.745655 0.000000 11 H 3.318547 2.501338 4.142429 4.767425 1.773537 12 H 2.123581 4.203162 4.745405 4.118704 2.271516 13 H 2.131742 4.205367 4.767670 4.142535 2.883949 14 H 1.089064 5.018737 4.301499 2.495517 4.203363 15 C 3.824933 3.699599 3.973119 4.367585 2.893490 16 C 3.287922 4.520427 4.367378 3.973342 3.380254 17 C 4.510615 4.961497 5.847111 5.847298 2.939121 18 H 4.226675 3.292107 3.444144 4.353488 3.258905 19 H 3.103257 5.038236 4.353295 3.444378 4.147770 20 H 4.398921 4.855631 6.033050 6.033207 2.497980 21 H 5.542712 5.916120 6.795250 6.795450 3.960553 22 O 4.531630 3.958280 4.958061 5.503545 2.536127 23 O 3.729509 5.231929 5.503358 4.958260 3.424868 11 12 13 14 15 11 H 0.000000 12 H 2.884145 0.000000 13 H 2.277024 1.773536 0.000000 14 H 4.205162 2.503502 2.501245 0.000000 15 C 4.442347 3.379924 4.774354 4.520686 0.000000 16 C 4.774448 2.893081 4.442156 3.699880 1.344433 17 C 4.609433 2.938899 4.609178 4.961785 2.290811 18 H 4.639899 4.147471 5.303525 5.038461 1.068327 19 H 5.303530 3.258479 4.639704 3.292367 2.244545 20 H 3.996337 2.497907 3.996074 4.855900 3.012617 21 H 5.649671 3.960333 5.649391 5.916413 2.984235 22 O 4.298406 3.424642 4.877002 5.232201 1.405872 23 O 4.877123 2.535765 4.298096 3.958576 2.261004 16 17 18 19 20 16 C 0.000000 17 C 2.290812 0.000000 18 H 2.244545 3.262666 0.000000 19 H 1.068327 3.262667 2.898365 0.000000 20 H 3.012619 1.097067 3.915858 3.915860 0.000000 21 H 2.984235 1.097894 3.891291 3.891291 1.863758 22 O 2.261005 1.457345 2.068768 3.322612 2.083759 23 O 1.405873 1.457346 3.322612 2.068770 2.083760 21 22 23 21 H 0.000000 22 O 2.083578 0.000000 23 O 2.083579 2.332331 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7889961 0.8001491 0.7666855 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.1309710206 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000226 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000095 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580885326709E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.89D-04 Max=5.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.82D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.17D-08 Max=6.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.31D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.41D-08 NDo= 72 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 -0.000420818 -0.000010702 0.000102765 2 6 -0.000420566 0.000010676 0.000102617 3 6 -0.000258385 -0.000015372 -0.000029058 4 6 -0.000061052 0.000006098 -0.000158862 5 6 -0.000060834 -0.000006245 -0.000159070 6 6 -0.000258632 0.000015335 -0.000028819 7 1 -0.000021114 -0.000001588 -0.000001708 8 1 -0.000042735 -0.000002416 0.000023782 9 1 -0.000042762 0.000002434 0.000023843 10 1 -0.000015236 -0.000001873 -0.000027350 11 1 0.000012581 -0.000001978 -0.000016608 12 1 -0.000015300 0.000001916 -0.000027431 13 1 0.000012695 0.000001966 -0.000016691 14 1 -0.000021161 0.000001589 -0.000001665 15 6 0.000162940 0.000000962 0.000148409 16 6 0.000162912 -0.000000909 0.000148428 17 6 0.000390923 0.000000027 -0.000087471 18 1 0.000009561 -0.000002180 0.000021442 19 1 0.000009558 0.000002186 0.000021446 20 1 0.000045728 0.000000004 -0.000010119 21 1 0.000023558 -0.000000001 -0.000018282 22 8 0.000404111 -0.000006015 -0.000004841 23 8 0.000404027 0.000006087 -0.000004757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420818 RMS 0.000130004 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014415735 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 10.82218 # 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 -2.306446 -0.730796 -0.611420 2 6 0 -2.306304 0.730969 -0.611369 3 6 0 -1.683003 1.420502 0.355891 4 6 0 -0.931434 0.771232 1.478860 5 6 0 -0.931380 -0.771473 1.478671 6 6 0 -1.683204 -1.420518 0.355744 7 1 0 -1.682130 2.509362 0.376908 8 1 0 -2.842391 1.223107 -1.419452 9 1 0 -2.842694 -1.222773 -1.419495 10 1 0 0.120304 1.135507 1.441109 11 1 0 -1.344146 1.138241 2.441457 12 1 0 0.120373 -1.135676 1.440524 13 1 0 -1.343782 -1.138741 2.441299 14 1 0 -1.682540 -2.509380 0.376681 15 6 0 1.113444 0.672292 -1.222363 16 6 0 1.113414 -0.672137 -1.222443 17 6 0 2.620973 -0.000049 0.366137 18 1 0 0.601663 1.449280 -1.747482 19 1 0 0.601598 -1.449039 -1.747654 20 1 0 2.366326 -0.000105 1.433243 21 1 0 3.691515 -0.000060 0.122619 22 8 0 2.006801 1.166160 -0.255686 23 8 0 2.006746 -1.166159 -0.255821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461765 0.000000 3 C 2.439765 1.341474 0.000000 4 C 2.918221 2.502188 1.499155 0.000000 5 C 2.502187 2.918221 2.574941 1.542704 0.000000 6 C 1.341474 2.439766 2.841020 2.574940 1.499155 7 H 3.444588 2.128136 1.089063 2.190648 3.541381 8 H 2.181259 1.087469 2.129552 3.500881 4.003677 9 H 1.087469 2.181259 3.388773 4.003677 3.500879 10 H 3.685794 3.203864 2.123873 1.113675 2.178077 11 H 3.706666 3.226664 2.131684 1.109784 2.178150 12 H 3.203724 3.685565 3.310987 2.178086 1.113680 13 H 3.226799 3.706891 3.318692 2.178145 1.109782 14 H 2.128136 3.444588 3.929937 3.541380 2.190649 15 C 3.746672 3.474397 3.297092 3.389383 3.682573 16 C 3.474512 3.746543 3.832782 3.682628 3.389257 17 C 5.076324 5.076216 4.532359 3.801660 3.801584 18 H 3.807947 3.203591 3.105592 3.635851 4.205951 19 H 3.203689 3.807817 4.228306 4.205970 3.635697 20 H 5.152607 5.152512 4.424463 3.387072 3.387025 21 H 6.086733 6.086623 5.563978 4.879132 4.879048 22 O 4.725367 4.349572 3.748783 3.434798 3.923687 23 O 4.349669 4.725242 4.547445 3.923710 3.434650 6 7 8 9 10 6 C 0.000000 7 H 3.929937 0.000000 8 H 3.388774 2.495509 0.000000 9 H 2.129552 4.301488 2.445880 0.000000 10 H 3.311182 2.503751 4.119229 4.745935 0.000000 11 H 3.318495 2.501313 4.142289 4.767283 1.773504 12 H 2.123858 4.203165 4.745660 4.119109 2.271183 13 H 2.131700 4.205335 4.767552 4.142406 2.883770 14 H 1.089063 5.018742 4.301489 2.495509 4.203386 15 C 3.832951 3.707793 3.998859 4.391032 2.880100 16 C 3.297244 4.527132 4.390803 3.999102 3.368732 17 C 4.532525 4.981361 5.876461 5.876665 2.949305 18 H 4.228465 3.294316 3.467026 4.371617 3.239949 19 H 3.105707 5.039654 4.371401 3.467280 4.132763 20 H 4.424622 4.878859 6.063403 6.063573 2.516802 21 H 5.564140 5.936154 6.823932 6.824150 3.972591 22 O 4.547625 3.976504 4.987210 5.529833 2.537504 23 O 3.748926 5.245723 5.529626 4.987426 3.425770 11 12 13 14 15 11 H 0.000000 12 H 2.883986 0.000000 13 H 2.276982 1.773502 0.000000 14 H 4.205110 2.503861 2.501211 0.000000 15 C 4.436263 3.368368 4.768670 4.527417 0.000000 16 C 4.768776 2.879652 4.436050 3.708101 1.344429 17 C 4.617881 2.949060 4.617597 4.981674 2.290855 18 H 4.629268 4.132434 5.294194 5.039904 1.068353 19 H 5.294203 3.239484 4.629052 3.294603 2.244541 20 H 4.009978 2.516720 4.009685 4.879149 3.012320 21 H 5.659560 3.972349 5.659248 5.936472 2.984541 22 O 4.301651 3.425520 4.879826 5.246019 1.405865 23 O 4.879963 2.537109 4.301308 3.976824 2.260994 16 17 18 19 20 16 C 0.000000 17 C 2.290856 0.000000 18 H 2.244540 3.262752 0.000000 19 H 1.068353 3.262753 2.898318 0.000000 20 H 3.012322 1.097069 3.915579 3.915582 0.000000 21 H 2.984541 1.097889 3.891664 3.891664 1.863829 22 O 2.260994 1.457366 2.068822 3.322624 2.083725 23 O 1.405867 1.457366 3.322624 2.068824 2.083726 21 22 23 21 H 0.000000 22 O 2.083613 0.000000 23 O 2.083614 2.332319 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7950005 0.7944978 0.7604155 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.8205839032 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000209 0.000000 -0.000155 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581671690896E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.88D-04 Max=5.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.23D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.67D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.80D-07 Max=4.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.14D-08 Max=6.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.29D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.40D-08 NDo= 72 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 -0.000388106 -0.000011881 0.000098993 2 6 -0.000387837 0.000011847 0.000098832 3 6 -0.000234245 -0.000017052 -0.000032826 4 6 -0.000046759 0.000006514 -0.000157222 5 6 -0.000046555 -0.000006679 -0.000157423 6 6 -0.000234515 0.000017011 -0.000032546 7 1 -0.000018933 -0.000001747 -0.000002043 8 1 -0.000038938 -0.000002643 0.000023919 9 1 -0.000038964 0.000002663 0.000023989 10 1 -0.000014855 -0.000001879 -0.000026273 11 1 0.000013330 -0.000002134 -0.000017563 12 1 -0.000014932 0.000001923 -0.000026355 13 1 0.000013448 0.000002124 -0.000017658 14 1 -0.000018982 0.000001746 -0.000001994 15 6 0.000144844 0.000000935 0.000144883 16 6 0.000144811 -0.000000864 0.000144890 17 6 0.000357836 0.000000027 -0.000080733 18 1 0.000008631 -0.000002289 0.000020906 19 1 0.000008627 0.000002297 0.000020909 20 1 0.000042827 0.000000003 -0.000010629 21 1 0.000019927 0.000000000 -0.000017115 22 8 0.000364707 -0.000006473 0.000001498 23 8 0.000364633 0.000006553 0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388106 RMS 0.000119383 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016992266 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.07989 # 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 -2.321935 -0.730798 -0.608140 2 6 0 -2.321782 0.730970 -0.608096 3 6 0 -1.691838 1.420503 0.354847 4 6 0 -0.932934 0.771231 1.472863 5 6 0 -0.932873 -0.771476 1.472667 6 6 0 -1.692053 -1.420522 0.354708 7 1 0 -1.690844 2.509363 0.375836 8 1 0 -2.863314 1.223103 -1.412562 9 1 0 -2.863642 -1.222770 -1.412587 10 1 0 0.118629 1.135370 1.428630 11 1 0 -1.339476 1.138201 2.438112 12 1 0 0.118707 -1.135530 1.428003 13 1 0 -1.339071 -1.138718 2.437953 14 1 0 -1.691282 -2.509383 0.375628 15 6 0 1.118688 0.672292 -1.216975 16 6 0 1.118657 -0.672133 -1.217055 17 6 0 2.634969 -0.000048 0.363237 18 1 0 0.603958 1.449257 -1.739290 19 1 0 0.603891 -1.449013 -1.739462 20 1 0 2.385752 -0.000103 1.431626 21 1 0 3.704222 -0.000060 0.114140 22 8 0 2.017513 1.166155 -0.255385 23 8 0 2.017455 -1.166151 -0.255518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461768 0.000000 3 C 2.439767 1.341471 0.000000 4 C 2.918217 2.502181 1.499150 0.000000 5 C 2.502180 2.918216 2.574941 1.542708 0.000000 6 C 1.341471 2.439768 2.841025 2.574940 1.499149 7 H 3.444580 2.128119 1.089062 2.190661 3.541393 8 H 2.181265 1.087482 2.129567 3.500890 4.003685 9 H 1.087482 2.181265 3.388781 4.003685 3.500889 10 H 3.686104 3.204278 2.124171 1.113705 2.177994 11 H 3.706485 3.226476 2.131630 1.109796 2.178136 12 H 3.204125 3.685852 3.311049 2.178004 1.113710 13 H 3.226624 3.706733 3.318643 2.178131 1.109794 14 H 2.128118 3.444580 3.929942 3.541391 2.190662 15 C 3.765266 3.494426 3.305980 3.384401 3.677980 16 C 3.494552 3.765122 3.840428 3.678042 3.384265 17 C 5.103769 5.103651 4.554042 3.815243 3.815158 18 H 3.820077 3.217995 3.107558 3.624870 4.196447 19 H 3.218102 3.819931 4.229731 4.196469 3.624703 20 H 5.182362 5.182259 4.450204 3.407394 3.407341 21 H 6.113119 6.112998 5.585106 4.893285 4.893192 22 O 4.749070 4.375302 3.767806 3.442084 3.930057 23 O 4.375406 4.748932 4.563133 3.930083 3.441922 6 7 8 9 10 6 C 0.000000 7 H 3.929942 0.000000 8 H 3.388783 2.495500 0.000000 9 H 2.129567 4.301480 2.445873 0.000000 10 H 3.311263 2.504081 4.119715 4.746290 0.000000 11 H 3.318426 2.501305 4.142098 4.767090 1.773452 12 H 2.124155 4.203186 4.745989 4.119584 2.270899 13 H 2.131648 4.205302 4.767387 4.142227 2.883591 14 H 1.089062 5.018746 4.301481 2.495499 4.203429 15 C 3.840615 3.715555 4.024673 4.414575 2.865970 16 C 3.306149 4.533488 4.414322 4.024940 3.356601 17 C 4.554222 5.000996 5.905987 5.906210 2.959088 18 H 4.229909 3.296013 3.489968 4.389842 3.220215 19 H 3.107687 5.040737 4.389599 3.490246 4.117198 20 H 4.450375 4.902117 6.094123 6.094309 2.535578 21 H 5.585282 5.955873 6.852699 6.852937 3.984164 22 O 4.563331 3.994315 5.016450 5.556235 2.538230 23 O 3.767962 5.259229 5.556005 5.016684 3.426207 11 12 13 14 15 11 H 0.000000 12 H 2.883829 0.000000 13 H 2.276919 1.773450 0.000000 14 H 4.205054 2.504202 2.501192 0.000000 15 C 4.429368 3.356202 4.762230 4.533804 0.000000 16 C 4.762350 2.865479 4.429133 3.715897 1.344425 17 C 4.625682 2.958821 4.625366 5.001336 2.290898 18 H 4.617833 4.116836 5.284159 5.041016 1.068380 19 H 5.284172 3.219707 4.617595 3.296333 2.244536 20 H 4.023192 2.535488 4.022866 4.902431 3.012084 21 H 5.668807 3.983898 5.668462 5.956219 2.984779 22 O 4.304077 3.425932 4.881922 5.259555 1.405859 23 O 4.882076 2.537800 4.303698 3.994666 2.260985 16 17 18 19 20 16 C 0.000000 17 C 2.290900 0.000000 18 H 2.244535 3.262837 0.000000 19 H 1.068380 3.262839 2.898270 0.000000 20 H 3.012087 1.097071 3.915373 3.915376 0.000000 21 H 2.984779 1.097885 3.891961 3.891960 1.863902 22 O 2.260985 1.457386 2.068878 3.322636 2.083690 23 O 1.405861 1.457387 3.322636 2.068880 2.083691 21 22 23 21 H 0.000000 22 O 2.083649 0.000000 23 O 2.083650 2.332306 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8012907 0.7890179 0.7542883 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.5232424492 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000197 0.000000 -0.000167 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.582394770233E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.87D-04 Max=5.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.22D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.78D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.10D-08 Max=5.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.38D-08 NDo= 72 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 -0.000356175 -0.000012897 0.000095534 2 6 -0.000355888 0.000012853 0.000095362 3 6 -0.000212767 -0.000018477 -0.000034630 4 6 -0.000036959 0.000006814 -0.000152247 5 6 -0.000036775 -0.000006995 -0.000152441 6 6 -0.000213053 0.000018424 -0.000034306 7 1 -0.000017003 -0.000001881 -0.000002220 8 1 -0.000035144 -0.000002830 0.000023868 9 1 -0.000035168 0.000002853 0.000023945 10 1 -0.000014659 -0.000001857 -0.000024781 11 1 0.000013495 -0.000002248 -0.000018117 12 1 -0.000014753 0.000001900 -0.000024857 13 1 0.000013612 0.000002244 -0.000018223 14 1 -0.000017056 0.000001879 -0.000002162 15 6 0.000130906 0.000000915 0.000137546 16 6 0.000130883 -0.000000821 0.000137536 17 6 0.000325620 0.000000022 -0.000073704 18 1 0.000008057 -0.000002323 0.000019864 19 1 0.000008054 0.000002333 0.000019863 20 1 0.000039623 0.000000003 -0.000010877 21 1 0.000016753 0.000000000 -0.000015672 22 8 0.000329235 -0.000006702 0.000005343 23 8 0.000329161 0.000006791 0.000005377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356175 RMS 0.000109383 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019734954 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.33761 # 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 -2.337495 -0.730801 -0.604766 2 6 0 -2.337330 0.730970 -0.604731 3 6 0 -1.700559 1.420504 0.353707 4 6 0 -0.934208 0.771231 1.466624 5 6 0 -0.934139 -0.771480 1.466420 6 6 0 -1.700790 -1.420526 0.353579 7 1 0 -1.699387 2.509364 0.374633 8 1 0 -2.884427 1.223100 -1.405442 9 1 0 -2.884782 -1.222768 -1.405448 10 1 0 0.117126 1.135256 1.415829 11 1 0 -1.334469 1.138150 2.434530 12 1 0 0.117211 -1.135409 1.415160 13 1 0 -1.334021 -1.138684 2.434371 14 1 0 -1.699860 -2.509387 0.374448 15 6 0 1.123871 0.672292 -1.211488 16 6 0 1.123839 -0.672129 -1.211569 17 6 0 2.648856 -0.000047 0.360385 18 1 0 0.606228 1.449235 -1.731004 19 1 0 0.606159 -1.448985 -1.731177 20 1 0 2.405154 -0.000102 1.430049 21 1 0 3.716772 -0.000060 0.105637 22 8 0 2.028086 1.166150 -0.254970 23 8 0 2.028026 -1.166143 -0.255103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461772 0.000000 3 C 2.439769 1.341469 0.000000 4 C 2.918214 2.502176 1.499144 0.000000 5 C 2.502174 2.918213 2.574941 1.542710 0.000000 6 C 1.341469 2.439770 2.841030 2.574940 1.499143 7 H 3.444572 2.128100 1.089061 2.190673 3.541403 8 H 2.181272 1.087495 2.129582 3.500901 4.003694 9 H 1.087495 2.181271 3.388790 4.003694 3.500899 10 H 3.686481 3.204756 2.124487 1.113731 2.177925 11 H 3.706260 3.226241 2.131565 1.109811 2.178116 12 H 3.204590 3.686205 3.311142 2.177936 1.113737 13 H 3.226404 3.706532 3.318577 2.178109 1.109808 14 H 2.128100 3.444572 3.929946 3.541401 2.190674 15 C 3.783893 3.514472 3.314674 3.379018 3.673020 16 C 3.514611 3.783732 3.847912 3.673086 3.378871 17 C 5.131201 5.131071 4.575525 3.828444 3.828352 18 H 3.832294 3.232481 3.109359 3.613511 4.186625 19 H 3.232599 3.832130 4.231036 4.186648 3.613331 20 H 5.212209 5.212097 4.475881 3.427482 3.427423 21 H 6.139447 6.139314 5.605981 4.907015 4.906913 22 O 4.772743 4.400973 3.786552 3.448918 3.936034 23 O 4.401086 4.772590 4.578618 3.936063 3.448742 6 7 8 9 10 6 C 0.000000 7 H 3.929947 0.000000 8 H 3.388792 2.495489 0.000000 9 H 2.129582 4.301472 2.445868 0.000000 10 H 3.311377 2.504392 4.120268 4.746718 0.000000 11 H 3.318339 2.501313 4.141856 4.766848 1.773383 12 H 2.124471 4.203224 4.746388 4.120125 2.270665 13 H 2.131584 4.205267 4.767174 4.141997 2.883411 14 H 1.089061 5.018751 4.301473 2.495488 4.203491 15 C 3.848121 3.723090 4.050613 4.438263 2.851432 16 C 3.314863 4.539663 4.437981 4.050906 3.344149 17 C 4.575722 5.020415 5.935610 5.935855 2.968592 18 H 4.231235 3.297491 3.513090 4.408259 3.200057 19 H 3.109507 5.041677 4.407985 3.513396 4.101354 20 H 4.476067 4.925300 6.125023 6.125225 2.554274 21 H 5.606174 5.975312 6.881520 6.881781 3.995373 22 O 4.578836 4.011817 5.045752 5.582723 2.538561 23 O 3.786723 5.272526 5.582469 5.046007 3.426368 11 12 13 14 15 11 H 0.000000 12 H 2.883671 0.000000 13 H 2.276835 1.773380 0.000000 14 H 4.204994 2.504525 2.501189 0.000000 15 C 4.421980 3.343715 4.755329 4.540015 0.000000 16 C 4.755463 2.850900 4.421722 3.723472 1.344421 17 C 4.632974 2.968303 4.632626 5.020788 2.290940 18 H 4.605948 4.100960 5.273732 5.041990 1.068406 19 H 5.273749 3.199506 4.605690 3.297853 2.244531 20 H 4.036011 2.554178 4.035650 4.925641 3.011895 21 H 5.677526 3.995085 5.677146 5.975691 2.984964 22 O 4.305922 3.426069 4.883501 5.272885 1.405854 23 O 4.883673 2.538097 4.305507 4.012203 2.260976 16 17 18 19 20 16 C 0.000000 17 C 2.290941 0.000000 18 H 2.244531 3.262922 0.000000 19 H 1.068406 3.262923 2.898220 0.000000 20 H 3.011898 1.097073 3.915222 3.915226 0.000000 21 H 2.984964 1.097880 3.892196 3.892195 1.863977 22 O 2.260976 1.457407 2.068935 3.322649 2.083654 23 O 1.405855 1.457407 3.322648 2.068936 2.083654 21 22 23 21 H 0.000000 22 O 2.083685 0.000000 23 O 2.083686 2.332293 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077919 0.7836606 0.7482738 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2348145119 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000189 0.000000 -0.000175 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.583056863686E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.86D-04 Max=5.20D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.77D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.06D-08 Max=5.93D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.25D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.36D-08 NDo= 72 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 -0.000324824 -0.000013725 0.000092101 2 6 -0.000324522 0.000013673 0.000091920 3 6 -0.000193470 -0.000019607 -0.000034740 4 6 -0.000030894 0.000006999 -0.000144340 5 6 -0.000030741 -0.000007193 -0.000144517 6 6 -0.000193772 0.000019544 -0.000034369 7 1 -0.000015285 -0.000001988 -0.000002255 8 1 -0.000031365 -0.000002973 0.000023594 9 1 -0.000031386 0.000003000 0.000023679 10 1 -0.000014575 -0.000001812 -0.000022949 11 1 0.000013154 -0.000002322 -0.000018287 12 1 -0.000014680 0.000001853 -0.000023020 13 1 0.000013270 0.000002323 -0.000018399 14 1 -0.000015340 0.000001984 -0.000002192 15 6 0.000120258 0.000000891 0.000127005 16 6 0.000120231 -0.000000774 0.000126988 17 6 0.000294254 0.000000021 -0.000066426 18 1 0.000007742 -0.000002282 0.000018382 19 1 0.000007740 0.000002294 0.000018377 20 1 0.000036172 0.000000000 -0.000010812 21 1 0.000014061 0.000000000 -0.000014030 22 8 0.000297018 -0.000006696 0.000007149 23 8 0.000296953 0.000006791 0.000007141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324824 RMS 0.000099818 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022510830 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.59534 # 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 -2.353121 -0.730805 -0.601279 2 6 0 -2.352941 0.730971 -0.601255 3 6 0 -1.709218 1.420505 0.352525 4 6 0 -0.935371 0.771230 1.460234 5 6 0 -0.935295 -0.771483 1.460023 6 6 0 -1.709468 -1.420530 0.352410 7 1 0 -1.707816 2.509365 0.373351 8 1 0 -2.905673 1.223097 -1.398106 9 1 0 -2.906059 -1.222768 -1.398087 10 1 0 0.115678 1.135166 1.402854 11 1 0 -1.329292 1.138089 2.430780 12 1 0 0.115771 -1.135311 1.402141 13 1 0 -1.328800 -1.138640 2.430621 14 1 0 -1.708329 -2.509391 0.373194 15 6 0 1.129117 0.672294 -1.206023 16 6 0 1.129084 -0.672124 -1.206106 17 6 0 2.662613 -0.000046 0.357604 18 1 0 0.608645 1.449214 -1.722793 19 1 0 0.608574 -1.448956 -1.722969 20 1 0 2.424389 -0.000102 1.428503 21 1 0 3.729171 -0.000059 0.097252 22 8 0 2.038569 1.166146 -0.254491 23 8 0 2.038507 -1.166135 -0.254625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461776 0.000000 3 C 2.439772 1.341467 0.000000 4 C 2.918212 2.502171 1.499138 0.000000 5 C 2.502170 2.918211 2.574941 1.542713 0.000000 6 C 1.341467 2.439773 2.841035 2.574939 1.499137 7 H 3.444564 2.128081 1.089060 2.190685 3.541414 8 H 2.181279 1.087507 2.129596 3.500911 4.003703 9 H 1.087507 2.181279 3.388800 4.003703 3.500909 10 H 3.686918 3.205294 2.124819 1.113754 2.177871 11 H 3.705991 3.225963 2.131489 1.109828 2.178088 12 H 3.205112 3.686617 3.311265 2.177883 1.113759 13 H 3.226141 3.706290 3.318497 2.178081 1.109825 14 H 2.128080 3.444564 3.929950 3.541411 2.190686 15 C 3.802681 3.534674 3.323408 3.373549 3.667982 16 C 3.534828 3.802502 3.855436 3.668054 3.373392 17 C 5.158590 5.158448 4.596836 3.841374 3.841273 18 H 3.844780 3.247263 3.111312 3.602126 4.176789 19 H 3.247394 3.844593 4.232451 4.176814 3.601936 20 H 5.241998 5.241876 4.501395 3.447311 3.447245 21 H 6.165729 6.165583 5.626655 4.920424 4.920313 22 O 4.796418 4.426622 3.805138 3.455511 3.941805 23 O 4.426745 4.796246 4.593994 3.941837 3.455324 6 7 8 9 10 6 C 0.000000 7 H 3.929951 0.000000 8 H 3.388801 2.495476 0.000000 9 H 2.129596 4.301464 2.445865 0.000000 10 H 3.311521 2.504682 4.120882 4.747212 0.000000 11 H 3.318235 2.501338 4.141565 4.766557 1.773295 12 H 2.124802 4.203278 4.746851 4.120726 2.270477 13 H 2.131509 4.205229 4.766915 4.141719 2.883229 14 H 1.089060 5.018756 4.301465 2.495475 4.203569 15 C 3.855671 3.730609 4.076740 4.462152 2.836821 16 C 3.323622 4.545829 4.461837 4.077063 3.331661 17 C 4.597053 5.039647 5.965266 5.965535 2.977941 18 H 4.232676 3.299050 3.536521 4.426970 3.179829 19 H 3.111484 5.042671 4.426662 3.536857 4.085512 20 H 4.501596 4.948322 6.155931 6.156152 2.572865 21 H 5.626868 5.994521 6.910381 6.910668 4.006328 22 O 4.594236 4.029122 5.075098 5.609284 2.538752 23 O 3.805329 5.285697 5.609000 5.075376 3.426440 11 12 13 14 15 11 H 0.000000 12 H 2.883514 0.000000 13 H 2.276729 1.773292 0.000000 14 H 4.204931 2.504828 2.501202 0.000000 15 C 4.414417 3.331191 4.748265 4.546224 0.000000 16 C 4.748413 2.836247 4.414138 3.731038 1.344419 17 C 4.639904 2.977631 4.639522 5.040058 2.290978 18 H 4.593970 4.085084 5.263224 5.043023 1.068432 19 H 5.263246 3.179237 4.593695 3.299464 2.244527 20 H 4.048476 2.572764 4.048078 4.948693 3.011739 21 H 5.685841 4.006020 5.685424 5.994939 2.985107 22 O 4.307429 3.426118 4.884776 5.286095 1.405847 23 O 4.884968 2.538255 4.306978 4.029549 2.260967 16 17 18 19 20 16 C 0.000000 17 C 2.290980 0.000000 18 H 2.244526 3.263004 0.000000 19 H 1.068432 3.263005 2.898170 0.000000 20 H 3.011742 1.097075 3.915113 3.915117 0.000000 21 H 2.985107 1.097875 3.892382 3.892382 1.864051 22 O 2.260967 1.457428 2.068990 3.322660 2.083617 23 O 1.405849 1.457428 3.322660 2.068992 2.083617 21 22 23 21 H 0.000000 22 O 2.083721 0.000000 23 O 2.083722 2.332281 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144258 0.7783765 0.7423407 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.9510220696 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.583659523566E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.85D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=7.02D-08 Max=5.88D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=2.33D-08 NDo= 72 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 -0.000293970 -0.000014325 0.000088461 2 6 -0.000293648 0.000014264 0.000088272 3 6 -0.000175925 -0.000020417 -0.000033435 4 6 -0.000027758 0.000007070 -0.000134016 5 6 -0.000027638 -0.000007276 -0.000134169 6 6 -0.000176235 0.000020344 -0.000033022 7 1 -0.000013745 -0.000002062 -0.000002176 8 1 -0.000027625 -0.000003070 0.000023081 9 1 -0.000027641 0.000003100 0.000023173 10 1 -0.000014532 -0.000001751 -0.000020866 11 1 0.000012410 -0.000002356 -0.000018099 12 1 -0.000014649 0.000001788 -0.000020932 13 1 0.000012521 0.000002362 -0.000018221 14 1 -0.000013801 0.000002057 -0.000002105 15 6 0.000112030 0.000000861 0.000113963 16 6 0.000112001 -0.000000716 0.000113929 17 6 0.000263764 0.000000016 -0.000058951 18 1 0.000007592 -0.000002166 0.000016547 19 1 0.000007588 0.000002180 0.000016539 20 1 0.000032539 -0.000000001 -0.000010410 21 1 0.000011840 0.000000001 -0.000012256 22 8 0.000267469 -0.000006462 0.000007372 23 8 0.000267414 0.000006559 0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293970 RMS 0.000090578 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025319297 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 11.85307 # 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 -2.368806 -0.730809 -0.597664 2 6 0 -2.368610 0.730971 -0.597651 3 6 0 -1.717870 1.420504 0.351352 4 6 0 -0.936535 0.771228 1.453782 5 6 0 -0.936452 -0.771487 1.453565 6 6 0 -1.718143 -1.420534 0.351253 7 1 0 -1.716192 2.509366 0.372042 8 1 0 -2.926999 1.223095 -1.390565 9 1 0 -2.927420 -1.222770 -1.390520 10 1 0 0.114178 1.135095 1.389840 11 1 0 -1.324102 1.138019 2.426930 12 1 0 0.114275 -1.135236 1.389082 13 1 0 -1.323564 -1.138585 2.426774 14 1 0 -1.716750 -2.509396 0.371919 15 6 0 1.134548 0.672298 -1.200702 16 6 0 1.134513 -0.672120 -1.200787 17 6 0 2.676218 -0.000046 0.354917 18 1 0 0.611374 1.449194 -1.714824 19 1 0 0.611301 -1.448926 -1.715005 20 1 0 2.443317 -0.000103 1.426988 21 1 0 3.741430 -0.000059 0.089128 22 8 0 2.049010 1.166142 -0.253993 23 8 0 2.048946 -1.166128 -0.254131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461780 0.000000 3 C 2.439774 1.341464 0.000000 4 C 2.918209 2.502167 1.499132 0.000000 5 C 2.502165 2.918209 2.574940 1.542715 0.000000 6 C 1.341464 2.439775 2.841039 2.574938 1.499131 7 H 3.444556 2.128061 1.089059 2.190696 3.541423 8 H 2.181287 1.087518 2.129609 3.500920 4.003712 9 H 1.087519 2.181287 3.388809 4.003712 3.500919 10 H 3.687408 3.205881 2.125163 1.113771 2.177829 11 H 3.705684 3.225644 2.131403 1.109847 2.178055 12 H 3.205684 3.687079 3.311412 2.177842 1.113777 13 H 3.225839 3.706010 3.318402 2.178047 1.109844 14 H 2.128060 3.444556 3.929955 3.541421 2.190697 15 C 3.821760 3.555169 3.332412 3.368302 3.663152 16 C 3.555340 3.821558 3.863198 3.663227 3.368138 17 C 5.185913 5.185756 4.618007 3.854135 3.854029 18 H 3.857711 3.262549 3.113725 3.591062 4.167239 19 H 3.262696 3.857500 4.234206 4.167265 3.590864 20 H 5.271591 5.271459 4.526654 3.466854 3.466783 21 H 6.191983 6.191822 5.647187 4.933612 4.933495 22 O 4.820128 4.452285 3.823680 3.462071 3.947549 23 O 4.452420 4.819937 4.609358 3.947583 3.461873 6 7 8 9 10 6 C 0.000000 7 H 3.929955 0.000000 8 H 3.388811 2.495462 0.000000 9 H 2.129609 4.301457 2.445865 0.000000 10 H 3.311692 2.504952 4.121547 4.747762 0.000000 11 H 3.318117 2.501378 4.141231 4.766223 1.773192 12 H 2.125144 4.203344 4.747368 4.121378 2.270331 13 H 2.131426 4.205190 4.766615 4.141398 2.883046 14 H 1.089059 5.018762 4.301458 2.495460 4.203662 15 C 3.863464 3.738323 4.103119 4.486300 2.822454 16 C 3.332656 4.552160 4.485948 4.103476 3.319406 17 C 4.618248 5.058726 5.994900 5.995195 2.987250 18 H 4.234462 3.300991 3.560386 4.446080 3.159874 19 H 3.113927 5.043914 4.445731 3.560756 4.069934 20 H 4.526873 4.971103 6.186688 6.186928 2.591321 21 H 5.647423 6.013559 6.939275 6.939592 4.017137 22 O 4.609627 4.046346 5.104479 5.635907 2.539041 23 O 3.823894 5.298831 5.635591 5.104782 3.426601 11 12 13 14 15 11 H 0.000000 12 H 2.883356 0.000000 13 H 2.276604 1.773189 0.000000 14 H 4.204864 2.505112 2.501229 0.000000 15 C 4.406991 3.318902 4.741328 4.552605 0.000000 16 C 4.741489 2.821840 4.406692 3.738808 1.344417 17 C 4.646610 2.986923 4.646194 5.059179 2.291014 18 H 4.582251 4.069474 5.252944 5.044313 1.068457 19 H 5.252971 3.159239 4.581960 3.301465 2.244523 20 H 4.060622 2.591217 4.060186 4.971507 3.011603 21 H 5.693870 4.016810 5.693417 6.014022 2.985223 22 O 4.308831 3.426257 4.885953 5.299273 1.405839 23 O 4.886167 2.538514 4.308344 4.046822 2.260958 16 17 18 19 20 16 C 0.000000 17 C 2.291016 0.000000 18 H 2.244522 3.263082 0.000000 19 H 1.068457 3.263084 2.898120 0.000000 20 H 3.011606 1.097077 3.915030 3.915034 0.000000 21 H 2.985223 1.097870 3.892534 3.892533 1.864126 22 O 2.260958 1.457449 2.069044 3.322672 2.083579 23 O 1.405841 1.457449 3.322671 2.069046 2.083579 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083757 2.332270 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8211118 0.7731188 0.7364600 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6677041756 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000184 0.000000 -0.000181 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.584204032756E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.84D-04 Max=5.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.18D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.73D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.98D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=2.31D-08 NDo= 72 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 -0.000263650 -0.000014708 0.000084445 2 6 -0.000263317 0.000014638 0.000084256 3 6 -0.000159720 -0.000020902 -0.000031033 4 6 -0.000026692 0.000007044 -0.000121890 5 6 -0.000026606 -0.000007259 -0.000122025 6 6 -0.000160037 0.000020819 -0.000030568 7 1 -0.000012350 -0.000002109 -0.000002006 8 1 -0.000023964 -0.000003118 0.000022324 9 1 -0.000023977 0.000003152 0.000022425 10 1 -0.000014477 -0.000001680 -0.000018635 11 1 0.000011374 -0.000002352 -0.000017612 12 1 -0.000014605 0.000001713 -0.000018692 13 1 0.000011478 0.000002363 -0.000017737 14 1 -0.000012406 0.000002101 -0.000001929 15 6 0.000105393 0.000000838 0.000099232 16 6 0.000105382 -0.000000668 0.000099170 17 6 0.000234221 0.000000010 -0.000051325 18 1 0.000007519 -0.000001987 0.000014451 19 1 0.000007516 0.000002003 0.000014439 20 1 0.000028797 -0.000000002 -0.000009677 21 1 0.000010079 0.000000001 -0.000010435 22 8 0.000240048 -0.000006008 0.000006461 23 8 0.000239991 0.000006112 0.000006361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263650 RMS 0.000081616 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028183154 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.11080 # 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 -2.384545 -0.730815 -0.593906 2 6 0 -2.384331 0.730971 -0.593908 3 6 0 -1.726566 1.420504 0.350236 4 6 0 -0.937799 0.771226 1.447352 5 6 0 -0.937710 -0.771490 1.447129 6 6 0 -1.726865 -1.420539 0.350157 7 1 0 -1.724572 2.509366 0.370759 8 1 0 -2.948356 1.223093 -1.382838 9 1 0 -2.948816 -1.222774 -1.382762 10 1 0 0.112528 1.135041 1.376905 11 1 0 -1.319035 1.137941 2.423050 12 1 0 0.112628 -1.135179 1.376101 13 1 0 -1.318451 -1.138521 2.422897 14 1 0 -1.725182 -2.509402 0.370677 15 6 0 1.140274 0.672303 -1.195637 16 6 0 1.140239 -0.672114 -1.195726 17 6 0 2.689650 -0.000045 0.352352 18 1 0 0.614572 1.449177 -1.707258 19 1 0 0.614497 -1.448895 -1.707448 20 1 0 2.461802 -0.000105 1.425509 21 1 0 3.753556 -0.000059 0.081406 22 8 0 2.059451 1.166140 -0.253518 23 8 0 2.059385 -1.166121 -0.253661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461785 0.000000 3 C 2.439777 1.341461 0.000000 4 C 2.918207 2.502162 1.499126 0.000000 5 C 2.502160 2.918207 2.574938 1.542717 0.000000 6 C 1.341461 2.439778 2.841043 2.574936 1.499125 7 H 3.444548 2.128040 1.089058 2.190706 3.541432 8 H 2.181296 1.087529 2.129621 3.500928 4.003720 9 H 1.087529 2.181296 3.388819 4.003719 3.500926 10 H 3.687938 3.206506 2.125513 1.113782 2.177796 11 H 3.705344 3.225293 2.131310 1.109868 2.178017 12 H 3.206292 3.687581 3.311578 2.177810 1.113789 13 H 3.225504 3.705700 3.318296 2.178008 1.109864 14 H 2.128039 3.444549 3.929959 3.541430 2.190707 15 C 3.841245 3.576081 3.341901 3.363564 3.658794 16 C 3.576273 3.841018 3.871384 3.658870 3.363396 17 C 5.213145 5.212972 4.639066 3.866817 3.866705 18 H 3.871255 3.278534 3.116894 3.580647 4.158257 19 H 3.278699 3.871015 4.236518 4.158284 3.580444 20 H 5.300854 5.300710 4.551568 3.486075 3.485999 21 H 6.218226 6.218047 5.667628 4.946666 4.946543 22 O 4.843904 4.477995 3.842284 3.468779 3.953428 23 O 4.478143 4.843690 4.624796 3.953463 3.468573 6 7 8 9 10 6 C 0.000000 7 H 3.929960 0.000000 8 H 3.388820 2.495445 0.000000 9 H 2.129621 4.301451 2.445867 0.000000 10 H 3.311883 2.505202 4.122250 4.748356 0.000000 11 H 3.317985 2.501433 4.140859 4.765854 1.773076 12 H 2.125493 4.203419 4.747927 4.122067 2.270221 13 H 2.131334 4.205150 4.766281 4.141042 2.882861 14 H 1.089058 5.018768 4.301452 2.495443 4.203765 15 C 3.871686 3.746430 4.129807 4.510764 2.808623 16 C 3.342181 4.558819 4.510369 4.130203 3.307632 17 C 4.639333 5.077681 6.024455 6.024781 2.996613 18 H 4.236809 3.303596 3.584804 4.465686 3.140508 19 H 3.117133 5.045594 4.465290 3.585213 4.054865 20 H 4.551807 4.993564 6.217141 6.217403 2.609600 21 H 5.667892 6.032481 6.968194 6.968544 4.027885 22 O 4.625097 4.063596 5.133882 5.662583 2.539637 23 O 3.842526 5.312009 5.662230 5.134214 3.427002 11 12 13 14 15 11 H 0.000000 12 H 2.883199 0.000000 13 H 2.276462 1.773071 0.000000 14 H 4.204795 2.505376 2.501270 0.000000 15 C 4.399990 3.307096 4.734787 4.559323 0.000000 16 C 4.734961 2.807972 4.399673 3.746983 1.344417 17 C 4.653209 2.996270 4.652759 5.078184 2.291045 18 H 4.571120 4.054374 5.243181 5.046049 1.068481 19 H 5.243212 3.139835 4.570817 3.304145 2.244520 20 H 4.072464 2.609494 4.071989 4.994005 3.011474 21 H 5.701712 4.027542 5.701223 6.032997 2.985323 22 O 4.310334 3.426638 4.887217 5.312502 1.405828 23 O 4.887453 2.539083 4.309815 4.064129 2.260948 16 17 18 19 20 16 C 0.000000 17 C 2.291047 0.000000 18 H 2.244520 3.263156 0.000000 19 H 1.068481 3.263158 2.898072 0.000000 20 H 3.011478 1.097078 3.914960 3.914965 0.000000 21 H 2.985323 1.097865 3.892663 3.892661 1.864200 22 O 2.260948 1.457469 2.069093 3.322682 2.083541 23 O 1.405830 1.457470 3.322681 2.069095 2.083542 21 22 23 21 H 0.000000 22 O 2.083791 0.000000 23 O 2.083792 2.332261 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8277698 0.7678474 0.7306074 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.3811097899 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000186 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.584691790168E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.83D-04 Max=5.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.65D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.72D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.93D-08 Max=5.79D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.28D-08 NDo= 72 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 -0.000234029 -0.000014854 0.000079966 2 6 -0.000233686 0.000014779 0.000079769 3 6 -0.000144505 -0.000021074 -0.000027871 4 6 -0.000026824 0.000006935 -0.000108685 5 6 -0.000026768 -0.000007158 -0.000108795 6 6 -0.000144829 0.000020976 -0.000027363 7 1 -0.000011068 -0.000002124 -0.000001770 8 1 -0.000020426 -0.000003123 0.000021352 9 1 -0.000020436 0.000003159 0.000021458 10 1 -0.000014367 -0.000001609 -0.000016360 11 1 0.000010170 -0.000002317 -0.000016894 12 1 -0.000014504 0.000001639 -0.000016411 13 1 0.000010270 0.000002334 -0.000017024 14 1 -0.000011122 0.000002116 -0.000001684 15 6 0.000099581 0.000000815 0.000083630 16 6 0.000099565 -0.000000619 0.000083554 17 6 0.000205757 0.000000002 -0.000043653 18 1 0.000007444 -0.000001752 0.000012208 19 1 0.000007442 0.000001768 0.000012190 20 1 0.000025036 -0.000000004 -0.000008644 21 1 0.000008729 0.000000002 -0.000008631 22 8 0.000214308 -0.000005371 0.000004907 23 8 0.000214263 0.000005477 0.000004755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234029 RMS 0.000072937 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031155437 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 12.36853 # 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 -2.400329 -0.730821 -0.589996 2 6 0 -2.400094 0.730970 -0.590015 3 6 0 -1.735347 1.420503 0.349220 4 6 0 -0.939241 0.771224 1.441012 5 6 0 -0.939148 -0.771494 1.440785 6 6 0 -1.735676 -1.420544 0.349166 7 1 0 -1.733007 2.509366 0.369549 8 1 0 -2.969700 1.223091 -1.374940 9 1 0 -2.970204 -1.222780 -1.374828 10 1 0 0.110655 1.135002 1.364143 11 1 0 -1.314197 1.137857 2.419197 12 1 0 0.110755 -1.135139 1.363290 13 1 0 -1.313566 -1.138451 2.419050 14 1 0 -1.733678 -2.509408 0.369516 15 6 0 1.146393 0.672311 -1.190935 16 6 0 1.146357 -0.672108 -1.191030 17 6 0 2.702879 -0.000046 0.349942 18 1 0 0.618376 1.449164 -1.700247 19 1 0 0.618300 -1.448863 -1.700449 20 1 0 2.479706 -0.000109 1.424083 21 1 0 3.765553 -0.000058 0.074226 22 8 0 2.069922 1.166139 -0.253097 23 8 0 2.069853 -1.166115 -0.253250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461791 0.000000 3 C 2.439779 1.341457 0.000000 4 C 2.918204 2.502156 1.499119 0.000000 5 C 2.502154 2.918204 2.574936 1.542718 0.000000 6 C 1.341457 2.439780 2.841047 2.574934 1.499118 7 H 3.444540 2.128019 1.089056 2.190716 3.541441 8 H 2.181306 1.087539 2.129631 3.500934 4.003726 9 H 1.087539 2.181305 3.388828 4.003725 3.500932 10 H 3.688494 3.207154 2.125864 1.113788 2.177771 11 H 3.704980 3.224916 2.131211 1.109890 2.177975 12 H 3.206921 3.688106 3.311757 2.177786 1.113795 13 H 3.225147 3.705368 3.318183 2.177965 1.109887 14 H 2.128018 3.444541 3.929964 3.541438 2.190717 15 C 3.861237 3.597516 3.352058 3.359584 3.655134 16 C 3.597732 3.860980 3.880155 3.655212 3.359413 17 C 5.240253 5.240061 4.660022 3.879475 3.879359 18 H 3.885560 3.295388 3.121081 3.571174 4.150095 19 H 3.295575 3.885285 4.239582 4.150121 3.570970 20 H 5.329653 5.329496 4.576040 3.504917 3.504836 21 H 6.244462 6.244263 5.688015 4.959643 4.959516 22 O 4.867762 4.503769 3.861030 3.475777 3.959565 23 O 4.503933 4.867522 4.640378 3.959602 3.475567 6 7 8 9 10 6 C 0.000000 7 H 3.929965 0.000000 8 H 3.388830 2.495427 0.000000 9 H 2.129630 4.301444 2.445871 0.000000 10 H 3.312088 2.505431 4.122974 4.748977 0.000000 11 H 3.317844 2.501499 4.140462 4.765458 1.772950 12 H 2.125844 4.203498 4.748511 4.122776 2.270141 13 H 2.131237 4.205111 4.765923 4.140661 2.882676 14 H 1.089056 5.018775 4.301445 2.495425 4.203876 15 C 3.880500 3.755107 4.156854 4.535588 2.795579 16 C 3.352384 4.565953 4.535144 4.157294 3.296548 17 C 4.660320 5.096530 6.053878 6.054237 3.006088 18 H 4.239915 3.307127 3.609878 4.485877 3.122012 19 H 3.121367 5.047883 4.485425 3.610333 4.040518 20 H 4.576301 5.015622 6.247142 6.247427 2.627637 21 H 5.688311 6.051329 6.997128 6.997515 4.038629 22 O 4.640714 4.080958 5.163290 5.689295 2.540701 23 O 3.861307 5.325297 5.688900 5.163654 3.427762 11 12 13 14 15 11 H 0.000000 12 H 2.883043 0.000000 13 H 2.276308 1.772944 0.000000 14 H 4.204724 2.505621 2.501322 0.000000 15 C 4.393665 3.295980 4.728874 4.566526 0.000000 16 C 4.729063 2.794891 4.393333 3.755740 1.344419 17 C 4.659779 3.005730 4.659292 5.097090 2.291073 18 H 4.560873 4.039995 5.234191 5.048403 1.068504 19 H 5.234229 3.121302 4.560563 3.307766 2.244519 20 H 4.083984 2.627531 4.083466 5.016104 3.011344 21 H 5.709430 4.038271 5.708903 6.051907 2.985416 22 O 4.312101 3.427378 4.888711 5.325849 1.405814 23 O 4.888972 2.540123 4.311551 4.081559 2.260938 16 17 18 19 20 16 C 0.000000 17 C 2.291075 0.000000 18 H 2.244518 3.263225 0.000000 19 H 1.068504 3.263226 2.898027 0.000000 20 H 3.011348 1.097080 3.914892 3.914898 0.000000 21 H 2.985416 1.097859 3.892778 3.892776 1.864273 22 O 2.260938 1.457490 2.069138 3.322690 2.083505 23 O 1.405816 1.457491 3.322690 2.069140 2.083505 21 22 23 21 H 0.000000 22 O 2.083824 0.000000 23 O 2.083825 2.332254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8343239 0.7625321 0.7247664 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.0882163349 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000192 0.000000 -0.000174 Rot= 1.000000 0.000000 -0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.585124567834E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.82D-04 Max=5.10D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.18D-08 Max=1.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.26D-08 NDo= 72 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 -0.000205360 -0.000014790 0.000075017 2 6 -0.000205001 0.000014710 0.000074825 3 6 -0.000129987 -0.000020967 -0.000024327 4 6 -0.000027340 0.000006775 -0.000095155 5 6 -0.000027305 -0.000007008 -0.000095250 6 6 -0.000130308 0.000020856 -0.000023758 7 1 -0.000009870 -0.000002113 -0.000001498 8 1 -0.000017062 -0.000003087 0.000020205 9 1 -0.000017064 0.000003130 0.000020320 10 1 -0.000014174 -0.000001546 -0.000014143 11 1 0.000008923 -0.000002262 -0.000016031 12 1 -0.000014322 0.000001576 -0.000014190 13 1 0.000009021 0.000002283 -0.000016171 14 1 -0.000009925 0.000002104 -0.000001404 15 6 0.000093900 0.000000783 0.000068019 16 6 0.000093888 -0.000000565 0.000067925 17 6 0.000178543 -0.000000001 -0.000036062 18 1 0.000007297 -0.000001473 0.000009932 19 1 0.000007294 0.000001492 0.000009908 20 1 0.000021350 -0.000000007 -0.000007374 21 1 0.000007722 0.000000003 -0.000006911 22 8 0.000189913 -0.000004594 0.000003166 23 8 0.000189867 0.000004701 0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205360 RMS 0.000064580 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034339300 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.62625 # 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 -2.416150 -0.730828 -0.585926 2 6 0 -2.415890 0.730968 -0.585966 3 6 0 -1.744239 1.420501 0.348338 4 6 0 -0.940909 0.771221 1.434815 5 6 0 -0.940811 -0.771498 1.434584 6 6 0 -1.744604 -1.420551 0.348315 7 1 0 -1.741533 2.509366 0.368451 8 1 0 -2.990994 1.223089 -1.366885 9 1 0 -2.991549 -1.222788 -1.366729 10 1 0 0.108513 1.134973 1.351611 11 1 0 -1.309651 1.137769 2.415418 12 1 0 0.108613 -1.135110 1.350705 13 1 0 -1.308965 -1.138375 2.415280 14 1 0 -1.742276 -2.509416 0.368479 15 6 0 1.152981 0.672322 -1.186688 16 6 0 1.152944 -0.672101 -1.186790 17 6 0 2.715865 -0.000046 0.347729 18 1 0 0.622900 1.449156 -1.693926 19 1 0 0.622823 -1.448830 -1.694146 20 1 0 2.496892 -0.000116 1.422736 21 1 0 3.777411 -0.000058 0.067725 22 8 0 2.080434 1.166140 -0.252751 23 8 0 2.080363 -1.166109 -0.252917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461796 0.000000 3 C 2.439781 1.341453 0.000000 4 C 2.918199 2.502149 1.499112 0.000000 5 C 2.502147 2.918199 2.574934 1.542719 0.000000 6 C 1.341453 2.439783 2.841052 2.574932 1.499111 7 H 3.444533 2.127997 1.089054 2.190726 3.541449 8 H 2.181315 1.087549 2.129638 3.500937 4.003730 9 H 1.087549 2.181315 3.388837 4.003730 3.500935 10 H 3.689063 3.207809 2.126211 1.113789 2.177751 11 H 3.704600 3.224525 2.131109 1.109914 2.177930 12 H 3.207556 3.688639 3.311941 2.177767 1.113796 13 H 3.224778 3.705025 3.318066 2.177920 1.109910 14 H 2.127996 3.444533 3.929969 3.541446 2.190727 15 C 3.881809 3.619551 3.363028 3.356551 3.652348 16 C 3.619795 3.881516 3.889636 3.652426 3.356381 17 C 5.267194 5.266980 4.680864 3.892121 3.892001 18 H 3.900746 3.313249 3.126501 3.562880 4.142954 19 H 3.313463 3.900431 4.243559 4.142981 3.562680 20 H 5.357858 5.357686 4.599965 3.523292 3.523205 21 H 6.270684 6.270461 5.708358 4.972560 4.972428 22 O 4.891703 4.529607 3.879965 3.483153 3.966039 23 O 4.529790 4.891433 4.656140 3.966078 3.482940 6 7 8 9 10 6 C 0.000000 7 H 3.929970 0.000000 8 H 3.388839 2.495406 0.000000 9 H 2.129638 4.301438 2.445877 0.000000 10 H 3.312303 2.505640 4.123703 4.749610 0.000000 11 H 3.317695 2.501574 4.140050 4.765045 1.772817 12 H 2.126189 4.203579 4.749102 4.123487 2.270084 13 H 2.131138 4.205073 4.765554 4.140267 2.882490 14 H 1.089054 5.018782 4.301439 2.495404 4.203991 15 C 3.890032 3.764492 4.184298 4.560810 2.783508 16 C 3.363408 4.573675 4.560307 4.184789 3.286310 17 C 4.681199 5.115270 6.083108 6.083506 3.015681 18 H 4.243942 3.311796 3.635697 4.506727 3.104609 19 H 3.126845 5.050922 4.506210 3.636205 4.027058 20 H 4.600251 5.037189 6.276552 6.276865 2.645343 21 H 5.708693 6.070123 7.026058 7.026489 4.049379 22 O 4.656519 4.098486 5.192680 5.716025 2.542326 23 O 3.880283 5.338737 5.715580 5.193081 3.428948 11 12 13 14 15 11 H 0.000000 12 H 2.882892 0.000000 13 H 2.276145 1.772811 0.000000 14 H 4.204650 2.505849 2.501381 0.000000 15 C 4.388207 3.285708 4.723767 4.574332 0.000000 16 C 4.723971 2.782784 4.387860 3.765221 1.344422 17 C 4.666341 3.015310 4.665814 5.115896 2.291096 18 H 4.551749 4.026500 5.226183 5.051521 1.068526 19 H 5.226229 3.103861 4.551436 3.312546 2.244520 20 H 4.095115 2.645236 4.094548 5.037717 3.011206 21 H 5.717036 4.049007 5.716467 6.070772 2.985511 22 O 4.314233 3.428542 4.890522 5.339358 1.405796 23 O 4.890814 2.541724 4.313652 4.099168 2.260927 16 17 18 19 20 16 C 0.000000 17 C 2.291098 0.000000 18 H 2.244518 3.263287 0.000000 19 H 1.068526 3.263289 2.897987 0.000000 20 H 3.011210 1.097082 3.914820 3.914826 0.000000 21 H 2.985511 1.097853 3.892887 3.892885 1.864345 22 O 2.260928 1.457511 2.069175 3.322697 2.083470 23 O 1.405799 1.457512 3.322697 2.069178 2.083470 21 22 23 21 H 0.000000 22 O 2.083855 0.000000 23 O 2.083856 2.332248 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8407088 0.7571558 0.7189300 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7870248572 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000199 0.000000 -0.000168 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.585504618322E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.08D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.15D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.70D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.23D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.23D-08 NDo= 72 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 -0.000177928 -0.000014565 0.000069716 2 6 -0.000177543 0.000014482 0.000069514 3 6 -0.000115964 -0.000020660 -0.000020755 4 6 -0.000027549 0.000006592 -0.000082030 5 6 -0.000027524 -0.000006840 -0.000082118 6 6 -0.000116276 0.000020541 -0.000020125 7 1 -0.000008733 -0.000002085 -0.000001219 8 1 -0.000013903 -0.000003025 0.000018952 9 1 -0.000013900 0.000003075 0.000019080 10 1 -0.000013897 -0.000001498 -0.000012065 11 1 0.000007741 -0.000002196 -0.000015124 12 1 -0.000014064 0.000001530 -0.000012112 13 1 0.000007846 0.000002222 -0.000015281 14 1 -0.000008785 0.000002072 -0.000001114 15 6 0.000087840 0.000000749 0.000053177 16 6 0.000087829 -0.000000505 0.000053064 17 6 0.000152776 -0.000000012 -0.000028701 18 1 0.000007033 -0.000001173 0.000007734 19 1 0.000007029 0.000001194 0.000007706 20 1 0.000017828 -0.000000007 -0.000005956 21 1 0.000006971 0.000000003 -0.000005330 22 8 0.000166606 -0.000003728 0.000001622 23 8 0.000166567 0.000003836 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177928 RMS 0.000056597 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037944821 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.88397 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 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 -2.045202 -0.697366 -0.685741 2 6 0 -2.045100 0.697583 -0.685711 3 6 0 -1.096961 1.351031 0.114048 4 6 0 -0.723207 0.770508 1.454829 5 6 0 -0.723069 -0.770702 1.454650 6 6 0 -1.097247 -1.351093 0.113959 7 1 0 -0.953883 2.427792 0.026605 8 1 0 -2.645420 1.251121 -1.400837 9 1 0 -2.645652 -1.250751 -1.400891 10 1 0 0.267882 1.159775 1.764745 11 1 0 -1.443815 1.142849 2.211751 12 1 0 0.268248 -1.159856 1.764032 13 1 0 -1.443209 -1.143352 2.211864 14 1 0 -0.954237 -2.427823 0.026294 15 6 0 0.594962 0.707679 -0.966710 16 6 0 0.595005 -0.707552 -0.966864 17 6 0 2.340783 -0.000054 0.377944 18 1 0 0.364413 1.409917 -1.747425 19 1 0 0.364258 -1.409721 -1.747542 20 1 0 2.198496 -0.000157 1.466323 21 1 0 3.382773 -0.000044 0.030963 22 8 0 1.677611 1.164684 -0.179829 23 8 0 1.677575 -1.164692 -0.180023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394949 0.000000 3 C 2.394735 1.401990 0.000000 4 C 2.912793 2.516869 1.508109 0.000000 5 C 2.516880 2.912863 2.537471 1.541210 0.000000 6 C 1.401961 2.394779 2.702123 2.537524 1.508083 7 H 3.386005 2.166050 1.089740 2.199916 3.510407 8 H 2.160608 1.085446 2.168544 3.475733 3.992118 9 H 1.085456 2.160591 3.385669 3.992045 3.475757 10 H 3.847624 3.401211 2.150390 1.108979 2.192005 11 H 3.484755 2.992506 2.136353 1.109434 2.180448 12 H 3.401079 3.847454 3.300121 2.192006 1.108994 13 H 2.992894 3.485291 3.277601 2.180451 1.109434 14 H 2.166028 3.386015 3.782566 3.510471 2.199929 15 C 3.003925 2.654994 2.108209 2.757784 3.128227 16 C 2.655151 3.003932 2.875567 3.128409 2.757723 17 C 4.566676 4.566621 3.703128 3.337886 3.337721 18 H 3.372545 2.727711 2.367312 3.441830 4.023804 19 H 2.727703 3.372420 3.636266 4.023824 3.441606 20 H 4.808997 4.808970 3.809776 3.021656 3.021493 21 H 5.519315 5.519249 4.679778 4.413640 4.413472 22 O 4.193151 3.785852 2.796308 2.931110 3.490058 23 O 3.785923 4.193101 3.756780 3.490200 2.930951 6 7 8 9 10 6 C 0.000000 7 H 3.782612 0.000000 8 H 3.385699 2.506679 0.000000 9 H 2.168501 4.293193 2.501872 0.000000 10 H 3.300474 2.474209 4.303089 4.931589 0.000000 11 H 3.277284 2.581856 3.808723 4.497212 1.769183 12 H 2.150324 4.169350 4.931396 4.303001 2.319631 13 H 2.136365 4.215195 4.497824 3.809121 2.903816 14 H 1.089718 4.855615 4.293184 2.506639 4.169729 15 C 2.875753 2.518807 3.314192 3.811239 2.787870 16 C 2.108563 3.635440 3.811179 3.314408 3.324997 17 C 3.703383 4.107640 5.439827 5.439948 2.750516 18 H 3.636533 2.433343 3.033881 4.032336 3.522389 19 H 2.367407 4.428499 4.032176 3.033973 4.352902 20 H 3.809965 4.231456 5.766266 5.766339 2.271952 21 H 4.680043 4.970010 6.320963 6.321106 3.748829 22 O 3.757030 2.926230 4.492987 5.100581 2.401817 23 O 2.796571 4.457938 5.100473 4.493130 3.342530 11 12 13 14 15 11 H 0.000000 12 H 2.904145 0.000000 13 H 2.286201 1.769156 0.000000 14 H 4.214926 2.474256 2.581797 0.000000 15 C 3.801132 3.324362 4.205211 3.635581 0.000000 16 C 4.205278 2.787319 3.801126 2.519097 1.415231 17 C 4.358011 2.749870 4.357636 4.107905 2.314492 18 H 4.360744 4.352392 5.046053 4.428675 1.075085 19 H 5.045864 3.521761 4.360595 2.433404 2.268547 20 H 3.889544 2.271429 3.889055 4.231663 2.998667 21 H 5.418301 3.748194 5.417895 4.970291 3.044357 22 O 3.932357 3.341913 4.559248 4.458163 1.414272 23 O 4.559430 2.401162 3.932032 2.926517 2.301456 16 17 18 19 20 16 C 0.000000 17 C 2.314477 0.000000 18 H 2.268507 3.226647 0.000000 19 H 1.075055 3.226686 2.819638 0.000000 20 H 2.998665 1.097640 3.959842 3.959827 0.000000 21 H 3.044319 1.098243 3.776394 3.776467 1.860852 22 O 2.301462 1.451730 2.059609 3.287884 2.082784 23 O 1.414232 1.451742 3.287819 2.059601 2.082776 21 22 23 21 H 0.000000 22 O 2.075717 0.000000 23 O 2.075722 2.329376 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037327 1.1009442 1.0258548 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5219954314 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.013017 0.000001 -0.004458 Rot= 0.999988 -0.000001 0.004849 -0.000001 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.669533976816E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.17D-03 Max=3.77D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=8.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.56D-05 Max=5.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.95D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.74D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.002463348 0.005236026 -0.002779578 2 6 -0.002446952 -0.005242250 -0.002770128 3 6 0.015029890 -0.002717883 -0.005170937 4 6 -0.000560984 0.000112096 0.000734730 5 6 -0.000557305 -0.000124589 0.000758555 6 6 0.015032424 0.002736431 -0.005172787 7 1 -0.000059279 -0.000077093 -0.000035651 8 1 -0.000577092 0.000175170 0.000662057 9 1 -0.000576265 -0.000174633 0.000660927 10 1 -0.000059799 -0.000037386 0.000220631 11 1 -0.000127964 0.000048033 -0.000123113 12 1 -0.000061281 0.000037360 0.000224864 13 1 -0.000130633 -0.000046694 -0.000124682 14 1 -0.000061060 0.000070782 -0.000031788 15 6 -0.011882668 0.007586958 0.008258936 16 6 -0.011880434 -0.007575567 0.008256416 17 6 -0.000795760 0.000002524 -0.000467326 18 1 0.001246727 -0.000759066 -0.000853193 19 1 0.001245497 0.000754907 -0.000859030 20 1 -0.000012409 0.000000587 -0.000027839 21 1 -0.000077947 -0.000000031 -0.000053869 22 8 -0.000114070 -0.000439593 -0.000653847 23 8 -0.000109286 0.000433911 -0.000653349 ------------------------------------------------------------------- Cartesian Forces: Max 0.015032424 RMS 0.004078355 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 = 0.000014050 at pt 47 Maximum DWI gradient std dev = 0.024745785 at pt 31 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 = 0.25773 NET REACTION COORDINATE UP TO THIS POINT = 0.25773 # 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 -2.047885 -0.691545 -0.688769 2 6 0 -2.047772 0.691756 -0.688733 3 6 0 -1.080120 1.347886 0.108080 4 6 0 -0.723879 0.770637 1.455695 5 6 0 -0.723742 -0.770842 1.455535 6 6 0 -1.080403 -1.347935 0.107990 7 1 0 -0.954974 2.427425 0.026353 8 1 0 -2.653698 1.253923 -1.392189 9 1 0 -2.653929 -1.253554 -1.392259 10 1 0 0.267273 1.159173 1.767773 11 1 0 -1.445482 1.143531 2.210311 12 1 0 0.267625 -1.159265 1.767113 13 1 0 -1.444916 -1.144023 2.210416 14 1 0 -0.955347 -2.427462 0.026075 15 6 0 0.581628 0.715892 -0.957206 16 6 0 0.581671 -0.715759 -0.957364 17 6 0 2.339881 -0.000052 0.377404 18 1 0 0.380627 1.402018 -1.761626 19 1 0 0.380474 -1.401824 -1.761763 20 1 0 2.198367 -0.000152 1.465960 21 1 0 3.381835 -0.000043 0.030209 22 8 0 1.677578 1.164330 -0.180365 23 8 0 1.677544 -1.164341 -0.180560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383300 0.000000 3 C 2.393912 1.414839 0.000000 4 C 2.913708 2.521406 1.508705 0.000000 5 C 2.521446 2.913784 2.536069 1.541479 0.000000 6 C 1.414813 2.393932 2.695821 2.536093 1.508682 7 H 3.381394 2.172120 1.089838 2.200311 3.510690 8 H 2.155610 1.085370 2.176185 3.473933 3.991734 9 H 1.085376 2.155598 3.390483 3.991652 3.473984 10 H 3.849638 3.407688 2.146080 1.109385 2.191931 11 H 3.483541 2.995215 2.143508 1.108696 2.180692 12 H 3.407595 3.849483 3.294633 2.191936 1.109396 13 H 2.995594 3.484048 3.280625 2.180693 1.108694 14 H 2.172108 3.381400 3.778299 3.510731 2.200315 15 C 2.994541 2.643181 2.072597 2.743982 3.120206 16 C 2.643349 2.994534 2.855758 3.120367 2.743943 17 C 4.568083 4.568013 3.685903 3.338158 3.338003 18 H 3.381079 2.748217 2.373292 3.459730 4.036221 19 H 2.748225 3.380953 3.631880 4.036238 3.459543 20 H 4.811605 4.811563 3.795987 3.022208 3.022050 21 H 5.520595 5.520516 4.661761 4.413938 4.413779 22 O 4.193068 3.789459 2.778811 2.932351 3.491045 23 O 3.789543 4.193008 3.741565 3.491176 2.932205 6 7 8 9 10 6 C 0.000000 7 H 3.778325 0.000000 8 H 3.390496 2.505001 0.000000 9 H 2.176152 4.295173 2.507477 0.000000 10 H 3.294951 2.476871 4.304231 4.933606 0.000000 11 H 3.280311 2.580437 3.801313 4.492757 1.769072 12 H 2.146034 4.170052 4.933436 4.304183 2.318438 13 H 2.143513 4.214904 4.493336 3.801707 2.903832 14 H 1.089829 4.854887 4.295168 2.504978 4.170403 15 C 2.855936 2.501575 3.308477 3.812717 2.778637 16 C 2.072948 3.634361 3.812654 3.308695 3.322738 17 C 3.686151 4.107548 5.444239 5.444365 2.751841 18 H 3.632122 2.456045 3.060317 4.049323 3.539559 19 H 2.373402 4.432147 4.049170 3.060411 4.362241 20 H 3.796173 4.231921 5.769250 5.769333 2.272498 21 H 4.662020 4.969962 6.326397 6.326543 3.750120 22 O 3.741802 2.927195 4.498499 5.106544 2.405042 23 O 2.779072 4.457998 5.106438 4.498648 3.344187 11 12 13 14 15 11 H 0.000000 12 H 2.904140 0.000000 13 H 2.287554 1.769052 0.000000 14 H 4.214630 2.476933 2.580356 0.000000 15 C 3.784867 3.322156 4.195235 3.634530 0.000000 16 C 4.195292 2.778146 3.784878 2.501900 1.431651 17 C 4.358475 2.751237 4.358129 4.107831 2.320607 18 H 4.379244 4.361758 5.058859 4.432338 1.076226 19 H 5.058687 3.539002 4.379123 2.456159 2.274312 20 H 3.890977 2.272004 3.890523 4.232141 2.999716 21 H 5.418819 3.749525 5.418443 4.970264 3.054294 22 O 3.933099 3.343610 4.560076 4.458237 1.416222 23 O 4.560245 2.404440 3.932803 2.927506 2.310733 16 17 18 19 20 16 C 0.000000 17 C 2.320591 0.000000 18 H 2.274255 3.221790 0.000000 19 H 1.076208 3.221844 2.803842 0.000000 20 H 2.999717 1.097716 3.960754 3.960760 0.000000 21 H 3.054254 1.098277 3.766125 3.766208 1.860640 22 O 2.310730 1.451047 2.058874 3.281531 2.082697 23 O 1.416188 1.451063 3.281457 2.058881 2.082696 21 22 23 21 H 0.000000 22 O 2.074752 0.000000 23 O 2.074758 2.328671 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9066343 1.1037187 1.0281419 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6418466729 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000091 0.000000 -0.000109 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=911121. 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) = -0.106331809613E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.07D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.09D-03 Max=3.63D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.31D-04 Max=8.48D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=2.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.21D-05 Max=5.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.48D-06 Max=8.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.67D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.90D-08 Max=9.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.004411732 0.008977394 -0.005139249 2 6 -0.004407189 -0.008979586 -0.005137545 3 6 0.029906229 -0.005825937 -0.011159584 4 6 -0.001103385 0.000211470 0.001503780 5 6 -0.001106456 -0.000217203 0.001517124 6 6 0.029904361 0.005829912 -0.011156563 7 1 -0.000146408 -0.000120741 -0.000052282 8 1 -0.001232244 0.000414979 0.001371464 9 1 -0.001232135 -0.000414940 0.001370513 10 1 -0.000106072 -0.000107444 0.000496768 11 1 -0.000276805 0.000127942 -0.000271915 12 1 -0.000107068 0.000106592 0.000499800 13 1 -0.000279073 -0.000127180 -0.000271852 14 1 -0.000146345 0.000121383 -0.000051514 15 6 -0.023909809 0.014280676 0.016990283 16 6 -0.023906310 -0.014277800 0.016984168 17 6 -0.001707089 0.000000907 -0.001017446 18 1 0.002387034 -0.001392909 -0.001834404 19 1 0.002387628 0.001393221 -0.001835588 20 1 -0.000019427 0.000000172 -0.000054744 21 1 -0.000152398 0.000000108 -0.000121258 22 8 -0.000168229 -0.000860861 -0.001314174 23 8 -0.000167080 0.000859844 -0.001315783 ------------------------------------------------------------------- Cartesian Forces: Max 0.029906229 RMS 0.008105120 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 = 0.000015061 at pt 13 Maximum DWI gradient std dev = 0.011051773 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.51541 # 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 -2.050319 -0.686647 -0.691620 2 6 0 -2.050204 0.686857 -0.691584 3 6 0 -1.063200 1.344580 0.101677 4 6 0 -0.724494 0.770744 1.456515 5 6 0 -0.724359 -0.770952 1.456361 6 6 0 -1.063483 -1.344628 0.101588 7 1 0 -0.955875 2.426819 0.026034 8 1 0 -2.662279 1.256953 -1.382926 9 1 0 -2.662509 -1.256583 -1.383001 10 1 0 0.266556 1.158416 1.771228 11 1 0 -1.447443 1.144476 2.208327 12 1 0 0.266902 -1.158513 1.770584 13 1 0 -1.446890 -1.144964 2.208433 14 1 0 -0.956245 -2.426853 0.025759 15 6 0 0.568123 0.723818 -0.947480 16 6 0 0.568169 -0.723684 -0.947641 17 6 0 2.338889 -0.000052 0.376816 18 1 0 0.396115 1.393218 -1.774515 19 1 0 0.395966 -1.393022 -1.774660 20 1 0 2.198254 -0.000151 1.465582 21 1 0 3.380795 -0.000042 0.029341 22 8 0 1.677500 1.163960 -0.180920 23 8 0 1.677467 -1.163971 -0.181116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373504 0.000000 3 C 2.393659 1.426898 0.000000 4 C 2.914839 2.525643 1.509833 0.000000 5 C 2.525689 2.914917 2.534849 1.541696 0.000000 6 C 1.426872 2.393673 2.689208 2.534865 1.509808 7 H 3.377352 2.177154 1.090176 2.200544 3.510723 8 H 2.151739 1.085172 2.183754 3.471863 3.991176 9 H 1.085178 2.151728 3.395306 3.991091 3.471922 10 H 3.851985 3.413969 2.142500 1.109736 2.191692 11 H 3.482264 2.997035 2.150734 1.107949 2.181093 12 H 3.413887 3.851836 3.289361 2.191698 1.109746 13 H 2.997414 3.482766 3.283819 2.181095 1.107948 14 H 2.177142 3.377354 3.773713 3.510755 2.200546 15 C 2.985149 2.631062 2.036490 2.729882 3.111800 16 C 2.631234 2.985141 2.835515 3.111954 2.729851 17 C 4.569258 4.569186 3.668507 3.338292 3.338142 18 H 3.388737 2.766977 2.377407 3.476031 4.046932 19 H 2.766993 3.388613 3.625502 4.046950 3.475859 20 H 4.814059 4.814015 3.782277 3.022717 3.022562 21 H 5.521613 5.521532 4.643525 4.414107 4.413952 22 O 4.193113 3.792649 2.761145 2.933495 3.491919 23 O 3.792735 4.193051 3.726132 3.492045 2.933354 6 7 8 9 10 6 C 0.000000 7 H 3.773739 0.000000 8 H 3.395314 2.503113 0.000000 9 H 2.183722 4.297142 2.513536 0.000000 10 H 3.289670 2.479694 4.305400 4.935666 0.000000 11 H 3.283506 2.578458 3.792832 4.487662 1.768910 12 H 2.142455 4.170521 4.935505 4.305365 2.316929 13 H 2.150735 4.214451 4.488234 3.793230 2.903895 14 H 1.090166 4.853673 4.297136 2.503093 4.170858 15 C 2.835693 2.484052 3.302930 3.814269 2.769691 16 C 2.036846 3.632689 3.814209 3.303150 3.320470 17 C 3.668756 4.107094 5.448710 5.448836 2.753361 18 H 3.625740 2.477536 3.086371 4.065699 3.555869 19 H 2.377528 4.434091 4.065549 3.086468 4.370343 20 H 3.782463 4.232140 5.772269 5.772353 2.273137 21 H 4.643785 4.969544 6.331925 6.332071 3.751623 22 O 3.726367 2.927851 4.504126 5.112701 2.408667 23 O 2.761407 4.457710 5.112594 4.504276 3.346013 11 12 13 14 15 11 H 0.000000 12 H 2.904196 0.000000 13 H 2.289440 1.768891 0.000000 14 H 4.214175 2.479757 2.578379 0.000000 15 C 3.768100 3.319906 4.184784 3.632853 0.000000 16 C 4.184836 2.769221 3.768122 2.484377 1.447502 17 C 4.358978 2.752772 4.358643 4.107373 2.326663 18 H 4.395863 4.369869 5.069804 4.434277 1.077808 19 H 5.069639 3.555335 4.395757 2.477658 2.279227 20 H 3.892679 2.272652 3.892235 4.232356 3.000721 21 H 5.419390 3.751041 5.419025 4.969843 3.064192 22 O 3.933720 3.345450 4.560916 4.457944 1.418470 23 O 4.561078 2.408082 3.933435 2.928158 2.319851 16 17 18 19 20 16 C 0.000000 17 C 2.326646 0.000000 18 H 2.279166 3.216178 0.000000 19 H 1.077788 3.216235 2.786240 0.000000 20 H 3.000721 1.097811 3.960733 3.960745 0.000000 21 H 3.064151 1.098320 3.755447 3.755531 1.860428 22 O 2.319845 1.450320 2.057681 3.274216 2.082620 23 O 1.418435 1.450337 3.274141 2.057691 2.082621 21 22 23 21 H 0.000000 22 O 2.073722 0.000000 23 O 2.073728 2.327931 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9097225 1.1066223 1.0304528 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7775969406 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000062 0.000000 -0.000072 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=911121. 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) = -0.168326817365E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.96D-03 Max=3.29D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.71D-04 Max=7.53D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=1.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.83D-06 Max=4.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.09D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.13D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.90D-08 NDo= 72 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 -0.005339807 0.010196834 -0.006519817 2 6 -0.005337012 -0.010197678 -0.006519339 3 6 0.040963547 -0.008416507 -0.016340065 4 6 -0.001359171 0.000223819 0.001890962 5 6 -0.001363684 -0.000228021 0.001903510 6 6 0.040960935 0.008418352 -0.016336066 7 1 -0.000133480 -0.000188427 -0.000092518 8 1 -0.001748315 0.000625064 0.001981803 9 1 -0.001748171 -0.000624928 0.001981031 10 1 -0.000163382 -0.000170465 0.000771841 11 1 -0.000444151 0.000224537 -0.000489231 12 1 -0.000164258 0.000169636 0.000774657 13 1 -0.000446267 -0.000223662 -0.000488794 14 1 -0.000132545 0.000188985 -0.000092518 15 6 -0.033035301 0.018544058 0.023827913 16 6 -0.033032222 -0.018542808 0.023821400 17 6 -0.002566590 0.000000634 -0.001513760 18 1 0.003058822 -0.001982446 -0.002305021 19 1 0.003059967 0.001982879 -0.002306711 20 1 -0.000024084 0.000000069 -0.000079314 21 1 -0.000223283 0.000000124 -0.000187712 22 8 -0.000391054 -0.001223951 -0.001840161 23 8 -0.000390493 0.001223899 -0.001842093 ------------------------------------------------------------------- Cartesian Forces: Max 0.040963547 RMS 0.011080201 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 = 0.000017976 at pt 19 Maximum DWI gradient std dev = 0.006536623 at pt 24 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 0.77309 # 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 -2.052381 -0.682746 -0.694207 2 6 0 -2.052265 0.682956 -0.694171 3 6 0 -1.046234 1.341011 0.094719 4 6 0 -0.725014 0.770820 1.457240 5 6 0 -0.724880 -0.771029 1.457091 6 6 0 -1.046518 -1.341059 0.094632 7 1 0 -0.956224 2.425880 0.025476 8 1 0 -2.671080 1.260214 -1.372990 9 1 0 -2.671309 -1.259842 -1.373068 10 1 0 0.265676 1.157552 1.775262 11 1 0 -1.449845 1.145708 2.205556 12 1 0 0.266018 -1.157652 1.774631 13 1 0 -1.449301 -1.146191 2.205665 14 1 0 -0.956589 -2.425911 0.025200 15 6 0 0.554405 0.731244 -0.937462 16 6 0 0.554451 -0.731111 -0.937626 17 6 0 2.337776 -0.000052 0.376166 18 1 0 0.410466 1.383619 -1.785706 19 1 0 0.410323 -1.383421 -1.785859 20 1 0 2.198133 -0.000151 1.465173 21 1 0 3.379639 -0.000041 0.028363 22 8 0 1.677338 1.163570 -0.181498 23 8 0 1.677305 -1.163582 -0.181695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365701 0.000000 3 C 2.393810 1.437875 0.000000 4 C 2.916073 2.529404 1.511543 0.000000 5 C 2.529454 2.916153 2.533779 1.541849 0.000000 6 C 1.437847 2.393820 2.682070 2.533791 1.511515 7 H 3.373878 2.181050 1.090796 2.200597 3.510451 8 H 2.149099 1.084875 2.191078 3.469421 3.990363 9 H 1.084880 2.149089 3.399957 3.990276 3.469485 10 H 3.854654 3.419969 2.139857 1.110029 2.191314 11 H 3.480649 2.997576 2.157933 1.107202 2.181663 12 H 3.419894 3.854511 3.284421 2.191320 1.110040 13 H 2.997957 3.481148 3.287055 2.181665 1.107201 14 H 2.181039 3.373878 3.768630 3.510478 2.200599 15 C 2.975546 2.618445 1.999815 2.715341 3.102786 16 C 2.618619 2.975538 2.814537 3.102935 2.715318 17 C 4.570038 4.569965 3.650915 3.338210 3.338063 18 H 3.395121 2.783419 2.379031 3.490206 4.055521 19 H 2.783444 3.395002 3.616720 4.055544 3.490049 20 H 4.816194 4.816148 3.768656 3.023119 3.022966 21 H 5.522231 5.522149 4.625060 4.414079 4.413929 22 O 4.193155 3.795229 2.743287 2.934452 3.492606 23 O 3.795316 4.193092 3.710398 3.492728 2.934316 6 7 8 9 10 6 C 0.000000 7 H 3.768655 0.000000 8 H 3.399961 2.501043 0.000000 9 H 2.191047 4.299069 2.520056 0.000000 10 H 3.284725 2.482629 4.306572 4.937779 0.000000 11 H 3.286743 2.575898 3.782924 4.481651 1.768701 12 H 2.139810 4.170745 4.937625 4.306547 2.315203 13 H 2.157931 4.213791 4.482220 3.783325 2.904070 14 H 1.090785 4.851790 4.299061 2.501027 4.171073 15 C 2.814714 2.465977 3.297461 3.815680 2.761155 16 C 2.000174 3.629916 3.815621 3.297681 3.318161 17 C 3.651165 4.105918 5.453114 5.453240 2.755198 18 H 3.616952 2.496904 3.111509 4.081115 3.571073 19 H 2.379166 4.433865 4.080969 3.111612 4.377105 20 H 3.768842 4.231822 5.775199 5.775284 2.273944 21 H 4.625320 4.968382 6.337447 6.337593 3.753458 22 O 3.710634 2.927783 4.509737 5.118935 2.412827 23 O 2.743550 4.456751 5.118830 4.509887 3.348139 11 12 13 14 15 11 H 0.000000 12 H 2.904367 0.000000 13 H 2.291899 1.768683 0.000000 14 H 4.213515 2.482692 2.575825 0.000000 15 C 3.750648 3.317612 4.173590 3.630076 0.000000 16 C 4.173636 2.760701 3.750679 2.466298 1.462355 17 C 4.359530 2.754618 4.359203 4.106191 2.332557 18 H 4.409936 4.376634 5.078358 4.434043 1.079736 19 H 5.078200 3.570559 4.409846 2.497032 2.283056 20 H 3.894727 2.273464 3.894292 4.232033 3.001572 21 H 5.420040 3.752886 5.419683 4.968675 3.074011 22 O 3.934160 3.347587 4.561734 4.456980 1.421043 23 O 4.561891 2.412256 3.933885 2.928084 2.328616 16 17 18 19 20 16 C 0.000000 17 C 2.332540 0.000000 18 H 2.282992 3.209791 0.000000 19 H 1.079714 3.209850 2.767040 0.000000 20 H 3.001571 1.097923 3.959645 3.959660 0.000000 21 H 3.073969 1.098384 3.744510 3.744594 1.860210 22 O 2.328608 1.449546 2.055935 3.265955 2.082546 23 O 1.421008 1.449563 3.265879 2.055947 2.082548 21 22 23 21 H 0.000000 22 O 2.072647 0.000000 23 O 2.072654 2.327152 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131913 1.1097415 1.0328612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9394134115 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.245670963129E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.10D-04 Max=6.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.32D-05 Max=1.42D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.20D-05 Max=3.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.20D-06 Max=4.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.38D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.23D-08 NDo= 72 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 -0.005241666 0.009499955 -0.006915264 2 6 -0.005239286 -0.009499994 -0.006915249 3 6 0.047974162 -0.010487176 -0.020497697 4 6 -0.001308781 0.000173347 0.001881887 5 6 -0.001314135 -0.000176619 0.001894456 6 6 0.047973347 0.010488428 -0.020494323 7 1 -0.000006726 -0.000290913 -0.000166344 8 1 -0.002086801 0.000784026 0.002463735 9 1 -0.002086707 -0.000783838 0.002463075 10 1 -0.000233214 -0.000215394 0.001035022 11 1 -0.000627794 0.000326067 -0.000766510 12 1 -0.000233989 0.000214643 0.001037807 13 1 -0.000629893 -0.000325066 -0.000765836 14 1 -0.000005278 0.000291452 -0.000166743 15 6 -0.039073138 0.020273091 0.028635473 16 6 -0.039072451 -0.020273668 0.028629743 17 6 -0.003343708 0.000000397 -0.001933343 18 1 0.003254970 -0.002448564 -0.002310213 19 1 0.003256644 0.002449209 -0.002312249 20 1 -0.000031303 0.000000013 -0.000101186 21 1 -0.000287848 0.000000133 -0.000245110 22 8 -0.000818455 -0.001500495 -0.002224598 23 8 -0.000817947 0.001500968 -0.002226534 ------------------------------------------------------------------- Cartesian Forces: Max 0.047974162 RMS 0.012977900 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 = 0.000015281 at pt 45 Maximum DWI gradient std dev = 0.004541633 at pt 35 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.03076 # 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 -2.054053 -0.679712 -0.696522 2 6 0 -2.053937 0.679922 -0.696486 3 6 0 -1.029261 1.337193 0.087252 4 6 0 -0.725422 0.770865 1.457831 5 6 0 -0.725290 -0.771075 1.457686 6 6 0 -1.029545 -1.337240 0.087166 7 1 0 -0.955854 2.424574 0.024621 8 1 0 -2.679989 1.263666 -1.362393 9 1 0 -2.680218 -1.263294 -1.362473 10 1 0 0.264592 1.156640 1.779894 11 1 0 -1.452750 1.147206 2.201890 12 1 0 0.264931 -1.156743 1.779275 13 1 0 -1.452215 -1.147686 2.202002 14 1 0 -0.956212 -2.424603 0.024343 15 6 0 0.540534 0.738129 -0.927174 16 6 0 0.540580 -0.737996 -0.927339 17 6 0 2.336531 -0.000052 0.375455 18 1 0 0.423343 1.373392 -1.795001 19 1 0 0.423208 -1.373191 -1.795163 20 1 0 2.197987 -0.000151 1.464726 21 1 0 3.378360 -0.000041 0.027279 22 8 0 1.677062 1.163163 -0.182096 23 8 0 1.677029 -1.163174 -0.182293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359634 0.000000 3 C 2.394244 1.447829 0.000000 4 C 2.917305 2.532647 1.513780 0.000000 5 C 2.532701 2.917388 2.532840 1.541939 0.000000 6 C 1.447801 2.394249 2.674432 2.532848 1.513750 7 H 3.370858 2.183940 1.091655 2.200442 3.509844 8 H 2.147533 1.084495 2.198130 3.466532 3.989218 9 H 1.084501 2.147523 3.404393 3.989128 3.466601 10 H 3.857582 3.425681 2.138151 1.110259 2.190837 11 H 3.478504 2.996725 2.164978 1.106465 2.182393 12 H 3.425612 3.857444 3.279876 2.190844 1.110269 13 H 2.997107 3.479001 3.290240 2.182397 1.106464 14 H 2.183930 3.370856 3.763031 3.509867 2.200445 15 C 2.965697 2.605357 1.962701 2.700364 3.093148 16 C 2.605531 2.965687 2.792885 3.093292 2.700346 17 C 4.570373 4.570299 3.633159 3.337874 3.337731 18 H 3.399910 2.797240 2.377866 3.501945 4.061782 19 H 2.797275 3.399796 3.605459 4.061809 3.501803 20 H 4.817950 4.817903 3.755137 3.023381 3.023230 21 H 5.522405 5.522322 4.606400 4.413819 4.413672 22 O 4.193095 3.797166 2.725256 2.935164 3.493058 23 O 3.797255 4.193031 3.694387 3.493177 2.935032 6 7 8 9 10 6 C 0.000000 7 H 3.763056 0.000000 8 H 3.404394 2.498831 0.000000 9 H 2.198100 4.300911 2.526960 0.000000 10 H 3.280176 2.485584 4.307665 4.939884 0.000000 11 H 3.289929 2.572756 3.771444 4.474581 1.768455 12 H 2.138102 4.170726 4.939738 4.307649 2.313383 13 H 2.164974 4.212886 4.475149 3.771848 2.904397 14 H 1.091643 4.849178 4.300904 2.498819 4.171046 15 C 2.793061 2.447281 3.292016 3.816861 2.753092 16 C 1.963060 3.625933 3.816803 3.292236 3.315860 17 C 3.633408 4.103863 5.457341 5.457467 2.757411 18 H 3.605685 2.513602 3.135260 4.095276 3.584977 19 H 2.378013 4.431303 4.095136 3.135371 4.382492 20 H 3.755322 4.230828 5.777930 5.778016 2.274975 21 H 4.606660 4.966304 6.342849 6.342996 3.755679 22 O 3.694623 2.926796 4.515207 5.125122 2.417544 23 O 2.725519 4.454978 5.125017 4.515357 3.350626 11 12 13 14 15 11 H 0.000000 12 H 2.904689 0.000000 13 H 2.294893 1.768438 0.000000 14 H 4.212611 2.485648 2.572691 0.000000 15 C 3.732502 3.315323 4.161621 3.626088 0.000000 16 C 4.161662 2.752652 3.732540 2.447596 1.476126 17 C 4.360129 2.756841 4.359809 4.104130 2.338239 18 H 4.421089 4.382023 5.084249 4.431473 1.081858 19 H 5.084099 3.584482 4.421017 2.513736 2.285792 20 H 3.897143 2.274500 3.896715 4.231033 3.002232 21 H 5.420769 3.755115 5.420421 4.966591 3.083689 22 O 3.934383 3.350082 4.562491 4.455201 1.423900 23 O 4.562643 2.416984 3.934117 2.927091 2.336969 16 17 18 19 20 16 C 0.000000 17 C 2.338221 0.000000 18 H 2.285726 3.202736 0.000000 19 H 1.081835 3.202796 2.746584 0.000000 20 H 3.002231 1.098046 3.957500 3.957519 0.000000 21 H 3.083646 1.098469 3.733517 3.733600 1.859983 22 O 2.336961 1.448734 2.053648 3.256874 2.082471 23 O 1.423864 1.448751 3.256797 2.053661 2.082473 21 22 23 21 H 0.000000 22 O 2.071544 0.000000 23 O 2.071552 2.326337 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171038 1.1130984 1.0353882 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1308416593 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000009 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.332339809343E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.59D-04 Max=4.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.81D-05 Max=2.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.65D-06 Max=3.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.10D-07 Max=7.50D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.34D-07 Max=1.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.09D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.26D-09 Max=3.46D-08 NDo= 72 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 -0.004505881 0.007972521 -0.006681298 2 6 -0.004503549 -0.007972100 -0.006681488 3 6 0.052000783 -0.012073183 -0.023659133 4 6 -0.001063600 0.000095042 0.001573630 5 6 -0.001069518 -0.000097611 0.001586332 6 6 0.052003479 0.012074872 -0.023657557 7 1 0.000196180 -0.000405251 -0.000262281 8 1 -0.002280351 0.000895952 0.002837715 9 1 -0.002280335 -0.000895739 0.002837171 10 1 -0.000311233 -0.000237371 0.001273038 11 1 -0.000815437 0.000418502 -0.001072006 12 1 -0.000311921 0.000236700 0.001275893 13 1 -0.000817601 -0.000417396 -0.001071193 14 1 0.000197949 0.000405765 -0.000262923 15 6 -0.042714053 0.020305954 0.031854943 16 6 -0.042716931 -0.020308589 0.031850939 17 6 -0.004033832 0.000000157 -0.002272870 18 1 0.003109029 -0.002770005 -0.002033187 19 1 0.003111105 0.002770879 -0.002035360 20 1 -0.000042342 -0.000000019 -0.000120080 21 1 -0.000345430 0.000000134 -0.000292717 22 8 -0.001403560 -0.001697820 -0.002492884 23 8 -0.001402953 0.001698605 -0.002494683 ------------------------------------------------------------------- Cartesian Forces: Max 0.052003479 RMS 0.014095888 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 = 0.000010989 at pt 45 Maximum DWI gradient std dev = 0.003258909 at pt 35 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.28844 # 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 -2.055335 -0.677390 -0.698569 2 6 0 -2.055217 0.677600 -0.698532 3 6 0 -1.012313 1.333153 0.079341 4 6 0 -0.725710 0.770881 1.458256 5 6 0 -0.725580 -0.771091 1.458115 6 6 0 -1.012595 -1.333200 0.079254 7 1 0 -0.954654 2.422904 0.023427 8 1 0 -2.688914 1.267272 -1.351133 9 1 0 -2.689143 -1.266899 -1.351215 10 1 0 0.263267 1.155739 1.785112 11 1 0 -1.456199 1.148942 2.197261 12 1 0 0.263604 -1.155845 1.784504 13 1 0 -1.455672 -1.149418 2.197376 14 1 0 -0.955005 -2.422931 0.023146 15 6 0 0.526577 0.744465 -0.916642 16 6 0 0.526621 -0.744333 -0.916808 17 6 0 2.335150 -0.000052 0.374688 18 1 0 0.434510 1.362730 -1.802360 19 1 0 0.434383 -1.362525 -1.802531 20 1 0 2.197799 -0.000151 1.464240 21 1 0 3.376947 -0.000040 0.026092 22 8 0 1.676649 1.162740 -0.182714 23 8 0 1.676616 -1.162751 -0.182911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354990 0.000000 3 C 2.394853 1.456876 0.000000 4 C 2.918438 2.535355 1.516475 0.000000 5 C 2.535412 2.918522 2.532011 1.541972 0.000000 6 C 1.456846 2.394855 2.666353 2.532015 1.516443 7 H 3.368175 2.185990 1.092707 2.200075 3.508905 8 H 2.146852 1.084053 2.204900 3.463125 3.987666 9 H 1.084058 2.146843 3.408596 3.987574 3.463198 10 H 3.860693 3.431105 2.137344 1.110418 2.190302 11 H 3.475670 2.994429 2.171763 1.105746 2.183270 12 H 3.431042 3.860560 3.275768 2.190309 1.110428 13 H 2.994812 3.476167 3.293296 2.183275 1.105745 14 H 2.185981 3.368172 3.756942 3.508925 2.200079 15 C 2.955587 2.591853 1.925283 2.684969 3.082901 16 C 2.592027 2.955576 2.770663 3.083039 2.684955 17 C 4.570232 4.570157 3.615269 3.337262 3.337122 18 H 3.402906 2.808306 2.373809 3.511127 4.065673 19 H 2.808351 3.402798 3.591803 4.065706 3.511000 20 H 4.819289 4.819241 3.741719 3.023480 3.023332 21 H 5.522103 5.522019 4.587575 4.413299 4.413156 22 O 4.192837 3.798454 2.707070 2.935585 3.493240 23 O 3.798544 4.192772 3.678131 3.493355 2.935458 6 7 8 9 10 6 C 0.000000 7 H 3.756966 0.000000 8 H 3.408593 2.496509 0.000000 9 H 2.204870 4.302644 2.534172 0.000000 10 H 3.276064 2.488489 4.308578 4.941908 0.000000 11 H 3.292987 2.569062 3.758282 4.466332 1.768184 12 H 2.137292 4.170491 4.941769 4.308572 2.311584 13 H 2.171758 4.211717 4.466899 3.758690 2.904903 14 H 1.092694 4.845836 4.302637 2.496500 4.170803 15 C 2.770839 2.427948 3.286562 3.817760 2.745534 16 C 1.925640 3.620720 3.817703 3.286780 3.313609 17 C 3.615516 4.100843 5.461299 5.461425 2.760045 18 H 3.592022 2.527300 3.157292 4.108003 3.597517 19 H 2.373967 4.426401 4.107867 3.157411 4.386584 20 H 3.741903 4.229078 5.780368 5.780454 2.276281 21 H 4.587834 4.963209 6.348031 6.348178 3.758322 22 O 3.678365 2.924767 4.520427 5.131148 2.422816 23 O 2.707331 4.452312 5.131043 4.520579 3.353516 11 12 13 14 15 11 H 0.000000 12 H 2.905191 0.000000 13 H 2.298360 1.768167 0.000000 14 H 4.211443 2.488555 2.569004 0.000000 15 C 3.713676 3.313084 4.148880 3.620868 0.000000 16 C 4.148914 2.745106 3.713720 2.428255 1.488799 17 C 4.360766 2.759482 4.360454 4.101103 2.343667 18 H 4.429159 4.386117 5.087392 4.426562 1.084078 19 H 5.087249 3.597041 4.429105 2.527441 2.287511 20 H 3.899928 2.275809 3.899507 4.229278 3.002672 21 H 5.421572 3.757766 5.421232 4.963489 3.093162 22 O 3.934362 3.352980 4.563149 4.452529 1.426979 23 O 4.563296 2.422266 3.934104 2.925055 2.344872 16 17 18 19 20 16 C 0.000000 17 C 2.343650 0.000000 18 H 2.287444 3.195175 0.000000 19 H 1.084054 3.195235 2.725255 0.000000 20 H 3.002671 1.098175 3.954404 3.954427 0.000000 21 H 3.093121 1.098573 3.722676 3.722756 1.859747 22 O 2.344863 1.447897 2.050892 3.247151 2.082395 23 O 1.426943 1.447913 3.247075 2.050907 2.082397 21 22 23 21 H 0.000000 22 O 2.070428 0.000000 23 O 2.070436 2.325490 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214932 1.1167046 1.0380460 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3538244046 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.424169997672E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.17D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.25D-05 Max=9.67D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.20D-06 Max=3.13D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.91D-07 Max=5.54D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.48D-08 Max=7.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.53D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.99D-08 NDo= 72 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 -0.003460806 0.006324395 -0.006114743 2 6 -0.003458532 -0.006323715 -0.006115043 3 6 0.053950425 -0.013186129 -0.025874589 4 6 -0.000724221 0.000012089 0.001062601 5 6 -0.000730501 -0.000014083 0.001075327 6 6 0.053957888 0.013188986 -0.025875709 7 1 0.000436103 -0.000512609 -0.000367356 8 1 -0.002365538 0.000968309 0.003127295 9 1 -0.002365601 -0.000968093 0.003126875 10 1 -0.000393544 -0.000236447 0.001475506 11 1 -0.000995679 0.000493085 -0.001379220 12 1 -0.000394167 0.000235852 0.001478487 13 1 -0.000997965 -0.000491905 -0.001378363 14 1 0.000438083 0.000513118 -0.000368156 15 6 -0.044555223 0.019373631 0.033859222 16 6 -0.044562342 -0.019378487 0.033857633 17 6 -0.004636662 -0.000000076 -0.002534293 18 1 0.002749251 -0.002957262 -0.001621527 19 1 0.002751537 0.002958318 -0.001623625 20 1 -0.000057001 -0.000000036 -0.000135945 21 1 -0.000396633 0.000000124 -0.000331893 22 8 -0.002094773 -0.001829530 -0.002670445 23 8 -0.002094098 0.001830466 -0.002672038 ------------------------------------------------------------------- Cartesian Forces: Max 0.053957888 RMS 0.014668487 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 = 0.000007965 at pt 45 Maximum DWI gradient std dev = 0.002426162 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 = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 1.54612 # 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 -2.056235 -0.675624 -0.700360 2 6 0 -2.056118 0.675835 -0.700324 3 6 0 -0.995407 1.328932 0.071061 4 6 0 -0.725880 0.770871 1.458490 5 6 0 -0.725752 -0.771083 1.458353 6 6 0 -0.995686 -1.328977 0.070974 7 1 0 -0.952576 2.420898 0.021870 8 1 0 -2.697787 1.271000 -1.339194 9 1 0 -2.698017 -1.270626 -1.339278 10 1 0 0.261670 1.154901 1.790889 11 1 0 -1.460211 1.150876 2.191631 12 1 0 0.262005 -1.155008 1.790292 13 1 0 -1.459693 -1.151346 2.191750 14 1 0 -0.952919 -2.420924 0.021585 15 6 0 0.512601 0.750272 -0.905895 16 6 0 0.512642 -0.750141 -0.906061 17 6 0 2.333626 -0.000052 0.373869 18 1 0 0.443843 1.351802 -1.807869 19 1 0 0.443725 -1.351594 -1.808047 20 1 0 2.197556 -0.000151 1.463712 21 1 0 3.375390 -0.000040 0.024801 22 8 0 1.676075 1.162303 -0.183350 23 8 0 1.676043 -1.162314 -0.183547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351459 0.000000 3 C 2.395557 1.465155 0.000000 4 C 2.919388 2.537527 1.519551 0.000000 5 C 2.537586 2.919474 2.531275 1.541954 0.000000 6 C 1.465125 2.395556 2.657909 2.531276 1.519517 7 H 3.365729 2.187376 1.093913 2.199513 3.507660 8 H 2.146868 1.083566 2.211397 3.459130 3.985636 9 H 1.083571 2.146860 3.412571 3.985542 3.459207 10 H 3.863914 3.436246 2.137366 1.110506 2.189748 11 H 3.472026 2.990681 2.178202 1.105053 2.184273 12 H 3.436189 3.863787 3.272124 2.189754 1.110516 13 H 2.991066 3.472521 3.296159 2.184279 1.105052 14 H 2.187369 3.365726 3.750422 3.507677 2.199519 15 C 2.945224 2.578006 1.887691 2.669190 3.072085 16 C 2.578177 2.945210 2.748003 3.072217 2.669178 17 C 4.569601 4.569525 3.597269 3.336361 3.336224 18 H 3.404031 2.816628 2.366927 3.517788 4.067284 19 H 2.816683 3.403928 3.575942 4.067321 3.517675 20 H 4.820188 4.820140 3.728398 3.023405 3.023259 21 H 5.521306 5.521221 4.568606 4.412503 4.412362 22 O 4.192305 3.799102 2.688737 2.935685 3.493128 23 O 3.799192 4.192239 3.661662 3.493240 2.935561 6 7 8 9 10 6 C 0.000000 7 H 3.750445 0.000000 8 H 3.412566 2.494098 0.000000 9 H 2.211368 4.304259 2.541626 0.000000 10 H 3.272415 2.491299 4.309209 4.943771 0.000000 11 H 3.295852 2.564862 3.743361 4.456810 1.767904 12 H 2.137312 4.170088 4.943639 4.309211 2.309910 13 H 2.178197 4.210283 4.457376 3.743772 2.905608 14 H 1.093899 4.841822 4.304252 2.494093 4.170394 15 C 2.748177 2.408004 3.281081 3.818365 2.738491 16 C 1.888041 3.614334 3.818307 3.281297 3.311451 17 C 3.597514 4.096831 5.464913 5.465040 2.763125 18 H 3.576154 2.537892 3.177425 4.119222 3.608741 19 H 2.367094 4.419270 4.119092 3.177552 4.389533 20 H 3.728578 4.226549 5.782430 5.782516 2.277903 21 H 4.568863 4.959056 6.352913 6.353060 3.761410 22 O 3.661893 2.921641 4.525314 5.136925 2.428624 23 O 2.688994 4.448735 5.136820 4.525466 3.356834 11 12 13 14 15 11 H 0.000000 12 H 2.905891 0.000000 13 H 2.302222 1.767887 0.000000 14 H 4.210011 2.491366 2.564812 0.000000 15 C 3.694203 3.310938 4.135395 3.614477 0.000000 16 C 4.135422 2.738075 3.694252 2.408300 1.500413 17 C 4.361433 2.762570 4.361128 4.097085 2.348811 18 H 4.434163 4.389069 5.087844 4.419424 1.086335 19 H 5.087706 3.608284 4.434126 2.538038 2.288331 20 H 3.903074 2.277434 3.902660 4.226744 3.002873 21 H 5.422434 3.760861 5.422102 4.959329 3.102374 22 O 3.934076 3.356305 4.563673 4.448946 1.430215 23 O 4.563815 2.428085 3.933827 2.921920 2.352311 16 17 18 19 20 16 C 0.000000 17 C 2.348795 0.000000 18 H 2.288265 3.187282 0.000000 19 H 1.086312 3.187342 2.703396 0.000000 20 H 3.002873 1.098305 3.950510 3.950536 0.000000 21 H 3.102335 1.098690 3.712158 3.712235 1.859505 22 O 2.352304 1.447043 2.047772 3.236975 2.082319 23 O 1.430180 1.447059 3.236899 2.047788 2.082321 21 22 23 21 H 0.000000 22 O 2.069308 0.000000 23 O 2.069316 2.324616 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263642 1.1205624 1.0408397 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6088666018 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000092 0.000000 0.000093 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.518217938326E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.91D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.86D-04 Max=3.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.51D-05 Max=8.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.28D-05 Max=1.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.83D-06 Max=2.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.36D-07 Max=3.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.74D-08 Max=5.55D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.82D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 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 -0.002300050 0.004862320 -0.005389052 2 6 -0.002298023 -0.004861503 -0.005389409 3 6 0.054371565 -0.013837698 -0.027197648 4 6 -0.000358124 -0.000063438 0.000427872 5 6 -0.000364587 0.000061938 0.000440403 6 6 0.054384746 0.013842287 -0.027202144 7 1 0.000683094 -0.000600655 -0.000471780 8 1 -0.002369766 0.001008034 0.003348764 9 1 -0.002369887 -0.001007837 0.003348481 10 1 -0.000476893 -0.000215653 0.001637013 11 1 -0.001160132 0.000545624 -0.001669897 12 1 -0.000477480 0.000215124 0.001640152 13 1 -0.001162572 -0.000544401 -0.001669094 14 1 0.000685224 0.000601187 -0.000472691 15 6 -0.044980177 0.017918963 0.034876209 16 6 -0.044991932 -0.017926138 0.034877564 17 6 -0.005154543 -0.000000303 -0.002723358 18 1 0.002273471 -0.003030678 -0.001172047 19 1 0.002275761 0.003031830 -0.001173891 20 1 -0.000074664 -0.000000040 -0.000148923 21 1 -0.000442206 0.000000101 -0.000364060 22 8 -0.002846733 -0.001905530 -0.002775562 23 8 -0.002846093 0.001906468 -0.002776901 ------------------------------------------------------------------- Cartesian Forces: Max 0.054384746 RMS 0.014829129 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 = 0.000006227 at pt 45 Maximum DWI gradient std dev = 0.001905683 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.80380 # OF POINTS ALONG THE PATH = 57 # 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 -2.056769 -0.674279 -0.701913 2 6 0 -2.056651 0.674490 -0.701877 3 6 0 -0.978554 1.324573 0.062493 4 6 0 -0.725937 0.770841 1.458515 5 6 0 -0.725811 -0.771052 1.458382 6 6 0 -0.978828 -1.324617 0.062404 7 1 0 -0.949601 2.418603 0.019937 8 1 0 -2.706565 1.274828 -1.326537 9 1 0 -2.706795 -1.274454 -1.326622 10 1 0 0.259769 1.154171 1.797192 11 1 0 -1.464803 1.152964 2.184974 12 1 0 0.260102 -1.154280 1.796607 13 1 0 -1.464294 -1.153430 2.185095 14 1 0 -0.949937 -2.418626 0.019649 15 6 0 0.498670 0.755582 -0.894962 16 6 0 0.498706 -0.755454 -0.895128 17 6 0 2.331953 -0.000052 0.373001 18 1 0 0.451319 1.340739 -1.811691 19 1 0 0.451208 -1.340527 -1.811875 20 1 0 2.197242 -0.000151 1.463142 21 1 0 3.373672 -0.000040 0.023401 22 8 0 1.675323 1.161854 -0.184003 23 8 0 1.675290 -1.161865 -0.184201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348770 0.000000 3 C 2.396305 1.472807 0.000000 4 C 2.920092 2.539168 1.522929 0.000000 5 C 2.539230 2.920179 2.530619 1.541893 0.000000 6 C 1.472778 2.396300 2.649190 2.530617 1.522895 7 H 3.363452 2.188265 1.095240 2.198785 3.506153 8 H 2.147420 1.083049 2.217634 3.454476 3.983063 9 H 1.083053 2.147412 3.416343 3.982965 3.454556 10 H 3.867183 3.441110 2.138145 1.110523 2.189211 11 H 3.467472 2.985487 2.184220 1.104393 2.185379 12 H 3.441060 3.867062 3.268965 2.189216 1.110533 13 H 2.985872 3.467966 3.298770 2.185385 1.104392 14 H 2.188259 3.363448 3.743554 3.506167 2.198792 15 C 2.934627 2.563888 1.850044 2.653064 3.060751 16 C 2.564055 2.934610 2.725042 3.060876 2.653054 17 C 4.568468 4.568392 3.579176 3.335162 3.335028 18 H 3.403294 2.822319 2.357406 3.522068 4.066777 19 H 2.822384 3.403196 3.558122 4.066816 3.521968 20 H 4.820635 4.820586 3.715158 3.023148 3.023004 21 H 5.519997 5.519911 4.549506 4.411417 4.411280 22 O 4.191435 3.799124 2.670262 2.935439 3.492706 23 O 3.799215 4.191369 3.645013 3.492815 2.935320 6 7 8 9 10 6 C 0.000000 7 H 3.743575 0.000000 8 H 3.416335 2.491613 0.000000 9 H 2.217606 4.305766 2.549283 0.000000 10 H 3.269251 2.493993 4.309452 4.945395 0.000000 11 H 3.298467 2.560207 3.726599 4.445921 1.767633 12 H 2.138089 4.169584 4.945271 4.309464 2.308450 13 H 2.184216 4.208591 4.446486 3.727011 2.906524 14 H 1.095225 4.837229 4.305760 2.491611 4.169883 15 C 2.725212 2.387503 3.275576 3.818688 2.731967 16 C 1.850384 3.606880 3.818629 3.275788 3.309432 17 C 3.579415 4.091839 5.468126 5.468253 2.766676 18 H 3.558325 2.545433 3.195613 4.128948 3.618775 19 H 2.357579 4.410086 4.128821 3.195750 4.391530 20 H 3.715333 4.223250 5.784047 5.784134 2.279879 21 H 4.549757 4.953841 6.357429 6.357576 3.764960 22 O 3.645240 2.917402 4.529800 5.142386 2.434951 23 O 2.670515 4.444264 5.142282 4.529953 3.360601 11 12 13 14 15 11 H 0.000000 12 H 2.906802 0.000000 13 H 2.306394 1.767616 0.000000 14 H 4.208322 2.494062 2.560165 0.000000 15 C 3.674119 3.308932 4.121203 3.607017 0.000000 16 C 4.121220 2.731562 3.674171 2.387786 1.511036 17 C 4.362115 2.766128 4.361818 4.092085 2.353644 18 H 4.436227 4.391070 5.085740 4.410233 1.088597 19 H 5.085607 3.618336 4.436207 2.545582 2.288374 20 H 3.906570 2.279413 3.906164 4.223438 3.002822 21 H 5.423343 3.764419 5.423020 4.954106 3.111269 22 O 3.933513 3.360081 4.564029 4.444468 1.433538 23 O 4.564166 2.434423 3.933272 2.917674 2.359284 16 17 18 19 20 16 C 0.000000 17 C 2.353630 0.000000 18 H 2.288310 3.179211 0.000000 19 H 1.088574 3.179270 2.681266 0.000000 20 H 3.002822 1.098433 3.945981 3.946008 0.000000 21 H 3.111234 1.098817 3.702081 3.702154 1.859258 22 O 2.359278 1.446182 2.044396 3.226505 2.082244 23 O 1.433505 1.446198 3.226431 2.044412 2.082247 21 22 23 21 H 0.000000 22 O 2.068188 0.000000 23 O 2.068196 2.323719 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9317031 1.1246716 1.0437703 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8956789861 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000135 0.000000 0.000126 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.612186698214E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.88D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.71D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.97D-05 Max=6.66D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.53D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 68 RMS=3.96D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.48D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.98D-08 NDo= 72 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 -0.001127214 0.003669182 -0.004593739 2 6 -0.001125710 -0.003668294 -0.004594126 3 6 0.053550330 -0.014034805 -0.027669088 4 6 -0.000008265 -0.000126102 -0.000267762 5 6 -0.000014747 0.000125047 -0.000255692 6 6 0.053569913 0.014041559 -0.027677457 7 1 0.000915757 -0.000661689 -0.000568120 8 1 -0.002311819 0.001020617 0.003510964 9 1 -0.002311963 -0.001020464 0.003510823 10 1 -0.000558452 -0.000179111 0.001755401 11 1 -0.001302995 0.000574646 -0.001931008 12 1 -0.000559032 0.000178635 0.001758705 13 1 -0.001305613 -0.000573418 -0.001930354 14 1 0.000918004 0.000662282 -0.000569118 15 6 -0.044207304 0.016177685 0.035020199 16 6 -0.044223870 -0.016187202 0.035024912 17 6 -0.005589517 -0.000000527 -0.002846738 18 1 0.001752532 -0.003012076 -0.000743585 19 1 0.001754642 0.003013211 -0.000745041 20 1 -0.000094659 -0.000000036 -0.000159188 21 1 -0.000482465 0.000000066 -0.000390169 22 8 -0.003619003 -0.001931294 -0.002819383 23 8 -0.003618549 0.001932089 -0.002820436 ------------------------------------------------------------------- Cartesian Forces: Max 0.053569913 RMS 0.014643419 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= -0.0010611414 Current lowest Hessian eigenvalue = 0.0006211955 Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001579800 at pt 47 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.06149 # OF POINTS ALONG THE PATH = 58 # 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 -2.056945 -0.673247 -0.703241 2 6 0 -2.056826 0.673459 -0.703205 3 6 0 -0.961762 1.320125 0.053710 4 6 0 -0.725890 0.770791 1.458316 5 6 0 -0.725766 -0.771003 1.458187 6 6 0 -0.962028 -1.320166 0.053618 7 1 0 -0.945730 2.416075 0.017620 8 1 0 -2.715228 1.278750 -1.313088 9 1 0 -2.715459 -1.278375 -1.313173 10 1 0 0.257528 1.153586 1.804007 11 1 0 -1.469998 1.155167 2.177254 12 1 0 0.257858 -1.153697 1.803435 13 1 0 -1.469499 -1.155628 2.177377 14 1 0 -0.946057 -2.416095 0.017328 15 6 0 0.484843 0.760430 -0.883872 16 6 0 0.484873 -0.760306 -0.884035 17 6 0 2.330116 -0.000052 0.372083 18 1 0 0.456983 1.329616 -1.814029 19 1 0 0.456880 -1.329399 -1.814219 20 1 0 2.196842 -0.000151 1.462525 21 1 0 3.371774 -0.000039 0.021882 22 8 0 1.674370 1.161395 -0.184675 23 8 0 1.674337 -1.161405 -0.184873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.397068 1.479954 0.000000 4 C 2.920494 2.540283 1.526538 0.000000 5 C 2.540347 2.920583 2.530032 1.541794 0.000000 6 C 1.479926 2.397061 2.640290 2.530028 1.526504 7 H 3.361302 2.188798 1.096662 2.197929 3.504438 8 H 2.148381 1.082510 2.223622 3.449082 3.979875 9 H 1.082514 2.148374 3.419945 3.979775 3.449164 10 H 3.870452 3.445703 2.139613 1.110471 2.188722 11 H 3.461915 2.978835 2.189739 1.103772 2.186565 12 H 3.445660 3.870337 3.266314 2.188727 1.110481 13 H 2.979219 3.462408 3.301077 2.186572 1.103771 14 H 2.188792 3.361298 3.736430 3.504449 2.197938 15 C 2.923823 2.549566 1.812452 2.636631 3.048950 16 C 2.549727 2.923802 2.701908 3.049067 2.636620 17 C 4.566817 4.566741 3.560995 3.333658 3.333527 18 H 3.400756 2.825545 2.345501 3.524161 4.064344 19 H 2.825618 3.400663 3.538598 4.064385 3.524074 20 H 4.820612 4.820563 3.701981 3.022703 3.022560 21 H 5.518152 5.518066 4.530273 4.410031 4.409897 22 O 4.190171 3.798523 2.651643 2.934831 3.491963 23 O 3.798614 4.190105 3.628213 3.492069 2.934716 6 7 8 9 10 6 C 0.000000 7 H 3.736450 0.000000 8 H 3.419935 2.489059 0.000000 9 H 2.223596 4.307193 2.557124 0.000000 10 H 3.266593 2.496575 4.309202 4.946705 0.000000 11 H 3.300778 2.555145 3.707878 4.433551 1.767388 12 H 2.139555 4.169057 4.946590 4.309223 2.307284 13 H 2.189738 4.206655 4.434116 3.708291 2.907662 14 H 1.096647 4.832171 4.307186 2.489061 4.169348 15 C 2.702073 2.366514 3.270066 3.818763 2.725975 16 C 1.812777 3.598472 3.818701 3.270272 3.307603 17 C 3.561227 4.085888 5.470890 5.471016 2.770724 18 H 3.538790 2.550086 3.211923 4.137252 3.627803 19 H 2.345676 4.399037 4.137129 3.212068 4.392780 20 H 3.702151 4.219201 5.785157 5.785244 2.282249 21 H 4.530517 4.947572 6.361528 6.361675 3.768999 22 O 3.628432 2.912056 4.533834 5.147482 2.441794 23 O 2.651887 4.438933 5.147379 4.533988 3.364845 11 12 13 14 15 11 H 0.000000 12 H 2.907934 0.000000 13 H 2.310795 1.767371 0.000000 14 H 4.206389 2.496646 2.555109 0.000000 15 C 3.653452 3.307117 4.106333 3.598604 0.000000 16 C 4.106342 2.725581 3.653504 2.366782 1.520735 17 C 4.362802 2.770184 4.362513 4.086126 2.358133 18 H 4.435541 4.392328 5.081249 4.399175 1.090844 19 H 5.081120 3.627382 4.435535 2.550236 2.287731 20 H 3.910410 2.281786 3.910012 4.219383 3.002500 21 H 5.424287 3.768466 5.423972 4.947829 3.119788 22 O 3.932657 3.364333 4.564186 4.439130 1.436880 23 O 4.564317 2.441279 3.932425 2.912318 2.365787 16 17 18 19 20 16 C 0.000000 17 C 2.358122 0.000000 18 H 2.287671 3.171077 0.000000 19 H 1.090822 3.171134 2.659014 0.000000 20 H 3.002501 1.098556 3.940964 3.940992 0.000000 21 H 3.119757 1.098951 3.692500 3.692570 1.859010 22 O 2.365785 1.445317 2.040864 3.215859 2.082171 23 O 1.436848 1.445333 3.215787 2.040880 2.082173 21 22 23 21 H 0.000000 22 O 2.067070 0.000000 23 O 2.067078 2.322800 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374882 1.1290337 1.0468389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2137624255 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000178 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.704068021774E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.85D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.38D-06 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.26D-06 Max=2.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.62D-07 Max=3.10D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=5.09D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.38D-08 NDo= 72 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 0.000001677 0.002731602 -0.003771225 2 6 0.000002337 -0.002730680 -0.003771595 3 6 0.051608665 -0.013774229 -0.027308955 4 6 0.000296405 -0.000173355 -0.000973371 5 6 0.000290070 0.000172717 -0.000962057 6 6 0.051635023 0.013783454 -0.027321464 7 1 0.001118860 -0.000690599 -0.000650275 8 1 -0.002204174 0.001009695 0.003616845 9 1 -0.002204299 -0.001009610 0.003616855 10 1 -0.000635740 -0.000131016 0.001829811 11 1 -0.001419782 0.000579723 -0.002152394 12 1 -0.000636346 0.000130580 0.001833274 13 1 -0.001422584 -0.000578525 -0.002151986 14 1 0.001121208 0.000691286 -0.000651343 15 6 -0.042342290 0.014262774 0.034327099 16 6 -0.042363618 -0.014274558 0.034335428 17 6 -0.005940900 -0.000000760 -0.002909917 18 1 0.001236908 -0.002920654 -0.000370481 19 1 0.001238686 0.002921657 -0.000371462 20 1 -0.000116371 -0.000000022 -0.000166863 21 1 -0.000517201 0.000000018 -0.000410595 22 8 -0.004373330 -0.001908672 -0.002807300 23 8 -0.004373202 0.001909174 -0.002808030 ------------------------------------------------------------------- Cartesian Forces: Max 0.051635023 RMS 0.014136379 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 = 0.000005089 at pt 29 Maximum DWI gradient std dev = 0.001387551 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.31919 # OF POINTS ALONG THE PATH = 59 # 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 -2.056763 -0.672448 -0.704353 2 6 0 -2.056645 0.672659 -0.704317 3 6 0 -0.945030 1.315636 0.044781 4 6 0 -0.725750 0.770727 1.457876 5 6 0 -0.725629 -0.770939 1.457750 6 6 0 -0.945287 -1.315674 0.044684 7 1 0 -0.940956 2.413378 0.014909 8 1 0 -2.723782 1.282769 -1.298725 9 1 0 -2.724013 -1.282394 -1.298810 10 1 0 0.254895 1.153185 1.811343 11 1 0 -1.475842 1.157444 2.168405 12 1 0 0.255223 -1.153297 1.810785 13 1 0 -1.475354 -1.157902 2.168529 14 1 0 -0.941273 -2.413395 0.014613 15 6 0 0.471180 0.764841 -0.872648 16 6 0 0.471203 -0.764721 -0.872808 17 6 0 2.328093 -0.000052 0.371112 18 1 0 0.460930 1.318447 -1.815103 19 1 0 0.460833 -1.318227 -1.815295 20 1 0 2.196334 -0.000151 1.461856 21 1 0 3.369665 -0.000039 0.020223 22 8 0 1.673191 1.160927 -0.185367 23 8 0 1.673158 -1.160937 -0.185566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345107 0.000000 3 C 2.397839 1.486693 0.000000 4 C 2.920544 2.540861 1.530309 0.000000 5 C 2.540927 2.920636 2.529508 1.541665 0.000000 6 C 1.486666 2.397830 2.631310 2.529501 1.530275 7 H 3.359269 2.189098 1.098156 2.196991 3.502574 8 H 2.149666 1.081955 2.229360 3.442842 3.975988 9 H 1.081958 2.149659 3.423416 3.975886 3.442927 10 H 3.873684 3.450024 2.141717 1.110351 2.188311 11 H 3.455245 2.970670 2.194667 1.103195 2.187810 12 H 3.449988 3.873576 3.264201 2.188315 1.110361 13 H 2.971053 3.455734 3.303020 2.187817 1.103194 14 H 2.189094 3.359263 3.729156 3.502583 2.197001 15 C 2.912837 2.535099 1.775022 2.619927 3.036730 16 C 2.535252 2.912810 2.678726 3.036837 2.619913 17 C 4.564615 4.564539 3.542720 3.331834 3.331706 18 H 3.396499 2.826494 2.331502 3.524286 4.060175 19 H 2.826573 3.396409 3.517609 4.060216 3.524208 20 H 4.820091 4.820042 3.688843 3.022060 3.021919 21 H 5.515729 5.515643 4.510898 4.408327 4.408197 22 O 4.188456 3.797286 2.632866 2.933841 3.490884 23 O 3.797378 4.188390 3.611286 3.490987 2.933729 6 7 8 9 10 6 C 0.000000 7 H 3.729173 0.000000 8 H 3.423404 2.486439 0.000000 9 H 2.229338 4.308582 2.565162 0.000000 10 H 3.264473 2.499064 4.308344 4.947624 0.000000 11 H 3.302725 2.549709 3.687011 4.419538 1.767190 12 H 2.141659 4.168595 4.947519 4.308375 2.306482 13 H 2.194671 4.204486 4.420101 3.687423 2.909032 14 H 1.098141 4.826773 4.308576 2.486444 4.168879 15 C 2.678884 2.345114 3.264593 3.818643 2.720551 16 C 1.775327 3.589226 3.818579 3.264791 3.306027 17 C 3.542942 4.078996 5.473155 5.473282 2.775315 18 H 3.517790 2.552078 3.226500 4.144247 3.636052 19 H 2.331674 4.386289 4.144127 3.226652 4.393494 20 H 3.689005 4.214423 5.785691 5.785778 2.285062 21 H 4.511131 4.940249 6.365164 6.365311 3.773569 22 O 3.611496 2.905599 4.537375 5.152181 2.449178 23 O 2.633100 4.432777 5.152078 4.537530 3.369611 11 12 13 14 15 11 H 0.000000 12 H 2.909296 0.000000 13 H 2.315346 1.767173 0.000000 14 H 4.204222 2.499137 2.549679 0.000000 15 C 3.632222 3.305557 4.090806 3.589351 0.000000 16 C 4.090804 2.720167 3.632273 2.345364 1.529562 17 C 4.363483 2.774783 4.363203 4.079224 2.362230 18 H 4.432307 4.393051 5.074527 4.386420 1.093071 19 H 5.074399 3.635648 4.432312 2.552226 2.286452 20 H 3.914603 2.284602 3.914214 4.214598 3.001879 21 H 5.425255 3.773044 5.424949 4.940496 3.127855 22 O 3.931496 3.369108 4.564113 4.432966 1.440163 23 O 4.564239 2.448676 3.931273 2.905851 2.371805 16 17 18 19 20 16 C 0.000000 17 C 2.362223 0.000000 18 H 2.286397 3.162954 0.000000 19 H 1.093050 3.163009 2.636673 0.000000 20 H 3.001882 1.098672 3.935579 3.935607 0.000000 21 H 3.127831 1.099088 3.683418 3.683483 1.858765 22 O 2.371807 1.444452 2.037260 3.205102 2.082096 23 O 1.440134 1.444467 3.205033 2.037276 2.082098 21 22 23 21 H 0.000000 22 O 2.065946 0.000000 23 O 2.065954 2.321864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436968 1.1336563 1.0500488 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5628561782 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.791928144676E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.64D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.27D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.08D-06 Max=8.46D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=3.30D-07 Max=2.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.76D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=6.27D-08 NDo= 72 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 0.001052484 0.002004609 -0.002938279 2 6 0.001051979 -0.002003675 -0.002938561 3 6 0.048567974 -0.013041234 -0.026116510 4 6 0.000533535 -0.000203481 -0.001645882 5 6 0.000527506 0.000203251 -0.001635630 6 6 0.048601021 0.013053076 -0.026133093 7 1 0.001280930 -0.000683771 -0.000712814 8 1 -0.002054883 0.000976886 0.003664479 9 1 -0.002054924 -0.000976893 0.003664645 10 1 -0.000706363 -0.000075258 0.001859527 11 1 -0.001506469 0.000560587 -0.002324275 12 1 -0.000707028 0.000074847 0.001863126 13 1 -0.001509448 -0.000559456 -0.002324210 14 1 0.001283376 0.000684573 -0.000713949 15 6 -0.039415449 0.012218764 0.032778519 16 6 -0.039441145 -0.012232605 0.032790489 17 6 -0.006202870 -0.000001020 -0.002915764 18 1 0.000762333 -0.002771114 -0.000072088 19 1 0.000763683 0.002771891 -0.000072558 20 1 -0.000139288 -0.000000004 -0.000171902 21 1 -0.000545582 -0.000000039 -0.000425076 22 8 -0.005070522 -0.001836269 -0.002739923 23 8 -0.005070849 0.001836335 -0.002740273 ------------------------------------------------------------------- Cartesian Forces: Max 0.048601021 RMS 0.013308645 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 = 0.000005222 at pt 29 Maximum DWI gradient std dev = 0.001307932 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.57689 # OF POINTS ALONG THE PATH = 60 # 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 -2.056209 -0.671821 -0.705245 2 6 0 -2.056090 0.672033 -0.705209 3 6 0 -0.928360 1.311168 0.035774 4 6 0 -0.725530 0.770650 1.457174 5 6 0 -0.725411 -0.770862 1.457052 6 6 0 -0.928604 -1.311201 0.035670 7 1 0 -0.935247 2.410585 0.011785 8 1 0 -2.732257 1.286904 -1.283253 9 1 0 -2.732488 -1.286529 -1.283336 10 1 0 0.251796 1.153003 1.819248 11 1 0 -1.482420 1.159758 2.158313 12 1 0 0.252121 -1.153118 1.818705 13 1 0 -1.481946 -1.160211 2.158436 14 1 0 -0.935553 -2.410599 0.011484 15 6 0 0.457752 0.768825 -0.861319 16 6 0 0.457765 -0.768711 -0.861473 17 6 0 2.325847 -0.000053 0.370079 18 1 0 0.463277 1.307189 -1.815134 19 1 0 0.463185 -1.306966 -1.815328 20 1 0 2.195690 -0.000151 1.461122 21 1 0 3.367297 -0.000040 0.018396 22 8 0 1.671751 1.160452 -0.186084 23 8 0 1.671718 -1.160462 -0.186283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343854 0.000000 3 C 2.398624 1.493092 0.000000 4 C 2.920185 2.540869 1.534170 0.000000 5 C 2.540937 2.920278 2.529045 1.541512 0.000000 6 C 1.493068 2.398613 2.622369 2.529034 1.534138 7 H 3.357368 2.189277 1.099701 2.196023 3.500633 8 H 2.151218 1.081389 2.234829 3.435608 3.971284 9 H 1.081392 2.151212 3.426800 3.971178 3.435695 10 H 3.876846 3.454063 2.144426 1.110161 2.188007 11 H 3.447301 2.960867 2.198881 1.102671 2.189092 12 H 3.454035 3.876746 3.262681 2.188010 1.110172 13 H 2.961245 3.447786 3.304522 2.189100 1.102669 14 H 2.189273 3.357361 3.721853 3.500639 2.196034 15 C 2.901693 2.520544 1.737877 2.602992 3.024128 16 C 2.520686 2.901660 2.655615 3.024226 2.602973 17 C 4.561799 4.561724 3.524334 3.329664 3.329539 18 H 3.390597 2.825344 2.315714 3.522660 4.054439 19 H 2.825427 3.390509 3.495369 4.054479 3.522590 20 H 4.819017 4.818968 3.675713 3.021204 3.021066 21 H 5.512655 5.512569 4.491352 4.406278 4.406150 22 O 4.186219 3.795371 2.613908 2.932439 3.489448 23 O 3.795462 4.186153 3.594256 3.489548 2.932331 6 7 8 9 10 6 C 0.000000 7 H 3.721869 0.000000 8 H 3.426787 2.483753 0.000000 9 H 2.234811 4.309997 2.573433 0.000000 10 H 3.262943 2.501500 4.306740 4.948060 0.000000 11 H 3.304235 2.543923 3.663691 4.403628 1.767064 12 H 2.144369 4.168307 4.947965 4.306780 2.306121 13 H 2.198891 4.202092 4.404188 3.664097 2.910648 14 H 1.099686 4.821184 4.309990 2.483761 4.168581 15 C 2.655764 2.323388 3.259232 3.818405 2.715777 16 C 1.738155 3.579244 3.818336 3.259420 3.304795 17 C 3.524542 4.071153 5.474868 5.474994 2.780525 18 H 3.495537 2.551664 3.239560 4.150072 3.643793 19 H 2.315877 4.371973 4.149954 3.239716 4.393891 20 H 3.675864 4.208918 5.785565 5.785651 2.288393 21 H 4.491571 4.931840 6.368287 6.368433 3.778747 22 O 3.594452 2.898003 4.540380 5.156452 2.457170 23 O 2.614127 4.425820 5.156350 4.540534 3.374975 11 12 13 14 15 11 H 0.000000 12 H 2.910904 0.000000 13 H 2.319969 1.767047 0.000000 14 H 4.201832 2.501575 2.543899 0.000000 15 C 3.610439 3.304342 4.074620 3.579361 0.000000 16 C 4.074607 2.715403 3.610486 2.323615 1.537536 17 C 4.364154 2.780003 4.363883 4.071370 2.365860 18 H 4.426709 4.393459 5.065690 4.372094 1.095276 19 H 5.065563 3.643407 4.426723 2.551806 2.284530 20 H 3.919178 2.287937 3.918800 4.209084 3.000913 21 H 5.426245 3.778231 5.425950 4.932075 3.135363 22 O 3.930012 3.374483 4.563777 4.425999 1.443296 23 O 4.563895 2.456682 3.929797 2.898244 2.377296 16 17 18 19 20 16 C 0.000000 17 C 2.365859 0.000000 18 H 2.284482 3.154870 0.000000 19 H 1.095257 3.154923 2.614155 0.000000 20 H 3.000919 1.098779 3.929917 3.929944 0.000000 21 H 3.135347 1.099227 3.674781 3.674843 1.858527 22 O 2.377305 1.443583 2.033653 3.194248 2.082018 23 O 1.443272 1.443597 3.194181 2.033668 2.082021 21 22 23 21 H 0.000000 22 O 2.064808 0.000000 23 O 2.064815 2.320914 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9503107 1.1385585 1.0534092 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9433091632 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.873782691414E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-08 NDo= 72 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 0.001997925 0.001439549 -0.002097237 2 6 0.001995918 -0.001438602 -0.002097365 3 6 0.044389466 -0.011812052 -0.024075098 4 6 0.000681956 -0.000214201 -0.002245747 5 6 0.000676387 0.000214385 -0.002236854 6 6 0.044428455 0.011826386 -0.024095268 7 1 0.001392288 -0.000638318 -0.000750448 8 1 -0.001868692 0.000921410 0.003647172 9 1 -0.001868588 -0.000921543 0.003647481 10 1 -0.000767806 -0.000015448 0.001842891 11 1 -0.001558473 0.000516448 -0.002435335 12 1 -0.000768561 0.000015047 0.001846587 13 1 -0.001561612 -0.000515417 -0.002435702 14 1 0.001394819 0.000639248 -0.000751635 15 6 -0.035409705 0.010055378 0.030317738 16 6 -0.035438801 -0.010070811 0.030332981 17 6 -0.006361738 -0.000001308 -0.002863152 18 1 0.000354244 -0.002572733 0.000141167 19 1 0.000355115 0.002573195 0.000141204 20 1 -0.000162983 0.000000018 -0.000174036 21 1 -0.000565986 -0.000000109 -0.000432610 22 8 -0.005666366 -0.001709112 -0.002613403 23 8 -0.005667261 0.001708590 -0.002613330 ------------------------------------------------------------------- Cartesian Forces: Max 0.044428455 RMS 0.012146609 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 = 0.000005559 at pt 19 Maximum DWI gradient std dev = 0.001351421 at pt 36 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 = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 2.83458 # OF POINTS ALONG THE PATH = 61 # 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 -2.055241 -0.671327 -0.705896 2 6 0 -2.055124 0.671539 -0.705860 3 6 0 -0.911753 1.306798 0.026757 4 6 0 -0.725249 0.770564 1.456176 5 6 0 -0.725131 -0.770776 1.456057 6 6 0 -0.911981 -1.306825 0.026644 7 1 0 -0.928526 2.407788 0.008212 8 1 0 -2.740720 1.291187 -1.266358 9 1 0 -2.740950 -1.290813 -1.266440 10 1 0 0.248105 1.153091 1.827829 11 1 0 -1.489887 1.162060 2.146777 12 1 0 0.248427 -1.153208 1.827304 13 1 0 -1.489429 -1.162508 2.146898 14 1 0 -0.928820 -2.407797 0.007905 15 6 0 0.444657 0.772368 -0.849917 16 6 0 0.444658 -0.772259 -0.850065 17 6 0 2.323316 -0.000053 0.368967 18 1 0 0.464146 1.295732 -1.814351 19 1 0 0.464057 -1.295508 -1.814544 20 1 0 2.194861 -0.000151 1.460306 21 1 0 3.364599 -0.000040 0.016353 22 8 0 1.669997 1.159972 -0.186832 23 8 0 1.669964 -1.159983 -0.187031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342865 0.000000 3 C 2.399442 1.499193 0.000000 4 C 2.919330 2.540231 1.538041 0.000000 5 C 2.540300 2.919425 2.528645 1.541340 0.000000 6 C 1.499172 2.399430 2.613624 2.528632 1.538013 7 H 3.355650 2.189448 1.101274 2.195091 3.498699 8 H 2.153011 1.080816 2.239979 3.427151 3.965581 9 H 1.080819 2.153005 3.430146 3.965472 3.427237 10 H 3.879906 3.457794 2.147734 1.109897 2.187846 11 H 3.437831 2.949177 2.202198 1.102212 2.190389 12 H 3.457774 3.879816 3.261843 2.187848 1.109907 13 H 2.949549 3.438309 3.305478 2.190397 1.102209 14 H 2.189444 3.355642 3.714683 3.498702 2.195102 15 C 2.890413 2.505958 1.701183 2.585875 3.011182 16 C 2.506087 2.890374 2.632708 3.011268 2.585848 17 C 4.558257 4.558183 3.505802 3.327105 3.326983 18 H 3.383091 2.822249 2.298456 3.519490 4.047272 19 H 2.822334 3.383006 3.472066 4.047309 3.519424 20 H 4.817289 4.817242 3.662545 3.020109 3.019973 21 H 5.508805 5.508721 4.471591 4.403837 4.403712 22 O 4.183358 3.792688 2.594728 2.930583 3.487623 23 O 3.792778 4.183293 3.577147 3.487720 2.930478 6 7 8 9 10 6 C 0.000000 7 H 3.714696 0.000000 8 H 3.430133 2.481003 0.000000 9 H 2.239967 4.311528 2.582000 0.000000 10 H 3.262094 2.503943 4.304200 4.947891 0.000000 11 H 3.305199 2.537800 3.637410 4.385408 1.767039 12 H 2.147678 4.168334 4.947809 4.304249 2.306299 13 H 2.202215 4.199477 4.385963 3.637808 2.912530 14 H 1.101260 4.815585 4.311521 2.481012 4.168597 15 C 2.632845 2.301438 3.254109 3.818154 2.711809 16 C 1.701426 3.568610 3.818081 3.254284 3.304047 17 C 3.505993 4.062305 5.475952 5.476076 2.786489 18 H 3.472218 2.549105 3.251382 4.154885 3.651369 19 H 2.298604 4.356160 4.154768 3.251540 4.394218 20 H 3.662683 4.202653 5.784653 5.784737 2.292356 21 H 4.471792 4.922258 6.370834 6.370979 3.784665 22 O 3.577327 2.889188 4.542799 5.160267 2.465904 23 O 2.594930 4.418061 5.160166 4.542951 3.381073 11 12 13 14 15 11 H 0.000000 12 H 2.912776 0.000000 13 H 2.324569 1.767023 0.000000 14 H 4.199221 2.504021 2.537778 0.000000 15 C 3.588106 3.303613 4.057750 3.568718 0.000000 16 C 4.057724 2.711445 3.588144 2.301638 1.544627 17 C 4.364819 2.785979 4.364558 4.062510 2.368897 18 H 4.418897 4.393802 5.054789 4.356271 1.097462 19 H 5.054662 3.651000 4.418916 2.549237 2.281884 20 H 3.924200 2.291906 3.923834 4.202810 2.999522 21 H 5.427267 3.784160 5.426982 4.922480 3.142148 22 O 3.928182 3.380593 4.563133 4.418229 1.446159 23 O 4.563245 2.465433 3.927976 2.889415 2.382179 16 17 18 19 20 16 C 0.000000 17 C 2.368902 0.000000 18 H 2.281845 3.146816 0.000000 19 H 1.097445 3.146866 2.591241 0.000000 20 H 2.999529 1.098873 3.924037 3.924064 0.000000 21 H 3.142142 1.099366 3.666487 3.666546 1.858303 22 O 2.382194 1.442705 2.030104 3.183256 2.081930 23 O 1.446139 1.442719 3.183191 2.030118 2.081933 21 22 23 21 H 0.000000 22 O 2.063635 0.000000 23 O 2.063642 2.319955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9573196 1.1437772 1.0569379 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3564654846 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.947531068518E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.94D-05 Max=4.35D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.40D-06 Max=6.10D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.81D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.54D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=4.08D-08 Max=2.92D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.56D-08 NDo= 72 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 0.002807212 0.000993715 -0.001241189 2 6 0.002803396 -0.000992758 -0.001241060 3 6 0.039005965 -0.010060663 -0.021163473 4 6 0.000716967 -0.000201637 -0.002732052 5 6 0.000711984 0.000202256 -0.002724789 6 6 0.039049172 0.010076977 -0.021186089 7 1 0.001443192 -0.000552037 -0.000757457 8 1 -0.001647618 0.000839660 0.003552261 9 1 -0.001647294 -0.000839948 0.003552700 10 1 -0.000816972 0.000044782 0.001776307 11 1 -0.001569362 0.000445498 -0.002470434 12 1 -0.000817850 -0.000045187 0.001780031 13 1 -0.001572622 -0.000444594 -0.002471311 14 1 0.001445784 0.000553074 -0.000758672 15 6 -0.030289303 0.007772368 0.026862554 16 6 -0.030320001 -0.007788561 0.026880117 17 6 -0.006391596 -0.000001642 -0.002745205 18 1 0.000031358 -0.002328503 0.000264027 19 1 0.000031761 0.002328595 0.000264511 20 1 -0.000187031 0.000000043 -0.000172622 21 1 -0.000575593 -0.000000187 -0.000431119 22 8 -0.006105016 -0.001517501 -0.002418797 23 8 -0.006106534 0.001516249 -0.002418240 ------------------------------------------------------------------- Cartesian Forces: Max 0.039049172 RMS 0.010631225 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 = 0.000006013 at pt 19 Maximum DWI gradient std dev = 0.001563664 at pt 36 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 = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09227 # OF POINTS ALONG THE PATH = 62 # 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 -2.053779 -0.670936 -0.706248 2 6 0 -2.053664 0.671149 -0.706212 3 6 0 -0.895217 1.302648 0.017816 4 6 0 -0.724938 0.770477 1.454825 5 6 0 -0.724823 -0.770688 1.454709 6 6 0 -0.895424 -1.302667 0.017692 7 1 0 -0.920627 2.405115 0.004120 8 1 0 -2.749285 1.295659 -1.247529 9 1 0 -2.749512 -1.295287 -1.247609 10 1 0 0.243609 1.153524 1.837294 11 1 0 -1.498521 1.164275 2.133460 12 1 0 0.243926 -1.153642 1.836790 13 1 0 -1.498080 -1.164718 2.133575 14 1 0 -0.920907 -2.405118 0.003806 15 6 0 0.432053 0.775412 -0.838505 16 6 0 0.432040 -0.775311 -0.838644 17 6 0 2.320399 -0.000054 0.367747 18 1 0 0.463651 1.283885 -1.813002 19 1 0 0.463563 -1.283662 -1.813191 20 1 0 2.193765 -0.000151 1.459379 21 1 0 3.361450 -0.000042 0.014019 22 8 0 1.667845 1.159495 -0.187620 23 8 0 1.667812 -1.159506 -0.187818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342085 0.000000 3 C 2.400327 1.504994 0.000000 4 C 2.917829 2.538791 1.541817 0.000000 5 C 2.538861 2.917927 2.528324 1.541164 0.000000 6 C 1.504979 2.400315 2.605316 2.528308 1.541793 7 H 3.354213 2.189745 1.102844 2.194284 3.496895 8 H 2.155043 1.080243 2.244708 3.417092 3.958577 9 H 1.080245 2.155037 3.433508 3.958463 3.417176 10 H 3.882815 3.461152 2.151666 1.109546 2.187881 11 H 3.426406 2.935148 2.204331 1.101840 2.191664 12 H 3.461141 3.882736 3.261852 2.187882 1.109555 13 H 2.935510 3.426875 3.305719 2.191672 1.101837 14 H 2.189740 3.354204 3.707882 3.496893 2.194295 15 C 2.879023 2.491417 1.665204 2.568660 2.997936 16 C 2.491529 2.878977 2.610182 2.998009 2.568623 17 C 4.553787 4.553716 3.487072 3.324084 3.323964 18 H 3.373971 2.817322 2.280080 3.514972 4.038772 19 H 2.817404 3.373887 3.447879 4.038806 3.514908 20 H 4.814719 4.814673 3.649273 3.018727 3.018593 21 H 5.503961 5.503879 4.451542 4.400931 4.400808 22 O 4.179705 3.789069 2.575263 2.928203 3.485357 23 O 3.789156 4.179642 3.560001 3.485450 2.928101 6 7 8 9 10 6 C 0.000000 7 H 3.707893 0.000000 8 H 3.433495 2.478207 0.000000 9 H 2.244702 4.313307 2.590946 0.000000 10 H 3.262089 2.506483 4.300436 4.946926 0.000000 11 H 3.305450 2.531350 3.607321 4.364178 1.767158 12 H 2.151614 4.168887 4.946859 4.300494 2.307166 13 H 2.204355 4.196634 4.364726 3.607705 2.914706 14 H 1.102833 4.810233 4.313300 2.478217 4.169138 15 C 2.610303 2.279406 3.249441 3.818051 2.708944 16 C 1.665406 3.557396 3.817974 3.249600 3.304022 17 C 3.487242 4.052322 5.476284 5.476404 2.793451 18 H 3.448011 2.544664 3.262338 4.158872 3.659245 19 H 2.280206 4.338856 4.158757 3.262494 4.394804 20 H 3.649396 4.195536 5.782751 5.782832 2.297148 21 H 4.451721 4.911320 6.372709 6.372851 3.791567 22 O 3.560160 2.878979 4.544555 5.163582 2.475633 23 O 2.575442 4.409465 5.163484 4.544705 3.388147 11 12 13 14 15 11 H 0.000000 12 H 2.914940 0.000000 13 H 2.328993 1.767141 0.000000 14 H 4.196383 2.506563 2.531331 0.000000 15 C 3.565235 3.303611 4.040145 3.557494 0.000000 16 C 4.040107 2.708592 3.565261 2.279574 1.550723 17 C 4.365496 2.792954 4.365246 4.052511 2.371127 18 H 4.408966 4.394405 5.041777 4.338956 1.099631 19 H 5.041649 3.658894 4.408985 2.544779 2.278331 20 H 3.929789 2.296705 3.929437 4.195681 2.997565 21 H 5.428350 3.791074 5.428077 4.911525 3.147935 22 O 3.925978 3.387681 4.562126 4.409620 1.448569 23 O 4.562231 2.475181 3.925782 2.879189 2.386295 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 H 2.278302 3.138738 0.000000 19 H 1.099616 3.138786 2.567547 0.000000 20 H 2.997576 1.098953 3.917974 3.917999 0.000000 21 H 3.147940 1.099505 3.658376 3.658433 1.858105 22 O 2.386320 1.441809 2.026678 3.172033 2.081820 23 O 1.448556 1.441822 3.171969 2.026689 2.081824 21 22 23 21 H 0.000000 22 O 2.062397 0.000000 23 O 2.062403 2.319001 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9647204 1.1493794 1.0606667 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8051072162 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000378 0.000000 0.000240 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.101095702813 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.61D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.02D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.30D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.40D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.50D-09 Max=3.30D-08 NDo= 72 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 0.003435192 0.000632364 -0.000356397 2 6 0.003429348 -0.000631401 -0.000355904 3 6 0.032362130 -0.007774840 -0.017379692 4 6 0.000605158 -0.000159401 -0.003055434 5 6 0.000600829 0.000160480 -0.003050014 6 6 0.032406488 0.007792055 -0.017402751 7 1 0.001421823 -0.000424135 -0.000726938 8 1 -0.001390875 0.000724143 0.003358309 9 1 -0.001390259 -0.000724614 0.003358832 10 1 -0.000849427 0.000101061 0.001652722 11 1 -0.001528757 0.000344631 -0.002407379 12 1 -0.000850455 -0.000101484 0.001656375 13 1 -0.001532071 -0.000343865 -0.002408809 14 1 0.001424417 0.000425225 -0.000728134 15 6 -0.024044250 0.005387733 0.022322586 16 6 -0.024073590 -0.005403322 0.022340694 17 6 -0.006246222 -0.000002014 -0.002546064 18 1 -0.000191307 -0.002033867 0.000294740 19 1 -0.000191292 0.002033579 0.000295549 20 1 -0.000210778 0.000000063 -0.000166363 21 1 -0.000569573 -0.000000270 -0.000416732 22 8 -0.006307204 -0.001245093 -0.002140147 23 8 -0.006309327 0.001242973 -0.002139050 ------------------------------------------------------------------- Cartesian Forces: Max 0.032406488 RMS 0.008750748 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 = 0.000006466 at pt 19 Maximum DWI gradient std dev = 0.002058334 at pt 36 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.34993 # OF POINTS ALONG THE PATH = 63 # 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 -2.051656 -0.670638 -0.706157 2 6 0 -2.051545 0.670851 -0.706121 3 6 0 -0.878779 1.298936 0.009080 4 6 0 -0.724670 0.770401 1.453014 5 6 0 -0.724557 -0.770611 1.452901 6 6 0 -0.878961 -1.298945 0.008944 7 1 0 -0.911224 2.402783 -0.000615 8 1 0 -2.758150 1.300354 -1.225886 9 1 0 -2.758372 -1.299986 -1.225962 10 1 0 0.237903 1.154433 1.848033 11 1 0 -1.508836 1.166247 2.117778 12 1 0 0.238212 -1.154555 1.847553 13 1 0 -1.508419 -1.166686 2.117881 14 1 0 -0.911487 -2.402778 -0.000936 15 6 0 0.420233 0.777830 -0.827224 16 6 0 0.420204 -0.777737 -0.827354 17 6 0 2.316916 -0.000056 0.366372 18 1 0 0.461893 1.271350 -1.811413 19 1 0 0.461804 -1.271130 -1.811597 20 1 0 2.192238 -0.000150 1.458290 21 1 0 3.357645 -0.000044 0.011273 22 8 0 1.665147 1.159041 -0.188458 23 8 0 1.665113 -1.159054 -0.188655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341489 0.000000 3 C 2.401338 1.510425 0.000000 4 C 2.915390 2.536211 1.545329 0.000000 5 C 2.536280 2.915490 2.528127 1.541012 0.000000 6 C 1.510415 2.401326 2.597881 2.528109 1.545311 7 H 3.353250 2.190356 1.104366 2.193743 3.495423 8 H 2.157327 1.079685 2.248817 3.404760 3.949720 9 H 1.079687 2.157321 3.436945 3.949601 3.404841 10 H 3.885466 3.463975 2.156294 1.109084 2.188208 11 H 3.412244 2.917937 2.204809 1.101600 2.192846 12 H 3.463973 3.885401 3.263015 2.188209 1.109093 13 H 2.918281 3.412699 3.304963 2.192855 1.101596 14 H 2.190350 3.353239 3.701872 3.495416 2.193753 15 C 2.867569 2.477054 1.630456 2.551538 2.984490 16 C 2.477146 2.867516 2.588349 2.984551 2.551488 17 C 4.548012 4.547945 3.468068 3.320488 3.320370 18 H 3.363159 2.810630 2.261052 3.509326 4.029021 19 H 2.810706 3.363077 3.423049 4.029051 3.509261 20 H 4.810927 4.810885 3.635791 3.016974 3.016841 21 H 5.497721 5.497644 4.431099 4.397442 4.397322 22 O 4.174969 3.784192 2.555416 2.925184 3.482571 23 O 3.784274 4.174909 3.542908 3.482662 2.925084 6 7 8 9 10 6 C 0.000000 7 H 3.701881 0.000000 8 H 3.436933 2.475434 0.000000 9 H 2.248818 4.315544 2.600339 0.000000 10 H 3.263234 2.509256 4.294951 4.944823 0.000000 11 H 3.304708 2.524628 3.571954 4.338691 1.767484 12 H 2.156248 4.170321 4.944774 4.295016 2.308988 13 H 2.204841 4.193539 4.339227 3.572316 2.917199 14 H 1.104356 4.805561 4.315536 2.475444 4.170556 15 C 2.588451 2.257550 3.245625 3.818356 2.707780 16 C 1.630608 3.545689 3.818275 3.245763 3.305179 17 C 3.468212 4.040940 5.475640 5.475755 2.801867 18 H 3.423158 2.538618 3.272974 4.162286 3.668158 19 H 2.261149 4.320011 4.162173 3.273123 4.396178 20 H 3.635895 4.187358 5.779485 5.779561 2.303126 21 H 4.431250 4.898669 6.373738 6.373873 3.799907 22 O 3.543043 2.867031 4.545523 5.166309 2.486834 23 O 2.555568 4.399949 5.166216 4.545667 3.396653 11 12 13 14 15 11 H 0.000000 12 H 2.917417 0.000000 13 H 2.332933 1.767468 0.000000 14 H 4.193294 2.509339 2.524607 0.000000 15 C 3.541922 3.304796 4.021752 3.545772 0.000000 16 C 4.021700 2.707441 3.541931 2.257681 1.555568 17 C 4.366241 2.801388 4.366005 4.041110 2.372168 18 H 4.396972 4.395803 5.026480 4.320095 1.101783 19 H 5.026352 3.667828 4.396986 2.538710 2.273534 20 H 3.936160 2.302692 3.935826 4.187490 2.994801 21 H 5.429571 3.799431 5.429312 4.898853 3.152230 22 O 3.923385 3.396205 4.560672 4.400087 1.450226 23 O 4.560769 2.486405 3.923197 2.867221 2.389355 16 17 18 19 20 16 C 0.000000 17 C 2.372189 0.000000 18 H 2.273515 3.130548 0.000000 19 H 1.101772 3.130594 2.542480 0.000000 20 H 2.994814 1.099014 3.911748 3.911771 0.000000 21 H 3.152246 1.099642 3.650206 3.650261 1.857965 22 O 2.389390 1.440883 2.023467 3.160435 2.081665 23 O 1.450219 1.440895 3.160371 2.023476 2.081669 21 22 23 21 H 0.000000 22 O 2.061048 0.000000 23 O 2.061053 2.318095 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9725046 1.1554839 1.0646480 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2937485769 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000458 0.000000 0.000264 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.106184245414 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.72D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.63D-04 Max=2.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.84D-05 Max=4.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.92D-06 Max=5.21D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.37D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.77D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.93D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.59D-09 Max=3.52D-08 NDo= 72 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 0.003803490 0.000328433 0.000574521 2 6 0.003795606 -0.000327525 0.000575504 3 6 0.024496036 -0.004997079 -0.012798137 4 6 0.000298211 -0.000078262 -0.003145360 5 6 0.000294477 0.000079815 -0.003141880 6 6 0.024536809 0.005013375 -0.012818601 7 1 0.001311616 -0.000257939 -0.000649718 8 1 -0.001093821 0.000561689 0.003029274 9 1 -0.001092852 -0.000562347 0.003029811 10 1 -0.000857781 0.000146560 0.001458932 11 1 -0.001418230 0.000209993 -0.002211903 12 1 -0.000858989 -0.000147011 0.001462355 13 1 -0.001421464 -0.000209345 -0.002213858 14 1 0.001314097 0.000258970 -0.000650816 15 6 -0.016786540 0.002987941 0.016640009 16 6 -0.016810262 -0.003000905 0.016655903 17 6 -0.005842922 -0.000002396 -0.002234564 18 1 -0.000299788 -0.001674298 0.000236060 19 1 -0.000299991 0.001673709 0.000236984 20 1 -0.000232620 0.000000069 -0.000152754 21 1 -0.000539326 -0.000000343 -0.000382114 22 8 -0.006146603 -0.000866706 -0.001750670 23 8 -0.006149155 0.000863603 -0.001748978 ------------------------------------------------------------------- Cartesian Forces: Max 0.024536809 RMS 0.006528534 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 = 0.000006682 at pt 19 Maximum DWI gradient std dev = 0.003134019 at pt 73 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 = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60749 # OF POINTS ALONG THE PATH = 64 # 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 -2.048531 -0.670439 -0.705236 2 6 0 -2.048427 0.670653 -0.705199 3 6 0 -0.862550 1.296129 0.000803 4 6 0 -0.724651 0.770375 1.450534 5 6 0 -0.724541 -0.770584 1.450423 6 6 0 -0.862702 -1.296126 0.000652 7 1 0 -0.899685 2.401232 -0.006204 8 1 0 -2.767656 1.305205 -1.199857 9 1 0 -2.767868 -1.304844 -1.199928 10 1 0 0.230141 1.156079 1.860787 11 1 0 -1.521862 1.167586 2.098736 12 1 0 0.230439 -1.156205 1.860338 13 1 0 -1.521475 -1.168020 2.098820 14 1 0 -0.899925 -2.401218 -0.006535 15 6 0 0.409842 0.779362 -0.816503 16 6 0 0.409798 -0.779278 -0.816622 17 6 0 2.312530 -0.000058 0.364770 18 1 0 0.459020 1.257736 -1.810150 19 1 0 0.458929 -1.257522 -1.810325 20 1 0 2.189916 -0.000150 1.456956 21 1 0 3.352802 -0.000047 0.007925 22 8 0 1.661641 1.158682 -0.189345 23 8 0 1.661605 -1.158697 -0.189541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341091 0.000000 3 C 2.402588 1.515243 0.000000 4 C 2.911347 2.531701 1.548275 0.000000 5 C 2.531766 2.911449 2.528190 1.540958 0.000000 6 C 1.515240 2.402579 2.592254 2.528169 1.548263 7 H 3.353156 2.191599 1.105749 2.193722 3.494688 8 H 2.159852 1.079183 2.251909 3.388877 3.937918 9 H 1.079184 2.159847 3.440502 3.937794 3.388950 10 H 3.887542 3.465803 2.161742 1.108468 2.189028 11 H 3.393814 2.895904 2.202848 1.101584 2.193748 12 H 3.465810 3.887494 3.265951 2.189028 1.108477 13 H 2.896222 3.394247 3.302709 2.193758 1.101580 14 H 2.191592 3.353145 3.697543 3.494678 2.193731 15 C 2.856203 2.463187 1.598130 2.535077 2.971213 16 C 2.463256 2.856148 2.567949 2.971261 2.535013 17 C 4.540173 4.540113 3.448725 3.316160 3.316044 18 H 3.350598 2.802298 2.242224 3.502950 4.018237 19 H 2.802364 3.350522 3.398180 4.018262 3.502883 20 H 4.805080 4.805043 3.621915 3.014706 3.014576 21 H 5.489301 5.489231 4.410138 4.393210 4.393091 22 O 4.168597 3.777417 2.535072 2.921365 3.479190 23 O 3.777492 4.168544 3.526153 3.479279 2.921268 6 7 8 9 10 6 C 0.000000 7 H 3.697549 0.000000 8 H 3.440493 2.472934 0.000000 9 H 2.251916 4.318575 2.610049 0.000000 10 H 3.266146 2.512482 4.286790 4.940868 0.000000 11 H 3.302472 2.517887 3.528691 4.306579 1.768125 12 H 2.161704 4.173310 4.940841 4.286860 2.312284 13 H 2.202885 4.190143 4.307096 3.529016 2.919974 14 H 1.105742 4.802450 4.318566 2.472941 4.173523 15 C 2.568027 2.236495 3.243450 3.819525 2.709629 16 C 1.598226 3.533718 3.819444 3.243563 3.308534 17 C 3.448837 4.027671 5.473578 5.473682 2.812661 18 H 3.398259 2.531380 3.284228 4.165573 3.679469 19 H 2.242285 4.299671 4.165465 3.284364 4.399418 20 H 3.621996 4.177691 5.774091 5.774156 2.310987 21 H 4.410255 4.883645 6.373573 6.373697 3.810609 22 O 3.526257 2.852694 4.545468 5.168248 2.500448 23 O 2.535190 4.389409 5.168163 4.545600 3.407509 11 12 13 14 15 11 H 0.000000 12 H 2.920170 0.000000 13 H 2.335605 1.768111 0.000000 14 H 4.189908 2.512567 2.517861 0.000000 15 C 3.518639 3.308184 4.002673 3.533784 0.000000 16 C 4.002611 2.709310 3.518627 2.236583 1.558640 17 C 4.367217 2.812206 4.366996 4.027816 2.371313 18 H 4.383082 4.399073 5.008662 4.299733 1.103899 19 H 5.008537 3.679163 4.383084 2.531439 2.266934 20 H 3.943702 2.310569 3.943391 4.177804 2.990806 21 H 5.431133 3.810156 5.430891 4.883801 3.154073 22 O 3.920470 3.407087 4.558669 4.389525 1.450591 23 O 4.558757 2.500049 3.920291 2.852856 2.390829 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 H 2.266924 3.122150 0.000000 19 H 1.103892 3.122194 2.515258 0.000000 20 H 2.990822 1.099047 3.905414 3.905436 0.000000 21 H 3.154101 1.099775 3.641619 3.641673 1.857954 22 O 2.390874 1.439922 2.020673 3.148355 2.081411 23 O 1.450590 1.439933 3.148290 2.020678 2.081416 21 22 23 21 H 0.000000 22 O 2.059513 0.000000 23 O 2.059516 2.317378 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9805749 1.1622933 1.0689535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8266701934 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000579 0.000000 0.000297 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.109835393601 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.26D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.65D-04 Max=2.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.85D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.99D-06 Max=5.59D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.90D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.08D-08 Max=2.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.65D-09 Max=3.61D-08 NDo= 72 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 0.003757437 0.000065396 0.001553958 2 6 0.003747988 -0.000064735 0.001555528 3 6 0.015759916 -0.001944794 -0.007724613 4 6 -0.000266868 0.000049946 -0.002885207 5 6 -0.000270338 -0.000047969 -0.002883504 6 6 0.015791021 0.001957609 -0.007738761 7 1 0.001088435 -0.000069554 -0.000513674 8 1 -0.000745952 0.000332514 0.002505117 9 1 -0.000744639 -0.000333318 0.002505522 10 1 -0.000827927 0.000167262 0.001170941 11 1 -0.001202969 0.000042283 -0.001832267 12 1 -0.000829338 -0.000167737 0.001173881 13 1 -0.001205879 -0.000041665 -0.001834559 14 1 0.001090595 0.000070365 -0.000514535 15 6 -0.009006780 0.000842030 0.009927402 16 6 -0.009019972 -0.000849855 0.009937618 17 6 -0.005030955 -0.000002673 -0.001752570 18 1 -0.000280056 -0.001222142 0.000102148 19 1 -0.000280217 0.001221481 0.000102878 20 1 -0.000247648 0.000000044 -0.000126852 21 1 -0.000468751 -0.000000382 -0.000312578 22 8 -0.005402270 -0.000353335 -0.001209076 23 8 -0.005404831 0.000349226 -0.001206795 ------------------------------------------------------------------- Cartesian Forces: Max 0.015791021 RMS 0.004100247 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 = 0.000006125 at pt 28 Maximum DWI gradient std dev = 0.005672256 at pt 73 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 = 0.25721 NET REACTION COORDINATE UP TO THIS POINT = 3.86470 # OF POINTS ALONG THE PATH = 65 # 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 -2.043730 -0.670393 -0.702295 2 6 0 -2.043639 0.670607 -0.702255 3 6 0 -0.846997 1.295371 -0.006414 4 6 0 -0.725613 0.770514 1.447024 5 6 0 -0.725508 -0.770720 1.446913 6 6 0 -0.847116 -1.295354 -0.006578 7 1 0 -0.884969 2.401494 -0.012859 8 1 0 -2.778218 1.309539 -1.167065 9 1 0 -2.778407 -1.309191 -1.167134 10 1 0 0.218462 1.158922 1.876802 11 1 0 -1.539582 1.167196 2.075081 12 1 0 0.218739 -1.159057 1.876395 13 1 0 -1.539241 -1.167621 2.075133 14 1 0 -0.885179 -2.401469 -0.013201 15 6 0 0.402488 0.779593 -0.807948 16 6 0 0.402434 -0.779516 -0.808058 17 6 0 2.306658 -0.000061 0.362906 18 1 0 0.455651 1.243140 -1.810532 19 1 0 0.455560 -1.242933 -1.810700 20 1 0 2.185884 -0.000150 1.455289 21 1 0 3.346311 -0.000053 0.003902 22 8 0 1.656947 1.158675 -0.190186 23 8 0 1.656908 -1.158694 -0.190379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341000 0.000000 3 C 2.404297 1.518709 0.000000 4 C 2.904000 2.523207 1.550061 0.000000 5 C 2.523266 2.904103 2.528962 1.541233 0.000000 6 C 1.518711 2.404296 2.590725 2.528939 1.550054 7 H 3.354778 2.194026 1.106793 2.194709 3.495612 8 H 2.162317 1.078836 2.253203 3.367075 3.920966 9 H 1.078837 2.162313 3.444032 3.920836 3.367134 10 H 3.887885 3.465124 2.168023 1.107632 2.190753 11 H 3.368192 2.866055 2.197436 1.101980 2.193816 12 H 3.465141 3.887861 3.271847 2.190755 1.107639 13 H 2.866330 3.368587 3.298237 2.193827 1.101976 14 H 2.194018 3.354770 3.697043 3.495597 2.194715 15 C 2.845629 2.450834 1.571526 2.521427 2.959771 16 C 2.450880 2.845580 2.551247 2.959810 2.521354 17 C 4.528783 4.528736 3.429298 3.311158 3.311045 18 H 3.337170 2.793300 2.225862 3.497203 4.007708 19 H 2.793352 3.337107 3.375661 4.007730 3.497135 20 H 4.795209 4.795183 3.607398 3.011778 3.011653 21 H 5.477281 5.477226 4.388856 4.388273 4.388157 22 O 4.159657 3.767593 2.514397 2.916799 3.475449 23 O 3.767654 4.159617 3.510814 3.475534 2.916703 6 7 8 9 10 6 C 0.000000 7 H 3.697047 0.000000 8 H 3.444031 2.471629 0.000000 9 H 2.253212 4.322804 2.618729 0.000000 10 H 3.272010 2.516419 4.274097 4.933391 0.000000 11 H 3.298025 2.512271 3.473614 4.263700 1.769209 12 H 2.167998 4.179112 4.933393 4.274166 2.317979 13 H 2.197470 4.186450 4.264180 3.473883 2.922611 14 H 1.106790 4.802963 4.322798 2.471628 4.179297 15 C 2.551296 2.218169 3.244487 3.822320 2.717654 16 C 1.571571 3.522580 3.822248 3.244571 3.316604 17 C 3.429372 4.011876 5.469171 5.469253 2.827665 18 H 3.375708 2.524019 3.297934 4.169831 3.695915 19 H 2.225886 4.279147 4.169736 3.298047 4.407130 20 H 3.607451 4.165752 5.764923 5.764970 2.322040 21 H 4.388934 4.865330 6.371503 6.371604 3.825496 22 O 3.510883 2.835027 4.543978 5.168863 2.518269 23 O 2.514477 4.378081 5.168794 4.544086 3.422530 11 12 13 14 15 11 H 0.000000 12 H 2.922777 0.000000 13 H 2.334817 1.769199 0.000000 14 H 4.186232 2.516505 2.512234 0.000000 15 C 3.497675 3.316298 3.984233 3.522623 0.000000 16 C 3.984170 2.717368 3.497645 2.218215 1.559109 17 C 4.368936 2.827248 4.368736 4.011987 2.367409 18 H 4.368606 4.406826 4.988963 4.279182 1.105837 19 H 4.988849 3.695645 4.368592 2.524042 2.258084 20 H 3.952966 2.321650 3.952689 4.165841 2.985087 21 H 5.433618 3.825079 5.433399 4.865450 3.151673 22 O 3.917819 3.422146 4.556197 4.378168 1.448792 23 O 4.556274 2.517913 3.917652 2.835152 2.389962 16 17 18 19 20 16 C 0.000000 17 C 2.367441 0.000000 18 H 2.258079 3.113778 0.000000 19 H 1.105834 3.113817 2.486073 0.000000 20 H 2.985104 1.099039 3.899367 3.899387 0.000000 21 H 3.151707 1.099892 3.632302 3.632351 1.858256 22 O 2.390010 1.438994 2.018853 3.136418 2.080922 23 O 1.448796 1.439003 3.136355 2.018854 2.080929 21 22 23 21 H 0.000000 22 O 2.057735 0.000000 23 O 2.057736 2.317369 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882684 1.1700067 1.0735489 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3864185352 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000777 0.000000 0.000347 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.112017538654 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.10D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.66D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.00D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.13D-06 Max=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.01D-07 Max=2.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.18D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 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 0.002985912 -0.000139679 0.002442289 2 6 0.002976563 0.000139589 0.002444472 3 6 0.007488756 0.000611547 -0.003136896 4 6 -0.001077727 0.000200979 -0.002096346 5 6 -0.001081688 -0.000198807 -0.002095728 6 6 0.007505616 -0.000604547 -0.003142505 7 1 0.000731689 0.000083854 -0.000313075 8 1 -0.000341610 0.000034280 0.001713696 9 1 -0.000340173 -0.000035093 0.001713723 10 1 -0.000730112 0.000130715 0.000757916 11 1 -0.000826950 -0.000121387 -0.001223881 12 1 -0.000731744 -0.000131144 0.000759977 13 1 -0.000829072 0.000122181 -0.001226040 14 1 0.000733223 -0.000083413 -0.000313520 15 6 -0.002292790 -0.000381167 0.003047643 16 6 -0.002293659 0.000380022 0.003050061 17 6 -0.003579900 -0.000002534 -0.001015746 18 1 -0.000132214 -0.000653978 -0.000055834 19 1 -0.000132054 0.000653703 -0.000055620 20 1 -0.000239976 -0.000000025 -0.000079885 21 1 -0.000330863 -0.000000325 -0.000181335 22 8 -0.003729719 0.000250726 -0.000498001 23 8 -0.003731506 -0.000255497 -0.000495364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007505616 RMS 0.001943689 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 = 0.000004008 at pt 33 Maximum DWI gradient std dev = 0.012334182 at pt 37 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 = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 4.12017 # OF POINTS ALONG THE PATH = 66 # 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 -2.037250 -0.670578 -0.694513 2 6 0 -2.037182 0.670789 -0.694466 3 6 0 -0.833725 1.298267 -0.011541 4 6 0 -0.729684 0.771018 1.442600 5 6 0 -0.729592 -0.771217 1.442491 6 6 0 -0.833812 -1.298238 -0.011715 7 1 0 -0.867616 2.404895 -0.019714 8 1 0 -2.788696 1.310726 -1.129489 9 1 0 -2.788843 -1.310401 -1.129567 10 1 0 0.200959 1.162611 1.895518 11 1 0 -1.562759 1.163664 2.049208 12 1 0 0.201196 -1.162763 1.895167 13 1 0 -1.562486 -1.164064 2.049213 14 1 0 -0.867788 -2.404861 -0.020064 15 6 0 0.400979 0.778846 -0.806445 16 6 0 0.400930 -0.778766 -0.806554 17 6 0 2.299399 -0.000067 0.361450 18 1 0 0.454643 1.231931 -1.815007 19 1 0 0.454562 -1.231721 -1.815175 20 1 0 2.178552 -0.000152 1.453794 21 1 0 3.338692 -0.000061 0.001228 22 8 0 1.651703 1.159635 -0.190514 23 8 0 1.651662 -1.159664 -0.190703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 C 2.406506 1.519349 0.000000 4 C 2.890533 2.507319 1.550272 0.000000 5 C 2.507366 2.890633 2.531366 1.542235 0.000000 6 C 1.519353 2.406515 2.596505 2.531342 1.550266 7 H 3.358858 2.197793 1.107177 2.197031 3.499254 8 H 2.163202 1.078674 2.252082 3.338631 3.897368 9 H 1.078674 2.163198 3.446392 3.897241 3.338670 10 H 3.883095 3.458205 2.173902 1.106606 2.193365 11 H 3.334305 2.827675 2.190045 1.102795 2.192267 12 H 3.458226 3.883097 3.280741 2.193368 1.106612 13 H 2.827890 3.334636 3.292548 2.192278 1.102793 14 H 2.197786 3.358858 3.703294 3.499238 2.197034 15 C 2.838718 2.443122 1.557615 2.517273 2.956112 16 C 2.443150 2.838691 2.543715 2.956149 2.517209 17 C 4.513443 4.513418 3.411929 3.307386 3.307281 18 H 3.329351 2.789208 2.217382 3.496724 4.003287 19 H 2.789246 3.329313 3.363572 4.003312 3.496666 20 H 4.778878 4.778869 3.592619 3.008765 3.008649 21 H 5.462088 5.462056 4.369769 4.384496 4.384388 22 O 4.148743 3.755104 2.495717 2.913605 3.473537 23 O 3.755144 4.148724 3.500096 3.473618 2.913517 6 7 8 9 10 6 C 0.000000 7 H 3.703296 0.000000 8 H 3.446401 2.473732 0.000000 9 H 2.252085 4.327390 2.621127 0.000000 10 H 3.280864 2.520563 4.255660 4.919944 0.000000 11 H 3.292374 2.510840 3.410082 4.210569 1.770402 12 H 2.173888 4.187758 4.919974 4.255718 2.325374 13 H 2.190066 4.183392 4.210976 3.410279 2.923488 14 H 1.107176 4.809756 4.327390 2.473720 4.187903 15 C 2.543734 2.207332 3.249812 3.826791 2.736400 16 C 1.557630 3.516251 3.826745 3.249866 3.333186 17 C 3.411966 3.994886 5.461665 5.461713 2.847566 18 H 3.363590 2.519383 3.315930 4.177737 3.719833 19 H 2.217386 4.265772 4.177670 3.316011 4.423391 20 H 3.592642 4.151460 5.750243 5.750262 2.336238 21 H 4.369808 4.845336 6.367226 6.367290 3.845193 22 O 3.500128 2.815460 4.541106 5.167335 2.540905 23 O 2.495761 4.368305 5.167294 4.541176 3.442357 11 12 13 14 15 11 H 0.000000 12 H 2.923615 0.000000 13 H 2.327728 1.770397 0.000000 14 H 4.183209 2.520643 2.510794 0.000000 15 C 3.486991 3.332936 3.973018 3.516270 0.000000 16 C 3.972969 2.736173 3.486956 2.207351 1.557612 17 C 4.372534 2.847210 4.372366 3.994954 2.361076 18 H 4.359671 4.423142 4.974113 4.265783 1.106961 19 H 4.974023 3.719622 4.359650 2.519383 2.250064 20 H 3.963129 2.335897 3.962900 4.151514 2.979141 21 H 5.438079 3.844836 5.437894 4.845409 3.144708 22 O 3.917798 3.442030 4.554884 4.368354 1.445227 23 O 4.554949 2.540613 3.917651 2.815539 2.387712 16 17 18 19 20 16 C 0.000000 17 C 2.361099 0.000000 18 H 2.250059 3.107718 0.000000 19 H 1.106960 3.107747 2.463652 0.000000 20 H 2.979153 1.099008 3.895504 3.895518 0.000000 21 H 3.144732 1.099951 3.624121 3.624157 1.858998 22 O 2.387747 1.438431 2.019197 3.129098 2.080006 23 O 1.445229 1.438437 3.129049 2.019196 2.080012 21 22 23 21 H 0.000000 22 O 2.056111 0.000000 23 O 2.056110 2.319299 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9929232 1.1775365 1.0774504 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8272253064 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000966 0.000000 0.000390 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113071449534 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.01D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.23D-06 Max=6.25D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.68D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.08D-07 Max=2.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.26D-08 Max=2.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.45D-08 NDo= 72 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 0.001359177 -0.000175205 0.002465442 2 6 0.001353070 0.000173837 0.002468088 3 6 0.002630444 0.001049050 -0.000907140 4 6 -0.001477310 0.000222801 -0.000926515 5 6 -0.001482014 -0.000220891 -0.000926026 6 6 0.002636981 -0.001046765 -0.000908202 7 1 0.000340328 0.000082425 -0.000120231 8 1 -0.000023697 -0.000148883 0.000821037 9 1 -0.000022786 0.000148181 0.000820527 10 1 -0.000518308 0.000021179 0.000306676 11 1 -0.000350260 -0.000133857 -0.000571819 12 1 -0.000520059 -0.000021394 0.000307627 13 1 -0.000351210 0.000134896 -0.000573347 14 1 0.000341143 -0.000082255 -0.000120279 15 6 0.000411897 -0.000179671 -0.000908996 16 6 0.000414953 0.000181903 -0.000910378 17 6 -0.001696525 -0.000001642 -0.000132686 18 1 0.000031488 -0.000139798 -0.000114766 19 1 0.000031824 0.000140098 -0.000114913 20 1 -0.000184185 -0.000000074 -0.000015096 21 1 -0.000139066 -0.000000147 0.000000301 22 8 -0.001392626 0.000458642 0.000029325 23 8 -0.001393262 -0.000462429 0.000031370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636981 RMS 0.000872598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000697 at pt 31 Maximum DWI gradient std dev = 0.025660547 at pt 37 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 = 0.25138 NET REACTION COORDINATE UP TO THIS POINT = 4.37156 # OF POINTS ALONG THE PATH = 67 # 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 -2.033038 -0.670821 -0.681953 2 6 0 -2.032994 0.671020 -0.681889 3 6 0 -0.823386 1.301798 -0.015666 4 6 0 -0.737236 0.771623 1.438664 5 6 0 -0.737173 -0.771807 1.438554 6 6 0 -0.823447 -1.301761 -0.015846 7 1 0 -0.851846 2.408536 -0.025608 8 1 0 -2.797678 1.308982 -1.095850 9 1 0 -2.797771 -1.308689 -1.095966 10 1 0 0.181735 1.164553 1.911466 11 1 0 -1.585219 1.160494 2.027824 12 1 0 0.181897 -1.164732 1.911178 13 1 0 -1.585041 -1.160841 2.027773 14 1 0 -0.851974 -2.408496 -0.025956 15 6 0 0.404004 0.778636 -0.812964 16 6 0 0.403966 -0.778543 -0.813079 17 6 0 2.292907 -0.000074 0.362941 18 1 0 0.458625 1.229561 -1.822501 19 1 0 0.458561 -1.229327 -1.822680 20 1 0 2.166559 -0.000156 1.454690 21 1 0 3.333671 -0.000068 0.006970 22 8 0 1.649111 1.160830 -0.190704 23 8 0 1.649068 -1.160870 -0.190886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341841 0.000000 3 C 2.407991 1.518186 0.000000 4 C 2.873459 2.487138 1.550349 0.000000 5 C 2.487170 2.873531 2.534172 1.543430 0.000000 6 C 1.518188 2.408004 2.603558 2.534157 1.550346 7 H 3.362803 2.201086 1.107149 2.199253 3.503071 8 H 2.162315 1.078471 2.250484 3.310277 3.872798 9 H 1.078471 2.162311 3.446721 3.872706 3.310302 10 H 3.872937 3.445881 2.177829 1.105642 2.194888 11 H 3.301084 2.789737 2.185454 1.103362 2.190938 12 H 3.445898 3.872948 3.287414 2.194891 1.105646 13 H 2.789881 3.301309 3.289430 2.190945 1.103361 14 H 2.201080 3.362807 3.710418 3.503060 2.199254 15 C 2.838531 2.442892 1.554306 2.524342 2.962346 16 C 2.442905 2.838525 2.543635 2.962382 2.524302 17 C 4.500611 4.500607 3.398455 3.306730 3.306645 18 H 3.334769 2.796629 2.216624 3.503568 4.008726 19 H 2.796650 3.334752 3.363820 4.008753 3.503534 20 H 4.759375 4.759380 3.577262 3.004651 3.004558 21 H 5.452163 5.452154 4.356200 4.383781 4.383695 22 O 4.141798 3.746876 2.482690 2.915643 3.476193 23 O 3.746891 4.141798 3.494061 3.476263 2.915577 6 7 8 9 10 6 C 0.000000 7 H 3.710418 0.000000 8 H 3.446734 2.478043 0.000000 9 H 2.250482 4.330133 2.617671 0.000000 10 H 3.287495 2.523497 4.235765 4.902962 0.000000 11 H 3.289313 2.512376 3.354019 4.162357 1.770786 12 H 2.177823 4.193806 4.902993 4.235807 2.329286 13 H 2.185466 4.182631 4.162635 3.354149 2.922753 14 H 1.107149 4.817032 4.330136 2.478028 4.193905 15 C 2.543636 2.203102 3.257615 3.832542 2.760589 16 C 1.554311 3.514918 3.832525 3.257638 3.353828 17 C 3.398460 3.980181 5.454883 5.454896 2.865543 18 H 3.363822 2.517169 3.337340 4.192217 3.744783 19 H 2.216628 4.263881 4.192182 3.337381 4.444226 20 H 3.577259 4.135680 5.732604 5.732598 2.346214 21 H 4.356208 4.829180 6.365788 6.365810 3.862401 22 O 3.494062 2.799788 4.540393 5.166506 2.563654 23 O 2.482704 4.361484 5.166496 4.540419 3.461292 11 12 13 14 15 11 H 0.000000 12 H 2.922838 0.000000 13 H 2.321335 1.770785 0.000000 14 H 4.182505 2.523554 2.512336 0.000000 15 C 3.488968 3.353648 3.973368 3.514921 0.000000 16 C 3.973344 2.760441 3.488946 2.203110 1.557179 17 C 4.377056 2.865280 4.376932 3.980203 2.357349 18 H 4.359710 4.444049 4.971439 4.263883 1.107015 19 H 4.971385 3.744651 4.359700 2.517172 2.248204 20 H 3.968808 2.345955 3.968642 4.135693 2.975798 21 H 5.442999 3.862141 5.442864 4.829206 3.140321 22 O 3.922086 3.461049 4.557580 4.361497 1.443458 23 O 4.557633 2.563451 3.921978 2.799818 2.387226 16 17 18 19 20 16 C 0.000000 17 C 2.357358 0.000000 18 H 2.248200 3.106887 0.000000 19 H 1.107014 3.106900 2.458889 0.000000 20 H 2.975802 1.099036 3.894769 3.894775 0.000000 21 H 3.140330 1.099956 3.622822 3.622838 1.859581 22 O 2.387238 1.438295 2.021075 3.129474 2.079173 23 O 1.443460 1.438298 3.129454 2.021075 2.079177 21 22 23 21 H 0.000000 22 O 2.055358 0.000000 23 O 2.055358 2.321700 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9944415 1.1819302 1.0791151 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0025799343 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000895 0.000000 0.000421 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113524255830 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.08D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.53D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.59D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.90D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.29D-06 Max=6.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.25D-06 Max=9.49D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.11D-07 Max=2.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.30D-08 Max=2.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.82D-09 Max=3.37D-08 NDo= 72 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 0.000070639 -0.000080101 0.001137499 2 6 0.000068485 0.000078542 0.001139523 3 6 0.000748035 0.000188874 -0.000373642 4 6 -0.000684569 0.000097047 -0.000246108 5 6 -0.000688332 -0.000096104 -0.000245859 6 6 0.000750084 -0.000188432 -0.000373809 7 1 0.000100202 0.000001294 -0.000040346 8 1 0.000024319 -0.000080289 0.000306340 9 1 0.000024445 0.000079736 0.000305780 10 1 -0.000236096 -0.000021277 0.000056608 11 1 -0.000056963 -0.000044036 -0.000201150 12 1 -0.000237583 0.000021244 0.000056866 13 1 -0.000057146 0.000044877 -0.000202187 14 1 0.000100551 -0.000001209 -0.000040271 15 6 0.000355859 -0.000021609 -0.000712615 16 6 0.000356760 0.000022932 -0.000713258 17 6 -0.000545019 -0.000000566 0.000396766 18 1 0.000043393 0.000001896 -0.000052167 19 1 0.000043510 -0.000001692 -0.000052230 20 1 -0.000125489 -0.000000032 0.000017288 21 1 -0.000026710 -0.000000048 0.000106103 22 8 -0.000014008 0.000058387 -0.000134799 23 8 -0.000014365 -0.000059434 -0.000134332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139523 RMS 0.000327757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038379556 at pt 37 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 = 0.25376 NET REACTION COORDINATE UP TO THIS POINT = 4.62532 # OF POINTS ALONG THE PATH = 68 # 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 -2.034285 -0.670924 -0.670936 2 6 0 -2.034259 0.671098 -0.670848 3 6 0 -0.817452 1.302446 -0.019323 4 6 0 -0.741301 0.771937 1.435752 5 6 0 -0.741302 -0.772108 1.435642 6 6 0 -0.817498 -1.302409 -0.019507 7 1 0 -0.842830 2.409230 -0.030747 8 1 0 -2.807530 1.308454 -1.069100 9 1 0 -2.807581 -1.308196 -1.069272 10 1 0 0.171022 1.165718 1.919003 11 1 0 -1.596635 1.159493 2.015452 12 1 0 0.171039 -1.165959 1.918806 13 1 0 -1.596616 -1.159747 2.015317 14 1 0 -0.842918 -2.409190 -0.031086 15 6 0 0.407284 0.778525 -0.819155 16 6 0 0.407252 -0.778420 -0.819273 17 6 0 2.282894 -0.000077 0.375087 18 1 0 0.462282 1.230315 -1.828173 19 1 0 0.462224 -1.230061 -1.828358 20 1 0 2.129811 -0.000160 1.463736 21 1 0 3.332013 -0.000071 0.044111 22 8 0 1.652397 1.159902 -0.196111 23 8 0 1.652353 -1.159943 -0.196294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342022 0.000000 3 C 2.408210 1.517796 0.000000 4 C 2.862131 2.473798 1.550640 0.000000 5 C 2.473806 2.862147 2.535054 1.544045 0.000000 6 C 1.517796 2.408211 2.604855 2.535054 1.550640 7 H 3.364039 2.202348 1.107133 2.200376 3.504499 8 H 2.162031 1.078320 2.249995 3.291115 3.856394 9 H 1.078320 2.162030 3.446514 3.856373 3.291124 10 H 3.865802 3.437331 2.180111 1.104956 2.195710 11 H 3.280037 2.765185 2.183546 1.103561 2.190629 12 H 3.437336 3.865802 3.290363 2.195711 1.104958 13 H 2.765223 3.280092 3.287743 2.190631 1.103562 14 H 2.202347 3.364040 3.711742 3.504499 2.200376 15 C 2.843261 2.448402 1.553771 2.530593 2.967798 16 C 2.448401 2.843258 2.543585 2.967814 2.530585 17 C 4.492465 4.492468 3.385894 3.296479 3.296448 18 H 3.344660 2.807996 2.216948 3.508836 4.013826 19 H 2.807992 3.344647 3.365081 4.013837 3.508831 20 H 4.727203 4.727210 3.547197 2.973248 2.973211 21 H 5.455135 5.455136 4.349556 4.373162 4.373133 22 O 4.143551 3.749099 2.480268 2.922890 3.482108 23 O 3.749097 4.143552 3.492079 3.482142 2.922878 6 7 8 9 10 6 C 0.000000 7 H 3.711742 0.000000 8 H 3.446517 2.479906 0.000000 9 H 2.249993 4.331056 2.616651 0.000000 10 H 3.290387 2.525022 4.221481 4.891024 0.000000 11 H 3.287715 2.513363 3.317065 4.131755 1.770297 12 H 2.180111 4.196506 4.891030 4.221495 2.331678 13 H 2.183549 4.182364 4.131823 3.317101 2.922603 14 H 1.107134 4.818420 4.331056 2.479903 4.196533 15 C 2.543583 2.200811 3.267771 3.840875 2.775473 16 C 1.553771 3.513630 3.840870 3.267769 3.366547 17 C 3.385884 3.967318 5.450720 5.450715 2.864046 18 H 3.365085 2.514736 3.357672 4.208559 3.759033 19 H 2.216950 4.263685 4.208542 3.357669 4.457272 20 H 3.547182 4.107947 5.701321 5.701310 2.324521 21 H 4.349549 4.820751 6.375379 6.375377 3.855664 22 O 3.492069 2.795410 4.546991 5.171588 2.582289 23 O 2.480266 4.358020 5.171589 4.546986 3.475273 11 12 13 14 15 11 H 0.000000 12 H 2.922625 0.000000 13 H 2.319240 1.770299 0.000000 14 H 4.182332 2.525037 2.513351 0.000000 15 C 3.492252 3.366492 3.975770 3.513629 0.000000 16 C 3.975769 2.775439 3.492248 2.200812 1.556945 17 C 4.368770 2.863963 4.368729 3.967304 2.355918 18 H 4.360918 4.457219 4.972310 4.263691 1.106912 19 H 4.972298 3.759008 4.360918 2.514742 2.248539 20 H 3.941521 2.324429 3.941465 4.107924 2.963957 21 H 5.433447 3.855585 5.433405 4.820742 3.147297 22 O 3.930295 3.475188 4.563691 4.358010 1.443585 23 O 4.563719 2.582243 3.930271 2.795405 2.386590 16 17 18 19 20 16 C 0.000000 17 C 2.355917 0.000000 18 H 2.248538 3.111728 0.000000 19 H 1.106912 3.111731 2.460376 0.000000 20 H 2.963955 1.099359 3.889908 3.889909 0.000000 21 H 3.147298 1.100088 3.640694 3.640701 1.860275 22 O 2.386590 1.438522 2.021128 3.129324 2.080567 23 O 1.443585 1.438522 3.129318 2.021128 2.080568 21 22 23 21 H 0.000000 22 O 2.055323 0.000000 23 O 2.055323 2.319845 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962101 1.1828961 1.0794482 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0505776156 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000869 0.000000 0.000795 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113645186225 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.15D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.67D-04 Max=2.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.89D-05 Max=4.05D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.25D-06 Max=6.26D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.24D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.12D-07 Max=2.36D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.29D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.79D-09 Max=3.31D-08 NDo= 72 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 -0.000037648 -0.000035665 0.000075152 2 6 -0.000037801 0.000035670 0.000075417 3 6 0.000008853 -0.000009822 -0.000025828 4 6 0.000041712 0.000018128 0.000010514 5 6 0.000040737 -0.000018602 0.000010883 6 6 0.000009001 0.000009718 -0.000025491 7 1 0.000000239 -0.000007626 -0.000000960 8 1 0.000053701 -0.000035690 0.000051418 9 1 0.000053478 0.000035446 0.000051241 10 1 -0.000028350 -0.000006658 -0.000010574 11 1 0.000028388 -0.000008437 -0.000017489 12 1 -0.000029177 0.000006769 -0.000010738 13 1 0.000028763 0.000008781 -0.000017981 14 1 0.000000268 0.000007663 -0.000000927 15 6 0.000020205 0.000000945 -0.000068950 16 6 0.000020238 -0.000000875 -0.000068933 17 6 -0.000287540 0.000000057 0.000320320 18 1 -0.000001801 -0.000000033 -0.000005463 19 1 -0.000001806 0.000000034 -0.000005457 20 1 -0.000070022 0.000000019 -0.000161528 21 1 -0.000181101 0.000000003 0.000129667 22 8 0.000184751 -0.000140083 -0.000152130 23 8 0.000184912 0.000140260 -0.000152162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320320 RMS 0.000082615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 16 Maximum DWI gradient std dev = 0.136036646 at pt 54 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 -2.034164 -0.670923 -0.671320 2 6 0 -2.034138 0.671098 -0.671232 3 6 0 -0.817632 1.302435 -0.019256 4 6 0 -0.741425 0.771932 1.435820 5 6 0 -0.741423 -0.772103 1.435710 6 6 0 -0.817678 -1.302397 -0.019439 7 1 0 -0.843087 2.409207 -0.030626 8 1 0 -2.807068 1.308458 -1.069753 9 1 0 -2.807121 -1.308200 -1.069923 10 1 0 0.170951 1.165659 1.918901 11 1 0 -1.596594 1.159530 2.015604 12 1 0 0.170975 -1.165896 1.918700 13 1 0 -1.596566 -1.159788 2.015472 14 1 0 -0.843176 -2.409167 -0.030966 15 6 0 0.407236 0.778521 -0.818909 16 6 0 0.407205 -0.778416 -0.819027 17 6 0 2.283807 -0.000077 0.373789 18 1 0 0.462371 1.230276 -1.827934 19 1 0 0.462313 -1.230022 -1.828120 20 1 0 2.133458 -0.000160 1.462495 21 1 0 3.331833 -0.000071 0.040342 22 8 0 1.652100 1.160006 -0.195449 23 8 0 1.652056 -1.160047 -0.195632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342021 0.000000 3 C 2.408170 1.517744 0.000000 4 C 2.862349 2.474054 1.550641 0.000000 5 C 2.474064 2.862367 2.535042 1.544035 0.000000 6 C 1.517744 2.408172 2.604832 2.535042 1.550640 7 H 3.363979 2.202272 1.107123 2.200334 3.504456 8 H 2.161962 1.078178 2.249764 3.291297 3.856548 9 H 1.078178 2.161961 3.446358 3.856526 3.291307 10 H 3.865853 3.437412 2.180013 1.104907 2.195637 11 H 3.280486 2.765701 2.183542 1.103492 2.190616 12 H 3.437417 3.865852 3.290239 2.195637 1.104908 13 H 2.765743 3.280548 3.287765 2.190617 1.103492 14 H 2.202271 3.363980 3.711708 3.504455 2.200334 15 C 2.843081 2.448194 1.553781 2.530469 2.967686 16 C 2.448194 2.843077 2.543581 2.967704 2.530459 17 C 4.493012 4.493016 3.386731 3.297868 3.297834 18 H 3.344398 2.807702 2.216965 3.508745 4.013727 19 H 2.807699 3.344385 3.365054 4.013740 3.508739 20 H 4.729923 4.729930 3.549827 2.976876 2.976836 21 H 5.454395 5.454397 4.349498 4.374332 4.374299 22 O 4.143344 3.748833 2.480102 2.922431 3.481763 23 O 3.748832 4.143346 3.492032 3.481800 2.922417 6 7 8 9 10 6 C 0.000000 7 H 3.711708 0.000000 8 H 3.446360 2.479648 0.000000 9 H 2.249763 4.330898 2.616658 0.000000 10 H 3.290267 2.524944 4.221498 4.891009 0.000000 11 H 3.287734 2.513270 3.317658 4.132256 1.770199 12 H 2.180011 4.196374 4.891014 4.221513 2.331555 13 H 2.183544 4.182341 4.132332 3.317700 2.922524 14 H 1.107123 4.818374 4.330899 2.479645 4.196405 15 C 2.543578 2.200872 3.267340 3.840508 2.775124 16 C 1.553781 3.513652 3.840502 3.267340 3.366229 17 C 3.386720 3.968081 5.450971 5.450966 2.865392 18 H 3.365057 2.514839 3.357109 4.208089 3.758707 19 H 2.216967 4.263688 4.208070 3.357107 4.456944 20 H 3.549811 4.110265 5.703820 5.703809 2.327848 21 H 4.349491 4.820748 6.374219 6.374217 3.857342 22 O 3.492022 2.795287 4.546496 5.171208 2.581533 23 O 2.480100 4.358043 5.171208 4.546493 3.474742 11 12 13 14 15 11 H 0.000000 12 H 2.922549 0.000000 13 H 2.319318 1.770198 0.000000 14 H 4.182306 2.524959 2.513255 0.000000 15 C 3.492130 3.366167 3.975674 3.513651 0.000000 16 C 3.975673 2.775085 3.492123 2.200873 1.556937 17 C 4.370098 2.865299 4.370051 3.968068 2.355899 18 H 4.360863 4.456884 4.972262 4.263694 1.106911 19 H 4.972250 3.758676 4.360861 2.514845 2.248507 20 H 3.945136 2.327747 3.945073 4.110242 2.964961 21 H 5.434678 3.857253 5.434629 4.820739 3.146074 22 O 3.929729 3.474648 4.563271 4.358033 1.443578 23 O 4.563303 2.581480 3.929698 2.795282 2.386650 16 17 18 19 20 16 C 0.000000 17 C 2.355899 0.000000 18 H 2.248506 3.111106 0.000000 19 H 1.106911 3.111110 2.460298 0.000000 20 H 2.964959 1.099038 3.890171 3.890172 0.000000 21 H 3.146075 1.099794 3.638409 3.638416 1.859737 22 O 2.386649 1.438360 2.021238 3.129447 2.080017 23 O 1.443579 1.438360 3.129441 2.021238 2.080017 21 22 23 21 H 0.000000 22 O 2.054964 0.000000 23 O 2.054964 2.320053 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9962823 1.1828628 1.0793711 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0514213754 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000045 0.000000 -0.000064 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113641720256 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000024880 -0.000000684 0.000114886 2 6 -0.000025046 0.000000395 0.000115185 3 6 0.000051586 -0.000001509 -0.000025513 4 6 0.000030503 0.000002417 -0.000020582 5 6 0.000029276 -0.000002364 -0.000020539 6 6 0.000051664 0.000001447 -0.000025523 7 1 0.000005409 -0.000000136 -0.000003085 8 1 -0.000007470 -0.000000181 0.000021196 9 1 -0.000007471 0.000000123 0.000021126 10 1 -0.000000883 0.000001656 0.000002352 11 1 -0.000000085 -0.000000752 -0.000004912 12 1 -0.000001112 -0.000001770 0.000002485 13 1 -0.000000327 0.000000883 -0.000005029 14 1 0.000005441 0.000000118 -0.000003078 15 6 0.000020727 0.000002885 -0.000075301 16 6 0.000020770 -0.000002793 -0.000075231 17 6 -0.000295376 0.000000042 0.000345058 18 1 -0.000000767 0.000001219 -0.000005872 19 1 -0.000000768 -0.000001212 -0.000005868 20 1 -0.000088794 0.000000001 0.000017287 21 1 -0.000008712 0.000000004 0.000090806 22 8 0.000123091 -0.000055751 -0.000229882 23 8 0.000123223 0.000055964 -0.000229964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345058 RMS 0.000077605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000036 Magnitude of corrector gradient = 0.0006454163 Magnitude of analytic gradient = 0.0006446334 Magnitude of difference = 0.0000049707 Angle between gradients (degrees)= 0.4360 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000149 at pt 31 Maximum DWI gradient std dev = 0.199052509 at pt 43 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 = 0.22591 NET REACTION COORDINATE UP TO THIS POINT = 4.85123 # OF POINTS ALONG THE PATH = 69 # 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 -2.034278 -0.670934 -0.667514 2 6 0 -2.034253 0.671106 -0.667418 3 6 0 -0.815577 1.302389 -0.019412 4 6 0 -0.737935 0.771984 1.435681 5 6 0 -0.737963 -0.772160 1.435571 6 6 0 -0.815625 -1.302354 -0.019598 7 1 0 -0.840925 2.409176 -0.030793 8 1 0 -2.808683 1.308462 -1.063017 9 1 0 -2.808732 -1.308205 -1.063203 10 1 0 0.173622 1.166671 1.919232 11 1 0 -1.593379 1.159134 2.015567 12 1 0 0.173581 -1.166949 1.919064 13 1 0 -1.593419 -1.159363 2.015402 14 1 0 -0.841013 -2.409139 -0.031138 15 6 0 0.407235 0.778783 -0.822378 16 6 0 0.407205 -0.778679 -0.822492 17 6 0 2.267211 -0.000073 0.391907 18 1 0 0.460240 1.231075 -1.831181 19 1 0 0.460189 -1.230825 -1.831361 20 1 0 2.076361 -0.000151 1.474938 21 1 0 3.327052 -0.000071 0.097056 22 8 0 1.655937 1.157889 -0.204684 23 8 0 1.655895 -1.157923 -0.204859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342041 0.000000 3 C 2.408168 1.517762 0.000000 4 C 2.861109 2.472579 1.550695 0.000000 5 C 2.472579 2.861110 2.535104 1.544144 0.000000 6 C 1.517762 2.408168 2.604743 2.535104 1.550695 7 H 3.364013 2.202320 1.107136 2.200353 3.504529 8 H 2.161975 1.078175 2.249805 3.289270 3.854842 9 H 1.078175 2.161975 3.446355 3.854842 3.289270 10 H 3.865601 3.436722 2.180659 1.104779 2.196357 11 H 3.277570 2.762418 2.183263 1.103602 2.190440 12 H 3.436722 3.865601 3.291467 2.196356 1.104779 13 H 2.762419 3.277572 3.287207 2.190440 1.103602 14 H 2.202320 3.364013 3.711634 3.504529 2.200353 15 C 2.843703 2.448769 1.553765 2.531855 2.969046 16 C 2.448768 2.843702 2.543811 2.969048 2.531856 17 C 4.480540 4.480541 3.371821 3.273598 3.273595 18 H 3.345800 2.808986 2.217048 3.509811 4.015010 19 H 2.808983 3.345795 3.365696 4.015010 3.509812 20 H 4.683738 4.683740 3.506137 2.918561 2.918555 21 H 5.456967 5.456967 4.344116 4.348806 4.348803 22 O 4.144454 3.750811 2.482658 2.927516 3.485152 23 O 3.750811 4.144454 3.492234 3.485159 2.927520 6 7 8 9 10 6 C 0.000000 7 H 3.711634 0.000000 8 H 3.446355 2.479744 0.000000 9 H 2.249805 4.330942 2.616666 0.000000 10 H 3.291468 2.525020 4.219960 4.890232 0.000000 11 H 3.287206 2.513242 3.313147 4.128398 1.769641 12 H 2.180660 4.197600 4.890232 4.219960 2.333621 13 H 2.183263 4.181822 4.128400 3.313148 2.922690 14 H 1.107136 4.818316 4.330942 2.479745 4.197601 15 C 2.543811 2.200611 3.268118 3.841348 2.778752 16 C 1.553765 3.513835 3.841346 3.268117 3.369867 17 C 3.371817 3.955208 5.440016 5.440014 2.842030 18 H 3.365698 2.514428 3.358858 4.209977 3.761901 19 H 2.217048 4.264334 4.209971 3.358854 4.460612 20 H 3.506131 4.072179 5.658386 5.658383 2.275805 21 H 4.344114 4.815895 6.380069 6.380068 3.824361 22 O 3.492231 2.798263 4.548873 5.172228 2.590050 23 O 2.482658 4.357592 5.172228 4.548871 3.480321 11 12 13 14 15 11 H 0.000000 12 H 2.922691 0.000000 13 H 2.318497 1.769641 0.000000 14 H 4.181821 2.525020 2.513241 0.000000 15 C 3.493001 3.369863 3.976434 3.513834 0.000000 16 C 3.976435 2.778752 3.493001 2.200611 1.557462 17 C 4.345595 2.842024 4.345591 3.955202 2.353852 18 H 4.361192 4.460609 4.972717 4.264337 1.106824 19 H 4.972716 3.761903 4.361193 2.514429 2.249305 20 H 3.886285 2.275794 3.886279 4.072169 2.944551 21 H 5.406948 3.824356 5.406945 4.815892 3.158688 22 O 3.935425 3.480311 4.566920 4.357588 1.443788 23 O 4.566927 2.590055 3.935429 2.798262 2.385648 16 17 18 19 20 16 C 0.000000 17 C 2.353851 0.000000 18 H 2.249305 3.118171 0.000000 19 H 1.106824 3.118172 2.461899 0.000000 20 H 2.944549 1.099718 3.880487 3.880487 0.000000 21 H 3.158688 1.100091 3.667755 3.667758 1.860857 22 O 2.385648 1.438907 2.020034 3.127594 2.083013 23 O 1.443788 1.438907 3.127591 2.020034 2.083013 21 22 23 21 H 0.000000 22 O 2.055370 0.000000 23 O 2.055369 2.315813 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9947783 1.1846582 1.0819612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1597330913 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000595 0.000000 0.000894 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113670908819 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.12D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.73D-03 Max=1.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.68D-04 Max=2.33D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.88D-05 Max=4.08D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.15D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.57D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.09D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.25D-08 Max=2.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.76D-09 Max=3.28D-08 NDo= 72 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 0.000001102 -0.000001196 0.000009454 2 6 0.000001119 0.000001221 0.000009461 3 6 0.000006800 -0.000000099 -0.000002004 4 6 -0.000004905 0.000003459 0.000000225 5 6 -0.000004886 -0.000003498 0.000000241 6 6 0.000006786 0.000000088 -0.000002024 7 1 0.000000005 -0.000000530 0.000000002 8 1 0.000002045 -0.000001192 0.000002370 9 1 0.000002038 0.000001185 0.000002355 10 1 0.000005919 0.000000190 0.000001698 11 1 0.000000646 -0.000000193 0.000000109 12 1 0.000005883 -0.000000188 0.000001684 13 1 0.000000649 0.000000197 0.000000104 14 1 0.000000003 0.000000528 -0.000000001 15 6 0.000028742 0.000007779 -0.000013233 16 6 0.000028743 -0.000007775 -0.000013227 17 6 -0.000006572 0.000000050 -0.000017763 18 1 -0.000003503 -0.000003654 0.000000020 19 1 -0.000003496 0.000003650 0.000000020 20 1 0.000032991 0.000000042 -0.000356622 21 1 -0.000361065 0.000000013 0.000086067 22 8 0.000130493 -0.000207752 0.000145491 23 8 0.000130462 0.000207677 0.000145574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361065 RMS 0.000079101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000680 at pt 26 Maximum DWI gradient std dev = 0.537642927 at pt 272 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034260 -0.670935 -0.667534 2 6 0 -2.034235 0.671108 -0.667438 3 6 0 -0.815543 1.302392 -0.019486 4 6 0 -0.737927 0.771987 1.435619 5 6 0 -0.737955 -0.772164 1.435508 6 6 0 -0.815591 -1.302358 -0.019673 7 1 0 -0.840887 2.409177 -0.030870 8 1 0 -2.808673 1.308442 -1.062961 9 1 0 -2.808724 -1.308186 -1.063149 10 1 0 0.173664 1.166640 1.919162 11 1 0 -1.593357 1.159153 2.015504 12 1 0 0.173623 -1.166919 1.918994 13 1 0 -1.593398 -1.159382 2.015338 14 1 0 -0.840976 -2.409140 -0.031216 15 6 0 0.407296 0.778794 -0.822418 16 6 0 0.407266 -0.778690 -0.822532 17 6 0 2.267189 -0.000073 0.391512 18 1 0 0.460442 1.231094 -1.831187 19 1 0 0.460392 -1.230844 -1.831367 20 1 0 2.077014 -0.000150 1.474020 21 1 0 3.326243 -0.000070 0.096292 22 8 0 1.655843 1.157824 -0.204329 23 8 0 1.655800 -1.157858 -0.204502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517753 0.000000 4 C 2.861076 2.472537 1.550704 0.000000 5 C 2.472537 2.861076 2.535116 1.544152 0.000000 6 C 1.517752 2.408165 2.604750 2.535116 1.550704 7 H 3.364011 2.202313 1.107133 2.200359 3.504539 8 H 2.161947 1.078141 2.249766 3.289175 3.854756 9 H 1.078144 2.161949 3.446320 3.854759 3.289178 10 H 3.865567 3.436695 2.180669 1.104791 2.196345 11 H 3.277546 2.762379 2.183277 1.103595 2.190455 12 H 3.436695 3.865567 3.291451 2.196345 1.104791 13 H 2.762380 3.277547 3.287233 2.190455 1.103595 14 H 2.202313 3.364011 3.711638 3.504539 2.200359 15 C 2.843748 2.448814 1.553766 2.531860 2.969058 16 C 2.448813 2.843747 2.543826 2.969059 2.531860 17 C 4.480413 4.480414 3.371732 3.273677 3.273675 18 H 3.345945 2.809148 2.217089 3.509828 4.015034 19 H 2.809145 3.345941 3.365741 4.015034 3.509828 20 H 4.683885 4.683888 3.506289 2.919173 2.919168 21 H 5.456050 5.456051 4.343294 4.348258 4.348256 22 O 4.144367 3.750738 2.482501 2.927188 3.484851 23 O 3.750738 4.144368 3.492077 3.484857 2.927192 6 7 8 9 10 6 C 0.000000 7 H 3.711638 0.000000 8 H 3.446317 2.479720 0.000000 9 H 2.249768 4.330909 2.616628 0.000000 10 H 3.291452 2.525043 4.219894 4.890152 0.000000 11 H 3.287233 2.513249 3.313039 4.128315 1.769661 12 H 2.180669 4.197578 4.890149 4.219897 2.333558 13 H 2.183277 4.181848 4.128314 3.313042 2.922693 14 H 1.107133 4.818317 4.330906 2.479721 4.197579 15 C 2.543826 2.200604 3.268157 3.841384 2.778717 16 C 1.553766 3.513846 3.841379 3.268158 3.369831 17 C 3.371729 3.955127 5.439861 5.439862 2.842144 18 H 3.365742 2.514454 3.359058 4.210140 3.761851 19 H 2.217089 4.264372 4.210132 3.359057 4.460562 20 H 3.506284 4.072309 5.658501 5.658500 2.276465 21 H 4.343292 4.815144 6.379127 6.379129 3.823979 22 O 3.492074 2.798148 4.548828 5.172150 2.589622 23 O 2.482502 4.357446 5.172148 4.548829 3.479938 11 12 13 14 15 11 H 0.000000 12 H 2.922693 0.000000 13 H 2.318534 1.769661 0.000000 14 H 4.181848 2.525043 2.513248 0.000000 15 C 3.493005 3.369828 3.976451 3.513846 0.000000 16 C 3.976452 2.778718 3.493006 2.200604 1.557485 17 C 4.345684 2.842139 4.345681 3.955123 2.353607 18 H 4.361227 4.460559 4.972765 4.264375 1.106804 19 H 4.972764 3.761852 4.361227 2.514456 2.249321 20 H 3.887005 2.276456 3.887000 4.072301 2.944205 21 H 5.406443 3.823976 5.406441 4.815142 3.157674 22 O 3.935093 3.479929 4.566610 4.357443 1.443803 23 O 4.566616 2.589627 3.935096 2.798147 2.385625 16 17 18 19 20 16 C 0.000000 17 C 2.353606 0.000000 18 H 2.249321 3.117772 0.000000 19 H 1.106804 3.117773 2.461938 0.000000 20 H 2.944203 1.099086 3.879905 3.879905 0.000000 21 H 3.157675 1.099431 3.666572 3.666575 1.859760 22 O 2.385625 1.438575 2.020153 3.127634 2.082101 23 O 1.443802 1.438574 3.127631 2.020153 2.082101 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315682 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949251 1.1847430 1.0820075 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1700540753 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000007 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671542296 A.U. after 8 cycles NFock= 7 Conv=0.51D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000009670 0.000008768 0.000008446 2 6 0.000010664 -0.000009763 0.000008954 3 6 0.000002663 -0.000001497 -0.000000020 4 6 0.000004438 -0.000000297 -0.000000814 5 6 0.000004424 0.000000315 -0.000000865 6 6 0.000002551 0.000001426 -0.000000096 7 1 0.000000171 0.000001407 -0.000000010 8 1 -0.000011161 0.000009323 -0.000005153 9 1 -0.000009987 -0.000008330 -0.000004554 10 1 0.000000745 0.000000248 0.000000140 11 1 0.000000028 0.000000135 0.000000303 12 1 0.000000798 -0.000000273 0.000000167 13 1 -0.000000023 -0.000000158 0.000000336 14 1 0.000000167 -0.000001327 -0.000000014 15 6 -0.000000141 0.000000160 -0.000003574 16 6 -0.000000129 -0.000000169 -0.000003570 17 6 -0.000017509 0.000000014 0.000017818 18 1 -0.000000150 0.000000180 -0.000000520 19 1 -0.000000147 -0.000000178 -0.000000513 20 1 -0.000004606 0.000000003 0.000001061 21 1 -0.000000461 0.000000000 0.000004479 22 8 0.000004005 -0.000002947 -0.000011034 23 8 0.000003991 0.000002960 -0.000010968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017818 RMS 0.000005394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000003 Magnitude of corrector gradient = 0.0000448533 Magnitude of analytic gradient = 0.0000448041 Magnitude of difference = 0.0000003367 Angle between gradients (degrees)= 0.4257 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000373 at pt 71 Maximum DWI gradient std dev = 0.909577360 at pt 593 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670935 -0.667488 2 6 0 -2.034255 0.671107 -0.667392 3 6 0 -0.815546 1.302392 -0.019473 4 6 0 -0.737887 0.771987 1.435630 5 6 0 -0.737914 -0.772165 1.435519 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840891 2.409177 -0.030857 8 1 0 -2.808707 1.308444 -1.062895 9 1 0 -2.808754 -1.308184 -1.063081 10 1 0 0.173723 1.166637 1.919142 11 1 0 -1.593295 1.159154 2.015544 12 1 0 0.173682 -1.166916 1.918974 13 1 0 -1.593337 -1.159383 2.015378 14 1 0 -0.840980 -2.409140 -0.031202 15 6 0 0.407277 0.778794 -0.822427 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267248 -0.000073 0.391398 18 1 0 0.460408 1.231092 -1.831198 19 1 0 0.460358 -1.230843 -1.831378 20 1 0 2.077228 -0.000150 1.473930 21 1 0 3.326258 -0.000070 0.096029 22 8 0 1.655823 1.157831 -0.204343 23 8 0 1.655780 -1.157865 -0.204516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517752 0.000000 4 C 2.861078 2.472539 1.550705 0.000000 5 C 2.472540 2.861078 2.535116 1.544152 0.000000 6 C 1.517752 2.408165 2.604751 2.535117 1.550705 7 H 3.364011 2.202312 1.107133 2.200360 3.504540 8 H 2.161949 1.078145 2.249768 3.289181 3.854761 9 H 1.078142 2.161947 3.446318 3.854758 3.289178 10 H 3.865567 3.436695 2.180667 1.104791 2.196343 11 H 3.277553 2.762386 2.183278 1.103595 2.190455 12 H 3.436696 3.865566 3.291448 2.196343 1.104792 13 H 2.762387 3.277554 3.287235 2.190455 1.103595 14 H 2.202312 3.364010 3.711638 3.504540 2.200360 15 C 2.843751 2.448818 1.553766 2.531851 2.969050 16 C 2.448818 2.843750 2.543825 2.969051 2.531852 17 C 4.480451 4.480452 3.371773 3.273734 3.273731 18 H 3.345952 2.809158 2.217091 3.509822 4.015029 19 H 2.809155 3.345948 3.365741 4.015029 3.509823 20 H 4.684029 4.684030 3.506424 2.919338 2.919334 21 H 5.456042 5.456042 4.343305 4.348319 4.348317 22 O 4.144364 3.750732 2.482487 2.927155 3.484826 23 O 3.750732 4.144364 3.492072 3.484832 2.927158 6 7 8 9 10 6 C 0.000000 7 H 3.711638 0.000000 8 H 3.446320 2.479721 0.000000 9 H 2.249765 4.330906 2.616628 0.000000 10 H 3.291449 2.525043 4.219898 4.890149 0.000000 11 H 3.287234 2.513250 3.313049 4.128320 1.769662 12 H 2.180668 4.197575 4.890152 4.219896 2.333553 13 H 2.183278 4.181851 4.128324 3.313048 2.922693 14 H 1.107133 4.818317 4.330908 2.479719 4.197576 15 C 2.543825 2.200604 3.268166 3.841386 2.778700 16 C 1.553766 3.513845 3.841387 3.268162 3.369815 17 C 3.371770 3.955163 5.439899 5.439895 2.842192 18 H 3.365743 2.514456 3.359075 4.210148 3.761833 19 H 2.217091 4.264372 4.210146 3.359070 4.460545 20 H 3.506420 4.072427 5.658645 5.658639 2.276606 21 H 4.343303 4.815154 6.379115 6.379112 3.824058 22 O 3.492069 2.798133 4.548826 5.172147 2.589572 23 O 2.482487 4.357444 5.172150 4.548823 3.479903 11 12 13 14 15 11 H 0.000000 12 H 2.922693 0.000000 13 H 2.318537 1.769662 0.000000 14 H 4.181850 2.525044 2.513249 0.000000 15 C 3.492999 3.369812 3.976446 3.513845 0.000000 16 C 3.976447 2.778700 3.493000 2.200604 1.557483 17 C 4.345739 2.842187 4.345736 3.955159 2.353614 18 H 4.361226 4.460543 4.972764 4.264374 1.106804 19 H 4.972763 3.761835 4.361226 2.514457 2.249319 20 H 3.887168 2.276597 3.887163 4.072419 2.944274 21 H 5.406509 3.824055 5.406507 4.815151 3.157633 22 O 3.935056 3.479895 4.566583 4.357441 1.443802 23 O 4.566589 2.589576 3.935059 2.798132 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353613 0.000000 18 H 2.249319 3.117751 0.000000 19 H 1.106804 3.117752 2.461935 0.000000 20 H 2.944272 1.099083 3.879940 3.879940 0.000000 21 H 3.157633 1.099430 3.666478 3.666481 1.859755 22 O 2.385628 1.438572 2.020159 3.127642 2.082091 23 O 1.443802 1.438572 3.127639 2.020158 2.082091 21 22 23 21 H 0.000000 22 O 2.054583 0.000000 23 O 2.054583 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949333 1.1847410 1.0820012 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699117021 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000007 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671533902 A.U. after 6 cycles NFock= 5 Conv=0.93D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000010619 0.000009637 0.000008955 2 6 0.000009644 -0.000008632 0.000008469 3 6 0.000002515 -0.000001498 0.000000081 4 6 0.000004269 -0.000000424 -0.000000797 5 6 0.000004257 0.000000320 -0.000000720 6 6 0.000002606 0.000001550 0.000000139 7 1 0.000000167 0.000001335 0.000000004 8 1 -0.000009804 0.000008217 -0.000004512 9 1 -0.000010969 -0.000009193 -0.000005106 10 1 0.000000863 0.000000324 0.000000253 11 1 -0.000000148 0.000000199 0.000000411 12 1 0.000000764 -0.000000288 0.000000205 13 1 -0.000000061 -0.000000160 0.000000347 14 1 0.000000168 -0.000001407 0.000000005 15 6 -0.000000387 0.000000155 -0.000003435 16 6 -0.000000395 -0.000000155 -0.000003422 17 6 -0.000017762 0.000000010 0.000018738 18 1 -0.000000169 0.000000188 -0.000000489 19 1 -0.000000167 -0.000000192 -0.000000493 20 1 -0.000005189 0.000000001 0.000002629 21 1 0.000001132 0.000000001 0.000004574 22 8 0.000004029 -0.000002200 -0.000012943 23 8 0.000004018 0.000002213 -0.000012893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018738 RMS 0.000005549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0000456985 Magnitude of analytic gradient = 0.0000460904 Magnitude of difference = 0.0000029366 Angle between gradients (degrees)= 3.6339 Pt 70 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 71 Maximum DWI gradient std dev = 0.904253233 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670936 -0.667487 2 6 0 -2.034253 0.671106 -0.667391 3 6 0 -0.815545 1.302392 -0.019473 4 6 0 -0.737886 0.771987 1.435630 5 6 0 -0.737913 -0.772164 1.435519 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840890 2.409178 -0.030857 8 1 0 -2.808721 1.308456 -1.062901 9 1 0 -2.808747 -1.308179 -1.063076 10 1 0 0.173724 1.166638 1.919143 11 1 0 -1.593295 1.159154 2.015544 12 1 0 0.173682 -1.166917 1.918974 13 1 0 -1.593336 -1.159383 2.015378 14 1 0 -0.840979 -2.409140 -0.031202 15 6 0 0.407277 0.778794 -0.822429 16 6 0 0.407247 -0.778689 -0.822542 17 6 0 2.267239 -0.000073 0.391410 18 1 0 0.460407 1.231093 -1.831199 19 1 0 0.460356 -1.230843 -1.831379 20 1 0 2.077195 -0.000150 1.473941 21 1 0 3.326259 -0.000070 0.096063 22 8 0 1.655825 1.157830 -0.204349 23 8 0 1.655783 -1.157864 -0.204522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.408166 1.517751 0.000000 4 C 2.861078 2.472538 1.550704 0.000000 5 C 2.472539 2.861076 2.535116 1.544152 0.000000 6 C 1.517752 2.408163 2.604750 2.535116 1.550705 7 H 3.364013 2.202314 1.107135 2.200361 3.504541 8 H 2.161967 1.078167 2.249784 3.289197 3.854780 9 H 1.078131 2.161938 3.446308 3.854749 3.289170 10 H 3.865568 3.436695 2.180668 1.104792 2.196344 11 H 3.277553 2.762385 2.183278 1.103596 2.190456 12 H 3.436696 3.865565 3.291449 2.196344 1.104792 13 H 2.762386 3.277551 3.287234 2.190455 1.103595 14 H 2.202312 3.364009 3.711638 3.504539 2.200360 15 C 2.843752 2.448817 1.553766 2.531852 2.969051 16 C 2.448818 2.843748 2.543825 2.969052 2.531853 17 C 4.480445 4.480444 3.371765 3.273721 3.273719 18 H 3.345953 2.809157 2.217091 3.509823 4.015029 19 H 2.809155 3.345946 3.365741 4.015029 3.509823 20 H 4.684004 4.684004 3.506401 2.919305 2.919300 21 H 5.456048 5.456046 4.343306 4.348309 4.348307 22 O 4.144365 3.750732 2.482489 2.927159 3.484829 23 O 3.750733 4.144363 3.492072 3.484835 2.927163 6 7 8 9 10 6 C 0.000000 7 H 3.711640 0.000000 8 H 3.446340 2.479730 0.000000 9 H 2.249758 4.330898 2.616635 0.000000 10 H 3.291450 2.525044 4.219914 4.890141 0.000000 11 H 3.287235 2.513251 3.313061 4.128311 1.769663 12 H 2.180668 4.197577 4.890172 4.219888 2.333554 13 H 2.183277 4.181851 4.128340 3.313040 2.922693 14 H 1.107133 4.818318 4.330927 2.479715 4.197577 15 C 2.543825 2.200605 3.268182 3.841377 2.778702 16 C 1.553766 3.513846 3.841406 3.268154 3.369817 17 C 3.371763 3.955158 5.439912 5.439881 2.842180 18 H 3.365743 2.514457 3.359087 4.210140 3.761835 19 H 2.217090 4.264373 4.210162 3.359063 4.460548 20 H 3.506396 4.072407 5.658638 5.658605 2.276576 21 H 4.343304 4.815156 6.379140 6.379111 3.824043 22 O 3.492069 2.798135 4.548843 5.172139 2.589579 23 O 2.482490 4.357445 5.172170 4.548817 3.479908 11 12 13 14 15 11 H 0.000000 12 H 2.922694 0.000000 13 H 2.318537 1.769662 0.000000 14 H 4.181850 2.525043 2.513249 0.000000 15 C 3.493000 3.369814 3.976446 3.513844 0.000000 16 C 3.976448 2.778702 3.493000 2.200604 1.557483 17 C 4.345727 2.842175 4.345724 3.955152 2.353614 18 H 4.361227 4.460545 4.972764 4.264374 1.106804 19 H 4.972764 3.761837 4.361226 2.514457 2.249320 20 H 3.887135 2.276567 3.887129 4.072398 2.944264 21 H 5.406498 3.824040 5.406495 4.815152 3.157644 22 O 3.935062 3.479899 4.566586 4.357441 1.443802 23 O 4.566593 2.589583 3.935064 2.798134 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353613 0.000000 18 H 2.249320 3.117756 0.000000 19 H 1.106804 3.117758 2.461936 0.000000 20 H 2.944263 1.099086 3.879937 3.879937 0.000000 21 H 3.157644 1.099433 3.666499 3.666502 1.859760 22 O 2.385628 1.438574 2.020157 3.127640 2.082096 23 O 1.443802 1.438574 3.127638 2.020157 2.082097 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054588 2.315694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949317 1.1847416 1.0820023 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698969790 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535648 A.U. after 5 cycles NFock= 4 Conv=0.96D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000013369 0.000012702 0.000010325 2 6 0.000002592 -0.000001737 0.000004869 3 6 0.000001958 -0.000000767 -0.000000150 4 6 0.000004231 -0.000000100 -0.000000336 5 6 0.000004245 0.000000369 -0.000000706 6 6 0.000003012 0.000001531 0.000000371 7 1 0.000000167 0.000000580 0.000000007 8 1 -0.000001835 0.000001486 -0.000000436 9 1 -0.000014626 -0.000012265 -0.000006992 10 1 0.000000518 0.000000166 0.000000078 11 1 0.000000226 0.000000031 0.000000156 12 1 0.000000800 -0.000000290 0.000000213 13 1 -0.000000111 -0.000000183 0.000000379 14 1 0.000000171 -0.000001555 0.000000007 15 6 -0.000000162 0.000000189 -0.000003554 16 6 -0.000000241 -0.000000158 -0.000003499 17 6 -0.000017660 -0.000000004 0.000018487 18 1 -0.000000194 0.000000138 -0.000000441 19 1 -0.000000191 -0.000000163 -0.000000496 20 1 -0.000004898 0.000000005 0.000000772 21 1 -0.000000761 0.000000000 0.000004903 22 8 0.000004696 -0.000003127 -0.000012026 23 8 0.000004692 0.000003153 -0.000011929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018487 RMS 0.000005431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000452068 Magnitude of analytic gradient = 0.0000451120 Magnitude of difference = 0.0000004960 Angle between gradients (degrees)= 0.6177 Pt 70 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 71 Maximum DWI gradient std dev = 0.905273852 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670932 -0.667484 2 6 0 -2.034253 0.671105 -0.667389 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737885 0.771987 1.435630 5 6 0 -0.737913 -0.772164 1.435519 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840890 2.409181 -0.030857 8 1 0 -2.808732 1.308466 -1.062906 9 1 0 -2.808799 -1.308222 -1.063101 10 1 0 0.173726 1.166638 1.919143 11 1 0 -1.593295 1.159154 2.015545 12 1 0 0.173685 -1.166917 1.918975 13 1 0 -1.593337 -1.159384 2.015380 14 1 0 -0.840980 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822429 16 6 0 0.407247 -0.778689 -0.822542 17 6 0 2.267240 -0.000073 0.391408 18 1 0 0.460406 1.231093 -1.831200 19 1 0 0.460356 -1.230844 -1.831379 20 1 0 2.077199 -0.000150 1.473939 21 1 0 3.326259 -0.000070 0.096059 22 8 0 1.655825 1.157830 -0.204348 23 8 0 1.655782 -1.157864 -0.204521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861073 2.472537 1.550704 0.000000 5 C 2.472536 2.861075 2.535116 1.544152 0.000000 6 C 1.517750 2.408161 2.604750 2.535116 1.550704 7 H 3.364010 2.202316 1.107138 2.200363 3.504543 8 H 2.161979 1.078184 2.249797 3.289210 3.854795 9 H 1.078210 2.162001 3.446379 3.854817 3.289229 10 H 3.865563 3.436695 2.180669 1.104793 2.196345 11 H 3.277549 2.762385 2.183279 1.103597 2.190457 12 H 3.436694 3.865565 3.291450 2.196345 1.104794 13 H 2.762385 3.277552 3.287236 2.190457 1.103597 14 H 2.202317 3.364013 3.711643 3.504544 2.200364 15 C 2.843746 2.448816 1.553766 2.531852 2.969050 16 C 2.448814 2.843747 2.543824 2.969052 2.531852 17 C 4.480441 4.480443 3.371766 3.273722 3.273719 18 H 3.345949 2.809157 2.217091 3.509823 4.015030 19 H 2.809154 3.345946 3.365742 4.015030 3.509824 20 H 4.684002 4.684005 3.506403 2.919308 2.919304 21 H 5.456042 5.456044 4.343305 4.348309 4.348307 22 O 4.144359 3.750730 2.482488 2.927158 3.484828 23 O 3.750729 4.144362 3.492071 3.484834 2.927161 6 7 8 9 10 6 C 0.000000 7 H 3.711642 0.000000 8 H 3.446355 2.479738 0.000000 9 H 2.249816 4.330967 2.616688 0.000000 10 H 3.291451 2.525046 4.219928 4.890211 0.000000 11 H 3.287235 2.513253 3.313071 4.128372 1.769665 12 H 2.180669 4.197581 4.890189 4.219947 2.333555 13 H 2.183279 4.181855 4.128354 3.313086 2.922696 14 H 1.107139 4.818327 4.330946 2.479750 4.197583 15 C 2.543824 2.200607 3.268195 3.841445 2.778702 16 C 1.553766 3.513848 3.841421 3.268214 3.369817 17 C 3.371763 3.955159 5.439926 5.439947 2.842180 18 H 3.365743 2.514458 3.359096 4.210202 3.761836 19 H 2.217091 4.264376 4.210176 3.359109 4.460549 20 H 3.506398 4.072411 5.658655 5.658674 2.276578 21 H 4.343303 4.815157 6.379152 6.379173 3.824043 22 O 3.492069 2.798136 4.548855 5.172208 2.589577 23 O 2.482489 4.357447 5.172185 4.548873 3.479906 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769665 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369814 3.976448 3.513850 0.000000 16 C 3.976449 2.778703 3.493002 2.200608 1.557483 17 C 4.345729 2.842175 4.345726 3.955156 2.353614 18 H 4.361228 4.460546 4.972767 4.264379 1.106805 19 H 4.972766 3.761838 4.361229 2.514460 2.249320 20 H 3.887139 2.276569 3.887134 4.072404 2.944265 21 H 5.406500 3.824039 5.406498 4.815155 3.157642 22 O 3.935062 3.479898 4.566588 4.357445 1.443802 23 O 4.566593 2.589581 3.935065 2.798136 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353613 0.000000 18 H 2.249320 3.117756 0.000000 19 H 1.106805 3.117758 2.461937 0.000000 20 H 2.944264 1.099086 3.879938 3.879938 0.000000 21 H 3.157643 1.099433 3.666497 3.666500 1.859760 22 O 2.385628 1.438574 2.020158 3.127641 2.082096 23 O 1.443802 1.438573 3.127639 2.020158 2.082096 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949310 1.1847413 1.0820019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1696702013 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535463 A.U. after 5 cycles NFock= 4 Conv=0.79D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000012785 -0.000012229 -0.000003038 2 6 -0.000004874 0.000004199 0.000000968 3 6 0.000001966 0.000000976 -0.000000075 4 6 0.000004399 0.000000321 0.000000328 5 6 0.000004368 -0.000000451 0.000000469 6 6 0.000001156 -0.000001542 -0.000000489 7 1 0.000000178 -0.000000878 0.000000002 8 1 0.000004488 -0.000003859 0.000002828 9 1 0.000013889 0.000011767 0.000007589 10 1 -0.000000029 -0.000000064 -0.000000198 11 1 0.000000692 -0.000000170 -0.000000171 12 1 -0.000000119 0.000000100 -0.000000233 13 1 0.000000815 0.000000228 -0.000000254 14 1 0.000000170 0.000001591 -0.000000005 15 6 -0.000000179 0.000000453 -0.000003834 16 6 -0.000000116 -0.000000489 -0.000003859 17 6 -0.000017593 0.000000027 0.000018434 18 1 -0.000000194 -0.000000007 -0.000000096 19 1 -0.000000190 0.000000027 -0.000000054 20 1 -0.000004953 0.000000003 0.000001042 21 1 -0.000000525 0.000000002 0.000004886 22 8 0.000004727 -0.000002987 -0.000012142 23 8 0.000004708 0.000002980 -0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018434 RMS 0.000005295 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000439305 Magnitude of analytic gradient = 0.0000439837 Magnitude of difference = 0.0000001553 Angle between gradients (degrees)= 0.1902 Pt 70 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.905152843 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670935 -0.667487 2 6 0 -2.034254 0.671107 -0.667390 3 6 0 -0.815545 1.302392 -0.019472 4 6 0 -0.737885 0.771987 1.435630 5 6 0 -0.737913 -0.772165 1.435519 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840890 2.409178 -0.030856 8 1 0 -2.808710 1.308447 -1.062896 9 1 0 -2.808749 -1.308182 -1.063080 10 1 0 0.173726 1.166638 1.919144 11 1 0 -1.593296 1.159154 2.015545 12 1 0 0.173681 -1.166917 1.918974 13 1 0 -1.593335 -1.159383 2.015377 14 1 0 -0.840979 -2.409140 -0.031202 15 6 0 0.407277 0.778794 -0.822429 16 6 0 0.407247 -0.778689 -0.822543 17 6 0 2.267237 -0.000073 0.391411 18 1 0 0.460406 1.231093 -1.831199 19 1 0 0.460356 -1.230843 -1.831379 20 1 0 2.077190 -0.000150 1.473942 21 1 0 3.326258 -0.000070 0.096068 22 8 0 1.655825 1.157830 -0.204349 23 8 0 1.655783 -1.157864 -0.204522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517752 0.000000 4 C 2.861078 2.472538 1.550704 0.000000 5 C 2.472539 2.861078 2.535116 1.544152 0.000000 6 C 1.517752 2.408164 2.604751 2.535116 1.550705 7 H 3.364012 2.202313 1.107134 2.200360 3.504540 8 H 2.161954 1.078150 2.249772 3.289185 3.854766 9 H 1.078137 2.161943 3.446314 3.854755 3.289175 10 H 3.865569 3.436697 2.180669 1.104794 2.196346 11 H 3.277553 2.762386 2.183279 1.103597 2.190457 12 H 3.436695 3.865565 3.291448 2.196343 1.104790 13 H 2.762385 3.277552 3.287233 2.190454 1.103594 14 H 2.202312 3.364010 3.711638 3.504539 2.200360 15 C 2.843751 2.448817 1.553766 2.531852 2.969051 16 C 2.448817 2.843749 2.543825 2.969052 2.531853 17 C 4.480443 4.480444 3.371764 3.273718 3.273716 18 H 3.345952 2.809157 2.217090 3.509823 4.015029 19 H 2.809154 3.345948 3.365741 4.015029 3.509823 20 H 4.684000 4.684000 3.506397 2.919299 2.919296 21 H 5.456046 5.456046 4.343304 4.348305 4.348304 22 O 4.144364 3.750732 2.482489 2.927159 3.484829 23 O 3.750733 4.144364 3.492072 3.484834 2.927162 6 7 8 9 10 6 C 0.000000 7 H 3.711639 0.000000 8 H 3.446326 2.479723 0.000000 9 H 2.249762 4.330903 2.616629 0.000000 10 H 3.291451 2.525045 4.219904 4.890148 0.000000 11 H 3.287236 2.513251 3.313053 4.128317 1.769666 12 H 2.180667 4.197576 4.890156 4.219892 2.333555 13 H 2.183276 4.181849 4.128327 3.313045 2.922693 14 H 1.107133 4.818317 4.330913 2.479717 4.197578 15 C 2.543825 2.200604 3.268169 3.841380 2.778703 16 C 1.553766 3.513846 3.841391 3.268157 3.369818 17 C 3.371761 3.955156 5.439897 5.439884 2.842177 18 H 3.365743 2.514456 3.359076 4.210143 3.761836 19 H 2.217090 4.264373 4.210149 3.359065 4.460548 20 H 3.506392 4.072403 5.658620 5.658606 2.276570 21 H 4.343303 4.815154 6.379126 6.379114 3.824038 22 O 3.492069 2.798135 4.548831 5.172143 2.589579 23 O 2.482490 4.357444 5.172155 4.548820 3.479907 11 12 13 14 15 11 H 0.000000 12 H 2.922694 0.000000 13 H 2.318537 1.769660 0.000000 14 H 4.181851 2.525043 2.513248 0.000000 15 C 3.493002 3.369814 3.976445 3.513845 0.000000 16 C 3.976449 2.778702 3.492999 2.200604 1.557483 17 C 4.345726 2.842173 4.345720 3.955151 2.353613 18 H 4.361228 4.460545 4.972763 4.264374 1.106804 19 H 4.972766 3.761837 4.361225 2.514457 2.249320 20 H 3.887131 2.276564 3.887123 4.072395 2.944262 21 H 5.406496 3.824036 5.406491 4.815151 3.157644 22 O 3.935063 3.479899 4.566585 4.357440 1.443802 23 O 4.566594 2.589583 3.935063 2.798134 2.385627 16 17 18 19 20 16 C 0.000000 17 C 2.353613 0.000000 18 H 2.249320 3.117757 0.000000 19 H 1.106804 3.117758 2.461936 0.000000 20 H 2.944261 1.099086 3.879936 3.879936 0.000000 21 H 3.157645 1.099433 3.666501 3.666504 1.859760 22 O 2.385628 1.438574 2.020157 3.127640 2.082096 23 O 1.443802 1.438574 3.127638 2.020157 2.082096 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949315 1.1847420 1.0820028 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699436560 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535885 A.U. after 5 cycles NFock= 4 Conv=0.70D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000011888 0.000010994 0.000009505 2 6 0.000007809 -0.000006813 0.000007435 3 6 0.000002370 -0.000001195 0.000000200 4 6 0.000004187 0.000000440 0.000000264 5 6 0.000004205 0.000000893 -0.000001228 6 6 0.000002774 0.000001583 0.000000133 7 1 0.000000169 0.000001014 0.000000012 8 1 -0.000007742 0.000006445 -0.000003410 9 1 -0.000012610 -0.000010533 -0.000005862 10 1 -0.000000147 -0.000000103 -0.000000266 11 1 0.000000883 -0.000000258 -0.000000280 12 1 0.000001347 -0.000000522 0.000000500 13 1 -0.000000651 -0.000000419 0.000000739 14 1 0.000000168 -0.000001561 0.000000004 15 6 -0.000000223 0.000000147 -0.000003479 16 6 -0.000000237 -0.000000129 -0.000003452 17 6 -0.000017608 0.000000001 0.000018423 18 1 -0.000000181 0.000000166 -0.000000498 19 1 -0.000000185 -0.000000179 -0.000000509 20 1 -0.000004923 0.000000003 0.000000956 21 1 -0.000000530 -0.000000002 0.000004862 22 8 0.000004626 -0.000003001 -0.000012057 23 8 0.000004610 0.000003029 -0.000011991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018423 RMS 0.000005476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000455167 Magnitude of analytic gradient = 0.0000454871 Magnitude of difference = 0.0000001903 Angle between gradients (degrees)= 0.2367 Pt 70 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 71 Maximum DWI gradient std dev = 0.905398044 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670932 -0.667486 2 6 0 -2.034252 0.671105 -0.667390 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737887 0.771987 1.435630 5 6 0 -0.737915 -0.772164 1.435519 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840891 2.409182 -0.030857 8 1 0 -2.808743 1.308475 -1.062914 9 1 0 -2.808791 -1.308216 -1.063099 10 1 0 0.173725 1.166638 1.919143 11 1 0 -1.593298 1.159154 2.015545 12 1 0 0.173683 -1.166917 1.918975 13 1 0 -1.593339 -1.159384 2.015379 14 1 0 -0.840981 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822427 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267248 -0.000073 0.391400 18 1 0 0.460407 1.231092 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077225 -0.000150 1.473934 21 1 0 3.326261 -0.000071 0.096033 22 8 0 1.655823 1.157831 -0.204344 23 8 0 1.655780 -1.157865 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861074 2.472536 1.550704 0.000000 5 C 2.472536 2.861074 2.535116 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535116 1.550704 7 H 3.364011 2.202316 1.107139 2.200364 3.504544 8 H 2.161993 1.078201 2.249809 3.289223 3.854810 9 H 1.078199 2.161992 3.446369 3.854808 3.289221 10 H 3.865564 3.436695 2.180669 1.104794 2.196345 11 H 3.277550 2.762386 2.183279 1.103597 2.190457 12 H 3.436695 3.865564 3.291449 2.196345 1.104794 13 H 2.762386 3.277552 3.287236 2.190457 1.103597 14 H 2.202316 3.364011 3.711643 3.504544 2.200364 15 C 2.843747 2.448815 1.553766 2.531851 2.969050 16 C 2.448814 2.843746 2.543824 2.969051 2.531852 17 C 4.480448 4.480448 3.371773 3.273733 3.273731 18 H 3.345949 2.809156 2.217091 3.509823 4.015029 19 H 2.809154 3.345945 3.365741 4.015030 3.509823 20 H 4.684024 4.684025 3.506423 2.919335 2.919331 21 H 5.456042 5.456042 4.343308 4.348321 4.348319 22 O 4.144360 3.750729 2.482487 2.927156 3.484827 23 O 3.750729 4.144360 3.492071 3.484832 2.927159 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446370 2.479746 0.000000 9 H 2.249808 4.330959 2.616691 0.000000 10 H 3.291450 2.525047 4.219940 4.890202 0.000000 11 H 3.287236 2.513253 3.313082 4.128364 1.769666 12 H 2.180669 4.197581 4.890204 4.219939 2.333555 13 H 2.183279 4.181856 4.128368 3.313081 2.922696 14 H 1.107139 4.818327 4.330960 2.479745 4.197582 15 C 2.543824 2.200608 3.268208 3.841435 2.778701 16 C 1.553766 3.513849 3.841435 3.268206 3.369816 17 C 3.371770 3.955166 5.439946 5.439943 2.842191 18 H 3.365743 2.514459 3.359106 4.210193 3.761835 19 H 2.217091 4.264377 4.210189 3.359103 4.460547 20 H 3.506418 4.072429 5.658691 5.658686 2.276602 21 H 4.343306 4.815159 6.379164 6.379162 3.824059 22 O 3.492069 2.798135 4.548867 5.172198 2.589574 23 O 2.482488 4.357448 5.172200 4.548865 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769665 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369813 3.976448 3.513849 0.000000 16 C 3.976449 2.778701 3.493001 2.200608 1.557483 17 C 4.345741 2.842187 4.345738 3.955162 2.353615 18 H 4.361228 4.460545 4.972767 4.264379 1.106805 19 H 4.972766 3.761837 4.361228 2.514460 2.249320 20 H 3.887167 2.276594 3.887161 4.072421 2.944275 21 H 5.406514 3.824055 5.406511 4.815157 3.157637 22 O 3.935060 3.479896 4.566586 4.357445 1.443802 23 O 4.566592 2.589578 3.935062 2.798134 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249320 3.117753 0.000000 19 H 1.106805 3.117754 2.461936 0.000000 20 H 2.944273 1.099085 3.879943 3.879943 0.000000 21 H 3.157637 1.099432 3.666484 3.666487 1.859759 22 O 2.385628 1.438573 2.020159 3.127642 2.082094 23 O 1.443802 1.438573 3.127639 2.020158 2.082094 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949318 1.1847403 1.0820005 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695981283 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534091 A.U. after 6 cycles NFock= 5 Conv=0.29D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000009612 -0.000008899 -0.000001411 2 6 -0.000010156 0.000009458 -0.000001671 3 6 0.000001499 0.000001431 -0.000000295 4 6 0.000004445 0.000000496 0.000000567 5 6 0.000004432 -0.000000394 0.000000420 6 6 0.000001535 -0.000001384 -0.000000295 7 1 0.000000178 -0.000001408 0.000000000 8 1 0.000010599 -0.000009002 0.000005935 9 1 0.000009966 0.000008461 0.000005586 10 1 -0.000000223 -0.000000145 -0.000000295 11 1 0.000000910 -0.000000266 -0.000000313 12 1 -0.000000088 0.000000086 -0.000000222 13 1 0.000000766 0.000000205 -0.000000221 14 1 0.000000174 0.000001342 -0.000000003 15 6 -0.000000159 0.000000485 -0.000003905 16 6 -0.000000162 -0.000000489 -0.000003893 17 6 -0.000017743 0.000000013 0.000018610 18 1 -0.000000196 -0.000000027 -0.000000053 19 1 -0.000000192 0.000000026 -0.000000055 20 1 -0.000005022 0.000000003 0.000001266 21 1 -0.000000321 0.000000001 0.000004882 22 8 0.000004691 -0.000002881 -0.000012351 23 8 0.000004679 0.000002889 -0.000012286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018610 RMS 0.000005332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000441801 Magnitude of analytic gradient = 0.0000442878 Magnitude of difference = 0.0000004873 Angle between gradients (degrees)= 0.6155 Pt 70 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904415080 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670933 -0.667488 2 6 0 -2.034251 0.671105 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737888 0.771987 1.435630 5 6 0 -0.737916 -0.772164 1.435519 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840891 2.409182 -0.030856 8 1 0 -2.808743 1.308476 -1.062918 9 1 0 -2.808787 -1.308215 -1.063103 10 1 0 0.173724 1.166637 1.919144 11 1 0 -1.593299 1.159154 2.015545 12 1 0 0.173682 -1.166917 1.918975 13 1 0 -1.593340 -1.159384 2.015378 14 1 0 -0.840981 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822427 16 6 0 0.407247 -0.778689 -0.822540 17 6 0 2.267247 -0.000073 0.391401 18 1 0 0.460407 1.231093 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077222 -0.000150 1.473935 21 1 0 3.326262 -0.000070 0.096036 22 8 0 1.655824 1.157831 -0.204344 23 8 0 1.655781 -1.157865 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408161 1.517750 0.000000 4 C 2.861074 2.472536 1.550704 0.000000 5 C 2.472537 2.861074 2.535116 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535116 1.550704 7 H 3.364012 2.202316 1.107139 2.200364 3.504544 8 H 2.161995 1.078203 2.249811 3.289226 3.854813 9 H 1.078196 2.161990 3.446366 3.854806 3.289221 10 H 3.865565 3.436695 2.180669 1.104794 2.196345 11 H 3.277551 2.762386 2.183279 1.103597 2.190457 12 H 3.436695 3.865564 3.291449 2.196345 1.104794 13 H 2.762387 3.277552 3.287236 2.190457 1.103597 14 H 2.202316 3.364011 3.711643 3.504544 2.200363 15 C 2.843747 2.448815 1.553766 2.531851 2.969050 16 C 2.448814 2.843745 2.543824 2.969051 2.531852 17 C 4.480447 4.480448 3.371772 3.273733 3.273731 18 H 3.345948 2.809155 2.217091 3.509823 4.015029 19 H 2.809153 3.345944 3.365741 4.015030 3.509823 20 H 4.684022 4.684024 3.506422 2.919333 2.919329 21 H 5.456043 5.456043 4.343308 4.348321 4.348320 22 O 4.144360 3.750729 2.482488 2.927157 3.484828 23 O 3.750729 4.144360 3.492072 3.484833 2.927160 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446373 2.479747 0.000000 9 H 2.249806 4.330957 2.616691 0.000000 10 H 3.291450 2.525047 4.219943 4.890200 0.000000 11 H 3.287236 2.513253 3.313085 4.128364 1.769666 12 H 2.180669 4.197581 4.890206 4.219938 2.333555 13 H 2.183279 4.181856 4.128371 3.313082 2.922696 14 H 1.107138 4.818327 4.330962 2.479744 4.197582 15 C 2.543824 2.200608 3.268208 3.841432 2.778701 16 C 1.553766 3.513849 3.841436 3.268202 3.369816 17 C 3.371770 3.955166 5.439947 5.439940 2.842191 18 H 3.365743 2.514459 3.359105 4.210188 3.761835 19 H 2.217091 4.264377 4.210189 3.359098 4.460547 20 H 3.506417 4.072428 5.658691 5.658683 2.276601 21 H 4.343307 4.815160 6.379166 6.379160 3.824059 22 O 3.492069 2.798136 4.548868 5.172195 2.589575 23 O 2.482488 4.357448 5.172201 4.548862 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769665 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369813 3.976448 3.513849 0.000000 16 C 3.976449 2.778701 3.493001 2.200608 1.557483 17 C 4.345741 2.842187 4.345738 3.955162 2.353615 18 H 4.361228 4.460545 4.972766 4.264379 1.106805 19 H 4.972766 3.761837 4.361228 2.514460 2.249320 20 H 3.887165 2.276593 3.887160 4.072420 2.944274 21 H 5.406514 3.824056 5.406511 4.815157 3.157638 22 O 3.935061 3.479897 4.566587 4.357445 1.443802 23 O 4.566593 2.589579 3.935063 2.798134 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249320 3.117754 0.000000 19 H 1.106805 3.117755 2.461936 0.000000 20 H 2.944273 1.099086 3.879943 3.879942 0.000000 21 H 3.157638 1.099433 3.666486 3.666488 1.859760 22 O 2.385628 1.438573 2.020158 3.127642 2.082095 23 O 1.443802 1.438573 3.127639 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949314 1.1847402 1.0820006 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695910229 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534175 A.U. after 4 cycles NFock= 3 Conv=0.71D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000008732 -0.000008031 -0.000001032 2 6 -0.000010817 0.000010176 -0.000002092 3 6 0.000001444 0.000001465 -0.000000363 4 6 0.000004430 0.000000406 0.000000448 5 6 0.000004421 -0.000000419 0.000000420 6 6 0.000001643 -0.000001324 -0.000000263 7 1 0.000000176 -0.000001449 -0.000000001 8 1 0.000011407 -0.000009709 0.000006424 9 1 0.000008917 0.000007611 0.000005150 10 1 -0.000000101 -0.000000096 -0.000000231 11 1 0.000000791 -0.000000216 -0.000000234 12 1 -0.000000098 0.000000090 -0.000000231 13 1 0.000000775 0.000000208 -0.000000226 14 1 0.000000176 0.000001264 -0.000000002 15 6 -0.000000116 0.000000491 -0.000003921 16 6 -0.000000129 -0.000000489 -0.000003903 17 6 -0.000017742 0.000000008 0.000018596 18 1 -0.000000203 -0.000000034 -0.000000055 19 1 -0.000000201 0.000000028 -0.000000065 20 1 -0.000004985 0.000000003 0.000000992 21 1 -0.000000599 0.000000000 0.000004941 22 8 0.000004776 -0.000003029 -0.000012210 23 8 0.000004765 0.000003046 -0.000012143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018596 RMS 0.000005321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000442116 Magnitude of analytic gradient = 0.0000441969 Magnitude of difference = 0.0000000524 Angle between gradients (degrees)= 0.0652 Pt 70 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904481977 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034279 -0.670935 -0.667487 2 6 0 -2.034251 0.671104 -0.667389 3 6 0 -0.815545 1.302392 -0.019472 4 6 0 -0.737885 0.771987 1.435630 5 6 0 -0.737913 -0.772164 1.435520 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840890 2.409182 -0.030856 8 1 0 -2.808747 1.308479 -1.062916 9 1 0 -2.808761 -1.308191 -1.063085 10 1 0 0.173726 1.166638 1.919144 11 1 0 -1.593297 1.159154 2.015545 12 1 0 0.173682 -1.166917 1.918975 13 1 0 -1.593336 -1.159383 2.015378 14 1 0 -0.840980 -2.409142 -0.031202 15 6 0 0.407277 0.778794 -0.822429 16 6 0 0.407247 -0.778689 -0.822542 17 6 0 2.267239 -0.000073 0.391410 18 1 0 0.460406 1.231093 -1.831200 19 1 0 0.460356 -1.230844 -1.831379 20 1 0 2.077195 -0.000150 1.473941 21 1 0 3.326259 -0.000070 0.096063 22 8 0 1.655825 1.157830 -0.204349 23 8 0 1.655782 -1.157864 -0.204521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342039 0.000000 3 C 2.408164 1.517750 0.000000 4 C 2.861077 2.472536 1.550704 0.000000 5 C 2.472538 2.861074 2.535116 1.544152 0.000000 6 C 1.517751 2.408160 2.604750 2.535116 1.550704 7 H 3.364014 2.202316 1.107138 2.200363 3.504544 8 H 2.162000 1.078208 2.249815 3.289229 3.854817 9 H 1.078154 2.161956 3.446329 3.854769 3.289188 10 H 3.865568 3.436695 2.180669 1.104795 2.196346 11 H 3.277553 2.762385 2.183280 1.103598 2.190457 12 H 3.436695 3.865562 3.291449 2.196344 1.104792 13 H 2.762386 3.277550 3.287234 2.190455 1.103595 14 H 2.202314 3.364008 3.711640 3.504541 2.200361 15 C 2.843750 2.448815 1.553766 2.531852 2.969050 16 C 2.448816 2.843745 2.543824 2.969052 2.531852 17 C 4.480443 4.480441 3.371765 3.273720 3.273718 18 H 3.345951 2.809156 2.217091 3.509823 4.015030 19 H 2.809154 3.345944 3.365741 4.015030 3.509824 20 H 4.684002 4.684001 3.506400 2.919304 2.919300 21 H 5.456046 5.456043 4.343305 4.348308 4.348306 22 O 4.144363 3.750730 2.482489 2.927158 3.484829 23 O 3.750732 4.144360 3.492072 3.484834 2.927162 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446377 2.479749 0.000000 9 H 2.249775 4.330921 2.616671 0.000000 10 H 3.291452 2.525047 4.219947 4.890164 0.000000 11 H 3.287236 2.513254 3.313087 4.128330 1.769667 12 H 2.180668 4.197580 4.890209 4.219906 2.333555 13 H 2.183278 4.181854 4.128373 3.313055 2.922695 14 H 1.107135 4.818324 4.330964 2.479725 4.197580 15 C 2.543824 2.200608 3.268212 3.841396 2.778703 16 C 1.553766 3.513849 3.841441 3.268170 3.369818 17 C 3.371763 3.955159 5.439946 5.439899 2.842179 18 H 3.365743 2.514459 3.359109 4.210157 3.761837 19 H 2.217091 4.264377 4.210194 3.359075 4.460549 20 H 3.506396 4.072409 5.658673 5.658625 2.276574 21 H 4.343304 4.815157 6.379172 6.379128 3.824041 22 O 3.492069 2.798137 4.548872 5.172158 2.589578 23 O 2.482489 4.357448 5.172206 4.548832 3.479907 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318537 1.769662 0.000000 14 H 4.181853 2.525045 2.513250 0.000000 15 C 3.493002 3.369814 3.976446 3.513846 0.000000 16 C 3.976450 2.778702 3.493000 2.200605 1.557483 17 C 4.345729 2.842175 4.345723 3.955153 2.353614 18 H 4.361229 4.460546 4.972765 4.264376 1.106804 19 H 4.972767 3.761837 4.361227 2.514458 2.249320 20 H 3.887136 2.276567 3.887129 4.072400 2.944264 21 H 5.406500 3.824039 5.406495 4.815153 3.157644 22 O 3.935064 3.479899 4.566586 4.357442 1.443802 23 O 4.566595 2.589582 3.935064 2.798134 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353613 0.000000 18 H 2.249320 3.117757 0.000000 19 H 1.106804 3.117758 2.461937 0.000000 20 H 2.944263 1.099086 3.879938 3.879937 0.000000 21 H 3.157644 1.099433 3.666499 3.666502 1.859760 22 O 2.385628 1.438574 2.020158 3.127641 2.082096 23 O 1.443802 1.438574 3.127638 2.020157 2.082097 21 22 23 21 H 0.000000 22 O 2.054588 0.000000 23 O 2.054587 2.315694 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949309 1.1847415 1.0820022 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697446703 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535647 A.U. after 5 cycles NFock= 4 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000004948 0.000005222 0.000005918 2 6 -0.000011439 0.000011452 -0.000002401 3 6 0.000001065 0.000001082 -0.000000475 4 6 0.000004301 0.000000752 0.000000790 5 6 0.000004340 0.000000297 -0.000000445 6 6 0.000002666 0.000000147 0.000000205 7 1 0.000000168 -0.000001271 0.000000001 8 1 0.000013134 -0.000011156 0.000007291 9 1 -0.000006321 -0.000005241 -0.000002677 10 1 -0.000000470 -0.000000247 -0.000000419 11 1 0.000001213 -0.000000402 -0.000000511 12 1 0.000000659 -0.000000228 0.000000153 13 1 -0.000000012 -0.000000137 0.000000300 14 1 0.000000175 -0.000000315 0.000000001 15 6 -0.000000086 0.000000399 -0.000003790 16 6 -0.000000212 -0.000000347 -0.000003706 17 6 -0.000017590 -0.000000014 0.000018413 18 1 -0.000000196 0.000000016 -0.000000165 19 1 -0.000000194 -0.000000054 -0.000000246 20 1 -0.000004919 0.000000005 0.000000820 21 1 -0.000000731 0.000000000 0.000004923 22 8 0.000004748 -0.000003082 -0.000012032 23 8 0.000004753 0.000003119 -0.000011947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018413 RMS 0.000005263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000437676 Magnitude of analytic gradient = 0.0000437161 Magnitude of difference = 0.0000003681 Angle between gradients (degrees)= 0.4775 Pt 70 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 71 Maximum DWI gradient std dev = 0.905268901 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670935 -0.667488 2 6 0 -2.034255 0.671108 -0.667393 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737887 0.771988 1.435630 5 6 0 -0.737915 -0.772164 1.435520 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840891 2.409177 -0.030857 8 1 0 -2.808701 1.308441 -1.062896 9 1 0 -2.808757 -1.308188 -1.063083 10 1 0 0.173723 1.166637 1.919143 11 1 0 -1.593297 1.159154 2.015544 12 1 0 0.173681 -1.166916 1.918975 13 1 0 -1.593338 -1.159383 2.015378 14 1 0 -0.840981 -2.409140 -0.031201 15 6 0 0.407277 0.778793 -0.822427 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267246 -0.000073 0.391402 18 1 0 0.460407 1.231092 -1.831198 19 1 0 0.460357 -1.230843 -1.831377 20 1 0 2.077220 -0.000150 1.473935 21 1 0 3.326261 -0.000071 0.096038 22 8 0 1.655824 1.157831 -0.204345 23 8 0 1.655781 -1.157865 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408164 1.517752 0.000000 4 C 2.861078 2.472540 1.550705 0.000000 5 C 2.472539 2.861079 2.535116 1.544152 0.000000 6 C 1.517752 2.408165 2.604751 2.535116 1.550705 7 H 3.364010 2.202312 1.107133 2.200360 3.504539 8 H 2.161945 1.078139 2.249763 3.289177 3.854757 9 H 1.078148 2.161952 3.446323 3.854764 3.289183 10 H 3.865567 3.436696 2.180668 1.104792 2.196344 11 H 3.277552 2.762387 2.183278 1.103595 2.190456 12 H 3.436695 3.865567 3.291448 2.196344 1.104792 13 H 2.762387 3.277554 3.287235 2.190455 1.103595 14 H 2.202313 3.364011 3.711639 3.504540 2.200360 15 C 2.843750 2.448818 1.553766 2.531851 2.969050 16 C 2.448817 2.843750 2.543825 2.969052 2.531852 17 C 4.480450 4.480451 3.371772 3.273731 3.273729 18 H 3.345951 2.809157 2.217090 3.509822 4.015029 19 H 2.809154 3.345947 3.365741 4.015029 3.509823 20 H 4.684023 4.684026 3.506420 2.919331 2.919326 21 H 5.456045 5.456046 4.343308 4.348319 4.348317 22 O 4.144363 3.750732 2.482488 2.927156 3.484827 23 O 3.750732 4.144364 3.492072 3.484833 2.927160 6 7 8 9 10 6 C 0.000000 7 H 3.711638 0.000000 8 H 3.446315 2.479718 0.000000 9 H 2.249770 4.330911 2.616629 0.000000 10 H 3.291449 2.525043 4.219895 4.890155 0.000000 11 H 3.287235 2.513250 3.313047 4.128325 1.769663 12 H 2.180667 4.197575 4.890148 4.219901 2.333553 13 H 2.183278 4.181850 4.128321 3.313052 2.922693 14 H 1.107134 4.818317 4.330904 2.479722 4.197577 15 C 2.543825 2.200604 3.268159 3.841391 2.778700 16 C 1.553766 3.513845 3.841381 3.268166 3.369816 17 C 3.371769 3.955162 5.439893 5.439899 2.842190 18 H 3.365743 2.514456 3.359069 4.210152 3.761834 19 H 2.217090 4.264372 4.210139 3.359072 4.460546 20 H 3.506415 4.072423 5.658635 5.658639 2.276599 21 H 4.343306 4.815157 6.379114 6.379121 3.824057 22 O 3.492069 2.798133 4.548821 5.172153 2.589575 23 O 2.482488 4.357444 5.172144 4.548827 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922694 0.000000 13 H 2.318537 1.769662 0.000000 14 H 4.181850 2.525044 2.513249 0.000000 15 C 3.493000 3.369812 3.976446 3.513845 0.000000 16 C 3.976447 2.778701 3.493000 2.200604 1.557483 17 C 4.345738 2.842185 4.345734 3.955158 2.353614 18 H 4.361226 4.460543 4.972764 4.264374 1.106804 19 H 4.972764 3.761836 4.361226 2.514457 2.249319 20 H 3.887160 2.276590 3.887155 4.072415 2.944273 21 H 5.406510 3.824053 5.406507 4.815154 3.157638 22 O 3.935059 3.479896 4.566585 4.357441 1.443802 23 O 4.566591 2.589579 3.935061 2.798132 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249319 3.117753 0.000000 19 H 1.106804 3.117754 2.461935 0.000000 20 H 2.944272 1.099085 3.879941 3.879941 0.000000 21 H 3.157638 1.099432 3.666486 3.666488 1.859759 22 O 2.385628 1.438573 2.020158 3.127641 2.082095 23 O 1.443802 1.438573 3.127639 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949325 1.1847409 1.0820014 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698864896 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534318 A.U. after 6 cycles NFock= 5 Conv=0.35D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000008626 0.000007671 0.000007924 2 6 0.000011385 -0.000010448 0.000009287 3 6 0.000002736 -0.000001537 0.000000232 4 6 0.000004256 -0.000000249 -0.000000534 5 6 0.000004240 0.000000330 -0.000000637 6 6 0.000002440 0.000001351 0.000000070 7 1 0.000000172 0.000001451 0.000000009 8 1 -0.000011977 0.000010003 -0.000005534 9 1 -0.000008697 -0.000007260 -0.000003933 10 1 0.000000637 0.000000225 0.000000131 11 1 0.000000074 0.000000100 0.000000259 12 1 0.000000756 -0.000000275 0.000000199 13 1 -0.000000037 -0.000000148 0.000000333 14 1 0.000000166 -0.000001228 0.000000005 15 6 -0.000000277 0.000000124 -0.000003470 16 6 -0.000000249 -0.000000143 -0.000003474 17 6 -0.000017794 0.000000014 0.000018646 18 1 -0.000000179 0.000000187 -0.000000518 19 1 -0.000000174 -0.000000179 -0.000000502 20 1 -0.000005002 0.000000002 0.000001208 21 1 -0.000000285 0.000000000 0.000004860 22 8 0.000004601 -0.000002908 -0.000012312 23 8 0.000004583 0.000002914 -0.000012248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018646 RMS 0.000005515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457486 Magnitude of analytic gradient = 0.0000458125 Magnitude of difference = 0.0000003675 Angle between gradients (degrees)= 0.4529 Pt 70 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904535705 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670935 -0.667487 2 6 0 -2.034255 0.671108 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737886 0.771987 1.435631 5 6 0 -0.737914 -0.772165 1.435519 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409177 -0.030856 8 1 0 -2.808705 1.308443 -1.062892 9 1 0 -2.808755 -1.308186 -1.063080 10 1 0 0.173724 1.166637 1.919142 11 1 0 -1.593295 1.159153 2.015544 12 1 0 0.173682 -1.166917 1.918974 13 1 0 -1.593337 -1.159383 2.015378 14 1 0 -0.840980 -2.409140 -0.031202 15 6 0 0.407277 0.778794 -0.822428 16 6 0 0.407247 -0.778689 -0.822542 17 6 0 2.267243 -0.000073 0.391405 18 1 0 0.460406 1.231093 -1.831198 19 1 0 0.460356 -1.230843 -1.831378 20 1 0 2.077207 -0.000150 1.473938 21 1 0 3.326260 -0.000070 0.096050 22 8 0 1.655824 1.157831 -0.204347 23 8 0 1.655782 -1.157865 -0.204520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517752 0.000000 4 C 2.861078 2.472539 1.550705 0.000000 5 C 2.472539 2.861078 2.535116 1.544152 0.000000 6 C 1.517752 2.408165 2.604751 2.535117 1.550705 7 H 3.364011 2.202312 1.107133 2.200360 3.504539 8 H 2.161947 1.078142 2.249766 3.289178 3.854759 9 H 1.078144 2.161949 3.446320 3.854760 3.289180 10 H 3.865566 3.436695 2.180667 1.104791 2.196344 11 H 3.277552 2.762386 2.183277 1.103595 2.190455 12 H 3.436696 3.865567 3.291449 2.196344 1.104792 13 H 2.762386 3.277553 3.287235 2.190456 1.103595 14 H 2.202313 3.364011 3.711638 3.504540 2.200360 15 C 2.843751 2.448818 1.553766 2.531852 2.969050 16 C 2.448817 2.843750 2.543825 2.969052 2.531852 17 C 4.480447 4.480448 3.371768 3.273726 3.273724 18 H 3.345952 2.809157 2.217090 3.509822 4.015029 19 H 2.809155 3.345948 3.365741 4.015029 3.509823 20 H 4.684013 4.684015 3.506410 2.919317 2.919313 21 H 5.456046 5.456047 4.343307 4.348314 4.348312 22 O 4.144364 3.750733 2.482488 2.927157 3.484828 23 O 3.750732 4.144365 3.492072 3.484834 2.927161 6 7 8 9 10 6 C 0.000000 7 H 3.711638 0.000000 8 H 3.446318 2.479719 0.000000 9 H 2.249767 4.330908 2.616628 0.000000 10 H 3.291449 2.525043 4.219896 4.890151 0.000000 11 H 3.287234 2.513250 3.313047 4.128321 1.769662 12 H 2.180668 4.197576 4.890150 4.219898 2.333554 13 H 2.183278 4.181850 4.128321 3.313049 2.922693 14 H 1.107133 4.818317 4.330906 2.479720 4.197577 15 C 2.543825 2.200604 3.268163 3.841387 2.778701 16 C 1.553766 3.513845 3.841385 3.268164 3.369816 17 C 3.371766 3.955159 5.439894 5.439894 2.842185 18 H 3.365743 2.514456 3.359073 4.210149 3.761834 19 H 2.217090 4.264372 4.210143 3.359070 4.460546 20 H 3.506405 4.072414 5.658627 5.658626 2.276587 21 H 4.343305 4.815156 6.379119 6.379119 3.824050 22 O 3.492069 2.798134 4.548825 5.172150 2.589577 23 O 2.482489 4.357444 5.172148 4.548825 3.479906 11 12 13 14 15 11 H 0.000000 12 H 2.922693 0.000000 13 H 2.318537 1.769663 0.000000 14 H 4.181849 2.525044 2.513250 0.000000 15 C 3.492999 3.369813 3.976447 3.513845 0.000000 16 C 3.976447 2.778702 3.493000 2.200604 1.557483 17 C 4.345731 2.842180 4.345729 3.955155 2.353614 18 H 4.361226 4.460544 4.972764 4.264374 1.106804 19 H 4.972763 3.761836 4.361226 2.514457 2.249319 20 H 3.887146 2.276579 3.887142 4.072407 2.944269 21 H 5.406503 3.824046 5.406501 4.815153 3.157641 22 O 3.935059 3.479898 4.566586 4.357441 1.443802 23 O 4.566591 2.589581 3.935063 2.798133 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249319 3.117755 0.000000 19 H 1.106804 3.117756 2.461936 0.000000 20 H 2.944267 1.099086 3.879939 3.879939 0.000000 21 H 3.157641 1.099433 3.666493 3.666495 1.859760 22 O 2.385628 1.438574 2.020158 3.127641 2.082096 23 O 1.443802 1.438574 3.127638 2.020157 2.082096 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949323 1.1847413 1.0820019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699095567 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535006 A.U. after 5 cycles NFock= 4 Conv=0.39D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000009801 0.000008865 0.000008542 2 6 0.000010401 -0.000009462 0.000008856 3 6 0.000002621 -0.000001500 0.000000164 4 6 0.000004243 -0.000000444 -0.000000759 5 6 0.000004223 0.000000189 -0.000000513 6 6 0.000002558 0.000001427 0.000000156 7 1 0.000000168 0.000001407 0.000000008 8 1 -0.000010781 0.000009031 -0.000005027 9 1 -0.000010077 -0.000008429 -0.000004656 10 1 0.000000878 0.000000319 0.000000258 11 1 -0.000000161 0.000000202 0.000000417 12 1 0.000000622 -0.000000218 0.000000125 13 1 0.000000097 -0.000000090 0.000000241 14 1 0.000000167 -0.000001317 0.000000007 15 6 -0.000000241 0.000000131 -0.000003477 16 6 -0.000000234 -0.000000137 -0.000003471 17 6 -0.000017715 0.000000012 0.000018547 18 1 -0.000000185 0.000000177 -0.000000517 19 1 -0.000000182 -0.000000179 -0.000000513 20 1 -0.000004951 0.000000003 0.000000930 21 1 -0.000000570 -0.000000001 0.000004899 22 8 0.000004665 -0.000003048 -0.000012139 23 8 0.000004653 0.000003061 -0.000012077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018547 RMS 0.000005502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457362 Magnitude of analytic gradient = 0.0000457049 Magnitude of difference = 0.0000001711 Angle between gradients (degrees)= 0.2108 Pt 70 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904909134 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670932 -0.667487 2 6 0 -2.034252 0.671105 -0.667391 3 6 0 -0.815547 1.302392 -0.019472 4 6 0 -0.737887 0.771987 1.435630 5 6 0 -0.737915 -0.772164 1.435519 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840892 2.409182 -0.030856 8 1 0 -2.808741 1.308473 -1.062913 9 1 0 -2.808793 -1.308218 -1.063102 10 1 0 0.173724 1.166637 1.919143 11 1 0 -1.593298 1.159154 2.015545 12 1 0 0.173683 -1.166917 1.918975 13 1 0 -1.593339 -1.159384 2.015379 14 1 0 -0.840981 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822427 16 6 0 0.407247 -0.778689 -0.822540 17 6 0 2.267249 -0.000073 0.391399 18 1 0 0.460407 1.231093 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077228 -0.000150 1.473933 21 1 0 3.326262 -0.000070 0.096030 22 8 0 1.655823 1.157831 -0.204344 23 8 0 1.655780 -1.157865 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861074 2.472536 1.550704 0.000000 5 C 2.472536 2.861074 2.535116 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535116 1.550704 7 H 3.364011 2.202316 1.107138 2.200363 3.504544 8 H 2.161990 1.078197 2.249806 3.289220 3.854806 9 H 1.078203 2.161995 3.446372 3.854811 3.289225 10 H 3.865564 3.436695 2.180669 1.104794 2.196345 11 H 3.277550 2.762386 2.183279 1.103597 2.190457 12 H 3.436694 3.865564 3.291449 2.196345 1.104794 13 H 2.762386 3.277552 3.287236 2.190457 1.103597 14 H 2.202317 3.364012 3.711643 3.504544 2.200364 15 C 2.843747 2.448815 1.553766 2.531851 2.969050 16 C 2.448814 2.843746 2.543824 2.969051 2.531852 17 C 4.480448 4.480449 3.371774 3.273735 3.273732 18 H 3.345949 2.809156 2.217091 3.509823 4.015029 19 H 2.809153 3.345945 3.365741 4.015030 3.509823 20 H 4.684026 4.684028 3.506425 2.919338 2.919334 21 H 5.456042 5.456043 4.343308 4.348323 4.348321 22 O 4.144359 3.750729 2.482487 2.927156 3.484827 23 O 3.750729 4.144360 3.492072 3.484833 2.927159 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446367 2.479744 0.000000 9 H 2.249811 4.330962 2.616691 0.000000 10 H 3.291450 2.525047 4.219937 4.890205 0.000000 11 H 3.287236 2.513253 3.313080 4.128368 1.769666 12 H 2.180669 4.197581 4.890200 4.219942 2.333554 13 H 2.183279 4.181856 4.128365 3.313084 2.922696 14 H 1.107139 4.818327 4.330957 2.479747 4.197582 15 C 2.543824 2.200608 3.268204 3.841438 2.778700 16 C 1.553766 3.513849 3.841432 3.268208 3.369816 17 C 3.371771 3.955167 5.439943 5.439947 2.842193 18 H 3.365743 2.514459 3.359104 4.210195 3.761835 19 H 2.217091 4.264377 4.210186 3.359104 4.460547 20 H 3.506421 4.072431 5.658690 5.658692 2.276605 21 H 4.343307 4.815160 6.379161 6.379165 3.824061 22 O 3.492069 2.798135 4.548864 5.172201 2.589574 23 O 2.482488 4.357448 5.172196 4.548867 3.479904 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769666 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369813 3.976448 3.513849 0.000000 16 C 3.976449 2.778701 3.493001 2.200608 1.557483 17 C 4.345742 2.842188 4.345740 3.955163 2.353615 18 H 4.361228 4.460545 4.972767 4.264379 1.106805 19 H 4.972766 3.761837 4.361228 2.514460 2.249320 20 H 3.887170 2.276597 3.887165 4.072423 2.944276 21 H 5.406515 3.824058 5.406513 4.815157 3.157636 22 O 3.935060 3.479896 4.566586 4.357445 1.443802 23 O 4.566592 2.589578 3.935062 2.798134 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249320 3.117753 0.000000 19 H 1.106805 3.117754 2.461936 0.000000 20 H 2.944275 1.099085 3.879943 3.879943 0.000000 21 H 3.157637 1.099433 3.666483 3.666485 1.859759 22 O 2.385628 1.438573 2.020159 3.127642 2.082094 23 O 1.443802 1.438573 3.127640 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315697 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949318 1.1847401 1.0820004 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695877401 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671533929 A.U. after 5 cycles NFock= 4 Conv=0.90D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000010758 -0.000010067 -0.000001992 2 6 -0.000008898 0.000008184 -0.000001017 3 6 0.000001626 0.000001324 -0.000000252 4 6 0.000004451 0.000000390 0.000000427 5 6 0.000004431 -0.000000437 0.000000451 6 6 0.000001432 -0.000001460 -0.000000365 7 1 0.000000178 -0.000001275 0.000000001 8 1 0.000009114 -0.000007751 0.000005171 9 1 0.000011326 0.000009615 0.000006302 10 1 -0.000000092 -0.000000094 -0.000000229 11 1 0.000000775 -0.000000206 -0.000000221 12 1 -0.000000114 0.000000096 -0.000000236 13 1 0.000000798 0.000000218 -0.000000242 14 1 0.000000175 0.000001443 -0.000000003 15 6 -0.000000162 0.000000482 -0.000003902 16 6 -0.000000140 -0.000000495 -0.000003903 17 6 -0.000017770 0.000000017 0.000018635 18 1 -0.000000196 -0.000000024 -0.000000062 19 1 -0.000000193 0.000000027 -0.000000051 20 1 -0.000005017 0.000000003 0.000001160 21 1 -0.000000428 0.000000000 0.000004912 22 8 0.000004738 -0.000002946 -0.000012328 23 8 0.000004721 0.000002955 -0.000012257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018635 RMS 0.000005333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000442192 Magnitude of analytic gradient = 0.0000442958 Magnitude of difference = 0.0000003025 Angle between gradients (degrees)= 0.3789 Pt 70 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904326056 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670933 -0.667488 2 6 0 -2.034251 0.671105 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737888 0.771987 1.435630 5 6 0 -0.737916 -0.772165 1.435519 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840891 2.409182 -0.030856 8 1 0 -2.808743 1.308476 -1.062917 9 1 0 -2.808788 -1.308215 -1.063103 10 1 0 0.173724 1.166637 1.919144 11 1 0 -1.593298 1.159154 2.015545 12 1 0 0.173682 -1.166917 1.918975 13 1 0 -1.593340 -1.159384 2.015378 14 1 0 -0.840981 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822427 16 6 0 0.407247 -0.778689 -0.822540 17 6 0 2.267247 -0.000073 0.391401 18 1 0 0.460407 1.231093 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077223 -0.000150 1.473935 21 1 0 3.326262 -0.000070 0.096036 22 8 0 1.655824 1.157831 -0.204344 23 8 0 1.655781 -1.157865 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408161 1.517750 0.000000 4 C 2.861074 2.472536 1.550704 0.000000 5 C 2.472537 2.861074 2.535116 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535116 1.550704 7 H 3.364011 2.202316 1.107139 2.200364 3.504544 8 H 2.161994 1.078202 2.249810 3.289225 3.854812 9 H 1.078197 2.161991 3.446368 3.854808 3.289222 10 H 3.865565 3.436695 2.180669 1.104794 2.196345 11 H 3.277551 2.762386 2.183279 1.103597 2.190457 12 H 3.436695 3.865564 3.291449 2.196345 1.104794 13 H 2.762387 3.277552 3.287236 2.190457 1.103597 14 H 2.202316 3.364011 3.711643 3.504544 2.200363 15 C 2.843747 2.448815 1.553766 2.531851 2.969050 16 C 2.448814 2.843745 2.543824 2.969051 2.531852 17 C 4.480447 4.480448 3.371772 3.273733 3.273731 18 H 3.345948 2.809155 2.217091 3.509823 4.015029 19 H 2.809153 3.345944 3.365741 4.015030 3.509823 20 H 4.684023 4.684024 3.506422 2.919333 2.919330 21 H 5.456043 5.456043 4.343308 4.348321 4.348320 22 O 4.144360 3.750729 2.482488 2.927157 3.484828 23 O 3.750729 4.144360 3.492072 3.484833 2.927160 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446372 2.479746 0.000000 9 H 2.249807 4.330958 2.616691 0.000000 10 H 3.291450 2.525047 4.219942 4.890201 0.000000 11 H 3.287236 2.513253 3.313084 4.128365 1.769666 12 H 2.180669 4.197581 4.890205 4.219939 2.333555 13 H 2.183279 4.181856 4.128370 3.313082 2.922696 14 H 1.107139 4.818327 4.330961 2.479745 4.197582 15 C 2.543824 2.200608 3.268207 3.841433 2.778701 16 C 1.553766 3.513849 3.841436 3.268203 3.369816 17 C 3.371770 3.955166 5.439946 5.439941 2.842191 18 H 3.365743 2.514459 3.359105 4.210189 3.761835 19 H 2.217091 4.264377 4.210189 3.359099 4.460547 20 H 3.506417 4.072427 5.658690 5.658684 2.276600 21 H 4.343307 4.815160 6.379165 6.379161 3.824059 22 O 3.492069 2.798136 4.548867 5.172196 2.589575 23 O 2.482488 4.357448 5.172200 4.548863 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769666 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369813 3.976448 3.513849 0.000000 16 C 3.976449 2.778702 3.493002 2.200608 1.557483 17 C 4.345741 2.842187 4.345738 3.955162 2.353615 18 H 4.361228 4.460545 4.972766 4.264379 1.106805 19 H 4.972766 3.761837 4.361228 2.514460 2.249320 20 H 3.887165 2.276593 3.887160 4.072420 2.944274 21 H 5.406514 3.824056 5.406512 4.815158 3.157638 22 O 3.935061 3.479898 4.566587 4.357445 1.443802 23 O 4.566592 2.589579 3.935063 2.798135 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249320 3.117754 0.000000 19 H 1.106805 3.117755 2.461936 0.000000 20 H 2.944273 1.099086 3.879943 3.879943 0.000000 21 H 3.157638 1.099433 3.666486 3.666488 1.859760 22 O 2.385628 1.438573 2.020158 3.127642 2.082095 23 O 1.443802 1.438573 3.127639 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949314 1.1847402 1.0820006 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695888450 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534167 A.U. after 4 cycles NFock= 3 Conv=0.87D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000009167 -0.000008468 -0.000001251 2 6 -0.000010470 0.000009822 -0.000001917 3 6 0.000001481 0.000001442 -0.000000340 4 6 0.000004433 0.000000389 0.000000428 5 6 0.000004422 -0.000000439 0.000000442 6 6 0.000001605 -0.000001361 -0.000000279 7 1 0.000000176 -0.000001417 -0.000000001 8 1 0.000010993 -0.000009356 0.000006204 9 1 0.000009425 0.000008040 0.000005414 10 1 -0.000000084 -0.000000089 -0.000000221 11 1 0.000000771 -0.000000208 -0.000000222 12 1 -0.000000116 0.000000098 -0.000000240 13 1 0.000000795 0.000000216 -0.000000239 14 1 0.000000177 0.000001304 -0.000000002 15 6 -0.000000114 0.000000490 -0.000003932 16 6 -0.000000121 -0.000000488 -0.000003916 17 6 -0.000017739 0.000000013 0.000018582 18 1 -0.000000205 -0.000000035 -0.000000058 19 1 -0.000000203 0.000000030 -0.000000063 20 1 -0.000004985 0.000000003 0.000000973 21 1 -0.000000616 0.000000000 0.000004945 22 8 0.000004777 -0.000003038 -0.000012182 23 8 0.000004765 0.000003049 -0.000012126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018582 RMS 0.000005319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000442243 Magnitude of analytic gradient = 0.0000441854 Magnitude of difference = 0.0000001031 Angle between gradients (degrees)= 0.1238 Pt 70 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904484602 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670933 -0.667487 2 6 0 -2.034252 0.671105 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737888 0.771987 1.435630 5 6 0 -0.737915 -0.772164 1.435519 6 6 0 -0.815595 -1.302358 -0.019659 7 1 0 -0.840892 2.409182 -0.030856 8 1 0 -2.808743 1.308476 -1.062917 9 1 0 -2.808789 -1.308215 -1.063102 10 1 0 0.173724 1.166638 1.919144 11 1 0 -1.593298 1.159154 2.015545 12 1 0 0.173682 -1.166917 1.918975 13 1 0 -1.593340 -1.159384 2.015379 14 1 0 -0.840981 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822427 16 6 0 0.407247 -0.778689 -0.822540 17 6 0 2.267248 -0.000073 0.391401 18 1 0 0.460407 1.231093 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077224 -0.000150 1.473935 21 1 0 3.326262 -0.000070 0.096034 22 8 0 1.655823 1.157831 -0.204344 23 8 0 1.655781 -1.157865 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408161 1.517750 0.000000 4 C 2.861074 2.472536 1.550704 0.000000 5 C 2.472537 2.861074 2.535116 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535116 1.550704 7 H 3.364012 2.202316 1.107139 2.200364 3.504544 8 H 2.161994 1.078202 2.249810 3.289225 3.854812 9 H 1.078197 2.161990 3.446367 3.854807 3.289221 10 H 3.865565 3.436695 2.180669 1.104794 2.196345 11 H 3.277551 2.762386 2.183279 1.103597 2.190457 12 H 3.436695 3.865564 3.291449 2.196345 1.104794 13 H 2.762387 3.277552 3.287236 2.190457 1.103597 14 H 2.202316 3.364011 3.711643 3.504544 2.200363 15 C 2.843747 2.448815 1.553766 2.531851 2.969050 16 C 2.448814 2.843745 2.543824 2.969051 2.531852 17 C 4.480448 4.480448 3.371773 3.273734 3.273731 18 H 3.345949 2.809156 2.217091 3.509823 4.015029 19 H 2.809153 3.345944 3.365741 4.015030 3.509823 20 H 4.684024 4.684025 3.506423 2.919335 2.919331 21 H 5.456042 5.456042 4.343308 4.348322 4.348320 22 O 4.144360 3.750729 2.482487 2.927156 3.484827 23 O 3.750729 4.144360 3.492072 3.484833 2.927160 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446372 2.479746 0.000000 9 H 2.249807 4.330958 2.616691 0.000000 10 H 3.291450 2.525047 4.219942 4.890201 0.000000 11 H 3.287236 2.513253 3.313084 4.128365 1.769666 12 H 2.180669 4.197581 4.890206 4.219939 2.333555 13 H 2.183279 4.181856 4.128370 3.313082 2.922696 14 H 1.107139 4.818327 4.330962 2.479745 4.197582 15 C 2.543824 2.200608 3.268208 3.841433 2.778701 16 C 1.553766 3.513849 3.841436 3.268203 3.369816 17 C 3.371770 3.955166 5.439947 5.439941 2.842192 18 H 3.365743 2.514459 3.359105 4.210190 3.761835 19 H 2.217091 4.264377 4.210189 3.359099 4.460547 20 H 3.506419 4.072429 5.658692 5.658685 2.276602 21 H 4.343307 4.815160 6.379165 6.379160 3.824060 22 O 3.492069 2.798135 4.548867 5.172196 2.589574 23 O 2.482488 4.357448 5.172201 4.548863 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769666 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369813 3.976448 3.513849 0.000000 16 C 3.976449 2.778701 3.493002 2.200608 1.557483 17 C 4.345741 2.842187 4.345739 3.955162 2.353615 18 H 4.361228 4.460545 4.972767 4.264379 1.106805 19 H 4.972766 3.761837 4.361228 2.514460 2.249320 20 H 3.887167 2.276594 3.887162 4.072421 2.944275 21 H 5.406514 3.824056 5.406512 4.815157 3.157637 22 O 3.935060 3.479897 4.566587 4.357445 1.443802 23 O 4.566592 2.589578 3.935063 2.798134 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249320 3.117753 0.000000 19 H 1.106805 3.117755 2.461936 0.000000 20 H 2.944274 1.099086 3.879943 3.879943 0.000000 21 H 3.157638 1.099433 3.666484 3.666487 1.859760 22 O 2.385628 1.438573 2.020159 3.127642 2.082095 23 O 1.443802 1.438573 3.127639 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315697 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949315 1.1847402 1.0820005 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1695885393 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534077 A.U. after 4 cycles NFock= 3 Conv=0.25D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000009058 -0.000008373 -0.000001205 2 6 -0.000010558 0.000009903 -0.000001947 3 6 0.000001459 0.000001453 -0.000000335 4 6 0.000004433 0.000000411 0.000000473 5 6 0.000004422 -0.000000486 0.000000515 6 6 0.000001594 -0.000001355 -0.000000256 7 1 0.000000177 -0.000001434 -0.000000001 8 1 0.000011091 -0.000009438 0.000006251 9 1 0.000009320 0.000007943 0.000005336 10 1 -0.000000124 -0.000000105 -0.000000242 11 1 0.000000814 -0.000000225 -0.000000249 12 1 -0.000000189 0.000000128 -0.000000275 13 1 0.000000869 0.000000249 -0.000000289 14 1 0.000000176 0.000001308 -0.000000002 15 6 -0.000000132 0.000000489 -0.000003912 16 6 -0.000000140 -0.000000490 -0.000003899 17 6 -0.000017749 0.000000007 0.000018611 18 1 -0.000000198 -0.000000030 -0.000000051 19 1 -0.000000195 0.000000027 -0.000000059 20 1 -0.000004992 0.000000002 0.000001033 21 1 -0.000000558 0.000000000 0.000004935 22 8 0.000004775 -0.000003010 -0.000012251 23 8 0.000004763 0.000003027 -0.000012179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018611 RMS 0.000005325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000442109 Magnitude of analytic gradient = 0.0000442314 Magnitude of difference = 0.0000000493 Angle between gradients (degrees)= 0.0582 Pt 70 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904422871 at pt 591 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034279 -0.670935 -0.667488 2 6 0 -2.034255 0.671108 -0.667392 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737887 0.771987 1.435631 5 6 0 -0.737914 -0.772165 1.435520 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409177 -0.030856 8 1 0 -2.808699 1.308438 -1.062893 9 1 0 -2.808761 -1.308192 -1.063087 10 1 0 0.173723 1.166637 1.919143 11 1 0 -1.593296 1.159153 2.015544 12 1 0 0.173682 -1.166917 1.918975 13 1 0 -1.593337 -1.159383 2.015378 14 1 0 -0.840980 -2.409141 -0.031202 15 6 0 0.407277 0.778794 -0.822428 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267243 -0.000073 0.391406 18 1 0 0.460407 1.231092 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077207 -0.000150 1.473938 21 1 0 3.326260 -0.000070 0.096051 22 8 0 1.655824 1.157831 -0.204347 23 8 0 1.655782 -1.157865 -0.204519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408164 1.517752 0.000000 4 C 2.861077 2.472540 1.550705 0.000000 5 C 2.472539 2.861079 2.535116 1.544152 0.000000 6 C 1.517752 2.408165 2.604751 2.535116 1.550704 7 H 3.364010 2.202312 1.107133 2.200360 3.504539 8 H 2.161941 1.078135 2.249760 3.289173 3.854753 9 H 1.078155 2.161958 3.446330 3.854771 3.289190 10 H 3.865566 3.436696 2.180668 1.104792 2.196344 11 H 3.277552 2.762386 2.183278 1.103595 2.190455 12 H 3.436695 3.865567 3.291449 2.196344 1.104792 13 H 2.762387 3.277554 3.287235 2.190456 1.103595 14 H 2.202313 3.364012 3.711639 3.504540 2.200360 15 C 2.843750 2.448818 1.553766 2.531852 2.969050 16 C 2.448816 2.843750 2.543825 2.969052 2.531852 17 C 4.480447 4.480449 3.371769 3.273726 3.273724 18 H 3.345951 2.809157 2.217090 3.509822 4.015029 19 H 2.809154 3.345948 3.365741 4.015029 3.509823 20 H 4.684013 4.684016 3.506410 2.919318 2.919314 21 H 5.456045 5.456047 4.343307 4.348314 4.348312 22 O 4.144363 3.750733 2.482488 2.927158 3.484828 23 O 3.750732 4.144365 3.492072 3.484834 2.927161 6 7 8 9 10 6 C 0.000000 7 H 3.711638 0.000000 8 H 3.446311 2.479716 0.000000 9 H 2.249776 4.330917 2.616631 0.000000 10 H 3.291449 2.525043 4.219892 4.890162 0.000000 11 H 3.287234 2.513250 3.313044 4.128331 1.769662 12 H 2.180668 4.197576 4.890144 4.219907 2.333554 13 H 2.183278 4.181850 4.128317 3.313057 2.922693 14 H 1.107134 4.818318 4.330900 2.479725 4.197577 15 C 2.543825 2.200604 3.268156 3.841397 2.778701 16 C 1.553766 3.513845 3.841377 3.268171 3.369816 17 C 3.371766 3.955159 5.439887 5.439903 2.842185 18 H 3.365743 2.514456 3.359066 4.210157 3.761834 19 H 2.217090 4.264372 4.210136 3.359075 4.460547 20 H 3.506406 4.072414 5.658621 5.658636 2.276587 21 H 4.343305 4.815156 6.379112 6.379128 3.824050 22 O 3.492069 2.798134 4.548819 5.172159 2.589577 23 O 2.482489 4.357444 5.172141 4.548833 3.479906 11 12 13 14 15 11 H 0.000000 12 H 2.922694 0.000000 13 H 2.318537 1.769663 0.000000 14 H 4.181850 2.525044 2.513250 0.000000 15 C 3.493000 3.369813 3.976447 3.513845 0.000000 16 C 3.976447 2.778702 3.493000 2.200605 1.557483 17 C 4.345732 2.842180 4.345730 3.955156 2.353614 18 H 4.361226 4.460544 4.972764 4.264375 1.106804 19 H 4.972764 3.761836 4.361226 2.514457 2.249319 20 H 3.887147 2.276579 3.887143 4.072407 2.944269 21 H 5.406504 3.824047 5.406502 4.815154 3.157641 22 O 3.935060 3.479898 4.566586 4.357442 1.443802 23 O 4.566591 2.589581 3.935063 2.798133 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249319 3.117755 0.000000 19 H 1.106804 3.117756 2.461936 0.000000 20 H 2.944267 1.099086 3.879939 3.879939 0.000000 21 H 3.157641 1.099433 3.666493 3.666495 1.859760 22 O 2.385628 1.438574 2.020158 3.127641 2.082096 23 O 1.443802 1.438574 3.127638 2.020157 2.082096 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949320 1.1847413 1.0820019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698960606 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534977 A.U. after 5 cycles NFock= 4 Conv=0.85D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000006236 0.000005279 0.000006654 2 6 0.000012656 -0.000011792 0.000009910 3 6 0.000002885 -0.000001590 0.000000311 4 6 0.000004243 -0.000000356 -0.000000654 5 6 0.000004214 0.000000184 -0.000000473 6 6 0.000002238 0.000001126 -0.000000024 7 1 0.000000171 0.000001554 0.000000010 8 1 -0.000013563 0.000011345 -0.000006362 9 1 -0.000005946 -0.000004924 -0.000002470 10 1 0.000000754 0.000000271 0.000000193 11 1 -0.000000052 0.000000155 0.000000342 12 1 0.000000612 -0.000000214 0.000000124 13 1 0.000000118 -0.000000079 0.000000227 14 1 0.000000165 -0.000000971 0.000000004 15 6 -0.000000250 0.000000133 -0.000003485 16 6 -0.000000197 -0.000000159 -0.000003503 17 6 -0.000017714 0.000000022 0.000018533 18 1 -0.000000187 0.000000177 -0.000000517 19 1 -0.000000185 -0.000000163 -0.000000483 20 1 -0.000004947 0.000000002 0.000000904 21 1 -0.000000592 0.000000000 0.000004906 22 8 0.000004678 -0.000003066 -0.000012099 23 8 0.000004661 0.000003069 -0.000012049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018533 RMS 0.000005480 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000455646 Magnitude of analytic gradient = 0.0000455195 Magnitude of difference = 0.0000002680 Angle between gradients (degrees)= 0.3324 Pt 70 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 71 Maximum DWI gradient std dev = 0.904910919 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670936 -0.667488 2 6 0 -2.034255 0.671107 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737886 0.771987 1.435631 5 6 0 -0.737914 -0.772165 1.435520 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409177 -0.030856 8 1 0 -2.808710 1.308447 -1.062895 9 1 0 -2.808751 -1.308182 -1.063079 10 1 0 0.173723 1.166637 1.919142 11 1 0 -1.593295 1.159153 2.015544 12 1 0 0.173682 -1.166917 1.918974 13 1 0 -1.593337 -1.159383 2.015378 14 1 0 -0.840980 -2.409140 -0.031202 15 6 0 0.407277 0.778794 -0.822428 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267246 -0.000073 0.391402 18 1 0 0.460407 1.231092 -1.831198 19 1 0 0.460357 -1.230843 -1.831378 20 1 0 2.077218 -0.000150 1.473935 21 1 0 3.326261 -0.000070 0.096040 22 8 0 1.655824 1.157831 -0.204345 23 8 0 1.655781 -1.157865 -0.204518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517752 0.000000 4 C 2.861078 2.472539 1.550705 0.000000 5 C 2.472540 2.861078 2.535116 1.544152 0.000000 6 C 1.517752 2.408164 2.604751 2.535117 1.550705 7 H 3.364011 2.202313 1.107134 2.200360 3.504540 8 H 2.161954 1.078150 2.249771 3.289184 3.854766 9 H 1.078138 2.161944 3.446314 3.854755 3.289175 10 H 3.865567 3.436695 2.180667 1.104792 2.196344 11 H 3.277553 2.762386 2.183278 1.103595 2.190455 12 H 3.436696 3.865566 3.291448 2.196344 1.104792 13 H 2.762387 3.277553 3.287235 2.190455 1.103595 14 H 2.202312 3.364010 3.711638 3.504539 2.200360 15 C 2.843751 2.448818 1.553766 2.531851 2.969050 16 C 2.448817 2.843749 2.543825 2.969052 2.531852 17 C 4.480450 4.480450 3.371771 3.273730 3.273728 18 H 3.345952 2.809157 2.217090 3.509822 4.015029 19 H 2.809155 3.345948 3.365741 4.015029 3.509823 20 H 4.684022 4.684023 3.506418 2.919328 2.919324 21 H 5.456046 5.456046 4.343307 4.348318 4.348316 22 O 4.144364 3.750732 2.482488 2.927156 3.484827 23 O 3.750732 4.144364 3.492072 3.484833 2.927160 6 7 8 9 10 6 C 0.000000 7 H 3.711639 0.000000 8 H 3.446325 2.479723 0.000000 9 H 2.249762 4.330903 2.616629 0.000000 10 H 3.291449 2.525043 4.219902 4.890146 0.000000 11 H 3.287234 2.513250 3.313052 4.128316 1.769662 12 H 2.180668 4.197576 4.890157 4.219893 2.333553 13 H 2.183278 4.181851 4.128327 3.313045 2.922693 14 H 1.107133 4.818317 4.330913 2.479717 4.197576 15 C 2.543825 2.200604 3.268169 3.841382 2.778700 16 C 1.553766 3.513845 3.841391 3.268159 3.369815 17 C 3.371769 3.955162 5.439902 5.439890 2.842189 18 H 3.365743 2.514456 3.359077 4.210144 3.761834 19 H 2.217090 4.264372 4.210149 3.359066 4.460546 20 H 3.506413 4.072421 5.658642 5.658629 2.276596 21 H 4.343306 4.815157 6.379124 6.379113 3.824055 22 O 3.492069 2.798133 4.548830 5.172144 2.589575 23 O 2.482488 4.357444 5.172155 4.548820 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922693 0.000000 13 H 2.318537 1.769662 0.000000 14 H 4.181849 2.525044 2.513249 0.000000 15 C 3.492999 3.369813 3.976446 3.513844 0.000000 16 C 3.976447 2.778701 3.493000 2.200604 1.557483 17 C 4.345736 2.842184 4.345733 3.955157 2.353614 18 H 4.361226 4.460543 4.972764 4.264374 1.106804 19 H 4.972763 3.761836 4.361226 2.514457 2.249319 20 H 3.887157 2.276588 3.887152 4.072413 2.944272 21 H 5.406508 3.824052 5.406506 4.815154 3.157638 22 O 3.935058 3.479897 4.566585 4.357441 1.443802 23 O 4.566590 2.589579 3.935061 2.798132 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249319 3.117753 0.000000 19 H 1.106804 3.117755 2.461935 0.000000 20 H 2.944271 1.099085 3.879941 3.879941 0.000000 21 H 3.157639 1.099432 3.666487 3.666490 1.859759 22 O 2.385628 1.438573 2.020158 3.127641 2.082095 23 O 1.443802 1.438573 3.127639 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949326 1.1847410 1.0820014 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1698905155 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534471 A.U. after 5 cycles NFock= 4 Conv=0.49D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000011751 0.000010871 0.000009530 2 6 0.000007986 -0.000007031 0.000007643 3 6 0.000002387 -0.000001313 0.000000048 4 6 0.000004255 -0.000000354 -0.000000658 5 6 0.000004248 0.000000300 -0.000000650 6 6 0.000002761 0.000001564 0.000000238 7 1 0.000000166 0.000001172 0.000000006 8 1 -0.000007948 0.000006644 -0.000003579 9 1 -0.000012429 -0.000010407 -0.000005846 10 1 0.000000792 0.000000283 0.000000215 11 1 -0.000000066 0.000000160 0.000000355 12 1 0.000000742 -0.000000270 0.000000186 13 1 -0.000000038 -0.000000150 0.000000331 14 1 0.000000169 -0.000001497 0.000000007 15 6 -0.000000247 0.000000142 -0.000003482 16 6 -0.000000271 -0.000000132 -0.000003460 17 6 -0.000017772 0.000000006 0.000018625 18 1 -0.000000178 0.000000176 -0.000000499 19 1 -0.000000176 -0.000000188 -0.000000517 20 1 -0.000004987 0.000000003 0.000001097 21 1 -0.000000399 -0.000000001 0.000004880 22 8 0.000004634 -0.000002960 -0.000012271 23 8 0.000004623 0.000002980 -0.000012200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018625 RMS 0.000005508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457137 Magnitude of analytic gradient = 0.0000457550 Magnitude of difference = 0.0000001623 Angle between gradients (degrees)= 0.1966 Pt 70 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904610666 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670936 -0.667487 2 6 0 -2.034254 0.671107 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737886 0.771987 1.435630 5 6 0 -0.737914 -0.772164 1.435520 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409178 -0.030856 8 1 0 -2.808715 1.308451 -1.062898 9 1 0 -2.808749 -1.308180 -1.063076 10 1 0 0.173724 1.166637 1.919142 11 1 0 -1.593295 1.159154 2.015544 12 1 0 0.173682 -1.166916 1.918974 13 1 0 -1.593336 -1.159383 2.015378 14 1 0 -0.840980 -2.409140 -0.031202 15 6 0 0.407277 0.778794 -0.822428 16 6 0 0.407247 -0.778689 -0.822542 17 6 0 2.267243 -0.000073 0.391406 18 1 0 0.460406 1.231092 -1.831199 19 1 0 0.460356 -1.230843 -1.831378 20 1 0 2.077207 -0.000150 1.473938 21 1 0 3.326260 -0.000070 0.096051 22 8 0 1.655824 1.157831 -0.204347 23 8 0 1.655782 -1.157865 -0.204520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517752 0.000000 4 C 2.861078 2.472538 1.550705 0.000000 5 C 2.472539 2.861077 2.535116 1.544152 0.000000 6 C 1.517752 2.408164 2.604751 2.535117 1.550705 7 H 3.364012 2.202313 1.107134 2.200361 3.504540 8 H 2.161960 1.078157 2.249777 3.289190 3.854772 9 H 1.078134 2.161940 3.446311 3.854751 3.289172 10 H 3.865567 3.436695 2.180667 1.104792 2.196344 11 H 3.277552 2.762385 2.183278 1.103595 2.190455 12 H 3.436696 3.865565 3.291448 2.196344 1.104791 13 H 2.762386 3.277552 3.287234 2.190455 1.103595 14 H 2.202312 3.364009 3.711638 3.504539 2.200360 15 C 2.843751 2.448817 1.553766 2.531852 2.969050 16 C 2.448818 2.843749 2.543825 2.969052 2.531852 17 C 4.480448 4.480447 3.371768 3.273726 3.273723 18 H 3.345952 2.809157 2.217090 3.509822 4.015029 19 H 2.809155 3.345947 3.365741 4.015029 3.509823 20 H 4.684014 4.684014 3.506410 2.919317 2.919313 21 H 5.456047 5.456046 4.343307 4.348313 4.348312 22 O 4.144365 3.750732 2.482488 2.927157 3.484828 23 O 3.750733 4.144364 3.492072 3.484834 2.927161 6 7 8 9 10 6 C 0.000000 7 H 3.711639 0.000000 8 H 3.446331 2.479726 0.000000 9 H 2.249760 4.330900 2.616631 0.000000 10 H 3.291449 2.525044 4.219907 4.890142 0.000000 11 H 3.287234 2.513250 3.313056 4.128313 1.769662 12 H 2.180668 4.197576 4.890163 4.219890 2.333554 13 H 2.183277 4.181851 4.128333 3.313042 2.922692 14 H 1.107133 4.818317 4.330919 2.479716 4.197576 15 C 2.543825 2.200605 3.268174 3.841379 2.778701 16 C 1.553766 3.513845 3.841397 3.268156 3.369816 17 C 3.371766 3.955160 5.439906 5.439885 2.842185 18 H 3.365743 2.514456 3.359081 4.210142 3.761834 19 H 2.217090 4.264373 4.210155 3.359065 4.460546 20 H 3.506405 4.072415 5.658640 5.658617 2.276587 21 H 4.343305 4.815156 6.379131 6.379111 3.824050 22 O 3.492069 2.798134 4.548836 5.172141 2.589577 23 O 2.482489 4.357445 5.172161 4.548818 3.479906 11 12 13 14 15 11 H 0.000000 12 H 2.922693 0.000000 13 H 2.318536 1.769662 0.000000 14 H 4.181849 2.525043 2.513249 0.000000 15 C 3.492999 3.369813 3.976446 3.513844 0.000000 16 C 3.976447 2.778701 3.493000 2.200604 1.557483 17 C 4.345731 2.842180 4.345728 3.955155 2.353614 18 H 4.361226 4.460544 4.972764 4.264374 1.106804 19 H 4.972763 3.761836 4.361226 2.514457 2.249319 20 H 3.887146 2.276579 3.887141 4.072406 2.944269 21 H 5.406503 3.824046 5.406501 4.815153 3.157641 22 O 3.935060 3.479898 4.566585 4.357441 1.443802 23 O 4.566591 2.589581 3.935062 2.798133 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249319 3.117755 0.000000 19 H 1.106804 3.117756 2.461936 0.000000 20 H 2.944267 1.099086 3.879939 3.879939 0.000000 21 H 3.157641 1.099433 3.666493 3.666495 1.859760 22 O 2.385628 1.438574 2.020158 3.127641 2.082096 23 O 1.443802 1.438573 3.127638 2.020157 2.082096 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949322 1.1847413 1.0820019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699016511 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535018 A.U. after 5 cycles NFock= 4 Conv=0.30D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000012770 0.000011972 0.000010048 2 6 0.000005713 -0.000004786 0.000006467 3 6 0.000002206 -0.000001116 -0.000000067 4 6 0.000004244 -0.000000346 -0.000000681 5 6 0.000004247 0.000000403 -0.000000804 6 6 0.000002886 0.000001614 0.000000297 7 1 0.000000166 0.000000956 0.000000007 8 1 -0.000005353 0.000004448 -0.000002228 9 1 -0.000013730 -0.000011510 -0.000006537 10 1 0.000000827 0.000000297 0.000000234 11 1 -0.000000098 0.000000175 0.000000374 12 1 0.000000887 -0.000000327 0.000000260 13 1 -0.000000196 -0.000000218 0.000000436 14 1 0.000000168 -0.000001590 0.000000008 15 6 -0.000000204 0.000000155 -0.000003508 16 6 -0.000000258 -0.000000138 -0.000003468 17 6 -0.000017709 0.000000002 0.000018544 18 1 -0.000000188 0.000000163 -0.000000480 19 1 -0.000000183 -0.000000179 -0.000000518 20 1 -0.000004953 0.000000004 0.000000938 21 1 -0.000000558 0.000000001 0.000004898 22 8 0.000004660 -0.000003035 -0.000012147 23 8 0.000004654 0.000003055 -0.000012073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018544 RMS 0.000005477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000455213 Magnitude of analytic gradient = 0.0000454945 Magnitude of difference = 0.0000001455 Angle between gradients (degrees)= 0.1800 Pt 70 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904911635 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034280 -0.670935 -0.667487 2 6 0 -2.034255 0.671107 -0.667391 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737886 0.771987 1.435630 5 6 0 -0.737914 -0.772164 1.435520 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409177 -0.030856 8 1 0 -2.808709 1.308446 -1.062895 9 1 0 -2.808752 -1.308183 -1.063078 10 1 0 0.173724 1.166637 1.919142 11 1 0 -1.593295 1.159154 2.015544 12 1 0 0.173682 -1.166916 1.918974 13 1 0 -1.593336 -1.159383 2.015378 14 1 0 -0.840980 -2.409140 -0.031202 15 6 0 0.407277 0.778793 -0.822428 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267244 -0.000073 0.391404 18 1 0 0.460407 1.231092 -1.831198 19 1 0 0.460356 -1.230843 -1.831378 20 1 0 2.077212 -0.000150 1.473937 21 1 0 3.326260 -0.000070 0.096046 22 8 0 1.655824 1.157831 -0.204346 23 8 0 1.655781 -1.157865 -0.204519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342043 0.000000 3 C 2.408165 1.517752 0.000000 4 C 2.861078 2.472539 1.550705 0.000000 5 C 2.472539 2.861078 2.535116 1.544152 0.000000 6 C 1.517752 2.408164 2.604751 2.535117 1.550705 7 H 3.364011 2.202313 1.107133 2.200360 3.504540 8 H 2.161952 1.078148 2.249770 3.289183 3.854764 9 H 1.078139 2.161945 3.446315 3.854756 3.289176 10 H 3.865567 3.436695 2.180667 1.104791 2.196344 11 H 3.277552 2.762386 2.183278 1.103595 2.190455 12 H 3.436695 3.865566 3.291448 2.196344 1.104791 13 H 2.762386 3.277553 3.287235 2.190455 1.103595 14 H 2.202312 3.364010 3.711638 3.504539 2.200360 15 C 2.843751 2.448818 1.553766 2.531851 2.969050 16 C 2.448817 2.843749 2.543825 2.969052 2.531852 17 C 4.480449 4.480449 3.371770 3.273728 3.273725 18 H 3.345952 2.809157 2.217090 3.509822 4.015029 19 H 2.809155 3.345948 3.365741 4.015029 3.509823 20 H 4.684017 4.684019 3.506414 2.919322 2.919318 21 H 5.456046 5.456046 4.343307 4.348315 4.348314 22 O 4.144364 3.750732 2.482488 2.927157 3.484828 23 O 3.750732 4.144364 3.492072 3.484833 2.927160 6 7 8 9 10 6 C 0.000000 7 H 3.711638 0.000000 8 H 3.446323 2.479722 0.000000 9 H 2.249763 4.330904 2.616629 0.000000 10 H 3.291449 2.525043 4.219900 4.890147 0.000000 11 H 3.287234 2.513250 3.313051 4.128317 1.769662 12 H 2.180667 4.197576 4.890155 4.219894 2.333553 13 H 2.183277 4.181850 4.128326 3.313045 2.922692 14 H 1.107133 4.818317 4.330911 2.479718 4.197576 15 C 2.543825 2.200604 3.268167 3.841383 2.778701 16 C 1.553766 3.513845 3.841389 3.268160 3.369816 17 C 3.371767 3.955160 5.439899 5.439891 2.842187 18 H 3.365743 2.514456 3.359075 4.210146 3.761834 19 H 2.217090 4.264372 4.210147 3.359068 4.460546 20 H 3.506409 4.072418 5.658636 5.658626 2.276592 21 H 4.343305 4.815156 6.379122 6.379115 3.824052 22 O 3.492069 2.798134 4.548829 5.172145 2.589576 23 O 2.482488 4.357444 5.172153 4.548822 3.479905 11 12 13 14 15 11 H 0.000000 12 H 2.922693 0.000000 13 H 2.318537 1.769662 0.000000 14 H 4.181849 2.525043 2.513249 0.000000 15 C 3.492999 3.369813 3.976446 3.513844 0.000000 16 C 3.976447 2.778701 3.493000 2.200604 1.557483 17 C 4.345733 2.842182 4.345730 3.955156 2.353614 18 H 4.361226 4.460544 4.972764 4.264374 1.106804 19 H 4.972763 3.761836 4.361226 2.514457 2.249319 20 H 3.887151 2.276583 3.887146 4.072410 2.944270 21 H 5.406505 3.824049 5.406503 4.815153 3.157640 22 O 3.935059 3.479897 4.566585 4.357441 1.443802 23 O 4.566591 2.589580 3.935062 2.798133 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249319 3.117754 0.000000 19 H 1.106804 3.117755 2.461936 0.000000 20 H 2.944269 1.099086 3.879940 3.879940 0.000000 21 H 3.157640 1.099432 3.666490 3.666493 1.859759 22 O 2.385628 1.438573 2.020158 3.127641 2.082095 23 O 1.443802 1.438573 3.127638 2.020157 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949324 1.1847412 1.0820017 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1699048287 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534754 A.U. after 4 cycles NFock= 3 Conv=0.80D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000011334 0.000010438 0.000009332 2 6 0.000008614 -0.000007661 0.000007939 3 6 0.000002458 -0.000001375 0.000000065 4 6 0.000004250 -0.000000383 -0.000000731 5 6 0.000004244 0.000000392 -0.000000783 6 6 0.000002706 0.000001569 0.000000202 7 1 0.000000168 0.000001248 0.000000008 8 1 -0.000008691 0.000007258 -0.000003925 9 1 -0.000011915 -0.000009982 -0.000005611 10 1 0.000000851 0.000000309 0.000000244 11 1 -0.000000132 0.000000190 0.000000397 12 1 0.000000874 -0.000000322 0.000000256 13 1 -0.000000172 -0.000000207 0.000000421 14 1 0.000000166 -0.000001496 0.000000006 15 6 -0.000000243 0.000000134 -0.000003474 16 6 -0.000000261 -0.000000132 -0.000003453 17 6 -0.000017749 0.000000008 0.000018600 18 1 -0.000000181 0.000000180 -0.000000507 19 1 -0.000000176 -0.000000185 -0.000000521 20 1 -0.000004975 0.000000003 0.000001052 21 1 -0.000000440 0.000000000 0.000004882 22 8 0.000004640 -0.000002983 -0.000012236 23 8 0.000004630 0.000002998 -0.000012165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018600 RMS 0.000005507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000457170 Magnitude of analytic gradient = 0.0000457466 Magnitude of difference = 0.0000000855 Angle between gradients (degrees)= 0.1004 Pt 70 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904754317 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034277 -0.670932 -0.667486 2 6 0 -2.034252 0.671105 -0.667390 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737886 0.771987 1.435630 5 6 0 -0.737914 -0.772164 1.435519 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409182 -0.030856 8 1 0 -2.808743 1.308475 -1.062912 9 1 0 -2.808792 -1.308217 -1.063099 10 1 0 0.173725 1.166638 1.919143 11 1 0 -1.593297 1.159154 2.015545 12 1 0 0.173683 -1.166917 1.918975 13 1 0 -1.593338 -1.159384 2.015379 14 1 0 -0.840980 -2.409145 -0.031202 15 6 0 0.407277 0.778793 -0.822428 16 6 0 0.407247 -0.778689 -0.822541 17 6 0 2.267244 -0.000073 0.391404 18 1 0 0.460407 1.231093 -1.831199 19 1 0 0.460357 -1.230844 -1.831379 20 1 0 2.077213 -0.000150 1.473937 21 1 0 3.326261 -0.000070 0.096045 22 8 0 1.655824 1.157831 -0.204346 23 8 0 1.655781 -1.157865 -0.204519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408160 1.517750 0.000000 4 C 2.861074 2.472536 1.550704 0.000000 5 C 2.472536 2.861074 2.535116 1.544152 0.000000 6 C 1.517750 2.408160 2.604750 2.535116 1.550704 7 H 3.364011 2.202316 1.107139 2.200364 3.504544 8 H 2.161992 1.078200 2.249808 3.289222 3.854809 9 H 1.078200 2.161993 3.446370 3.854808 3.289222 10 H 3.865564 3.436694 2.180669 1.104794 2.196345 11 H 3.277550 2.762385 2.183279 1.103597 2.190457 12 H 3.436694 3.865564 3.291450 2.196345 1.104794 13 H 2.762386 3.277551 3.287236 2.190457 1.103597 14 H 2.202316 3.364011 3.711643 3.504544 2.200364 15 C 2.843747 2.448815 1.553766 2.531851 2.969050 16 C 2.448814 2.843746 2.543824 2.969051 2.531852 17 C 4.480445 4.480446 3.371770 3.273728 3.273726 18 H 3.345949 2.809156 2.217091 3.509823 4.015029 19 H 2.809154 3.345945 3.365741 4.015030 3.509824 20 H 4.684014 4.684016 3.506414 2.919323 2.919319 21 H 5.456043 5.456043 4.343307 4.348316 4.348314 22 O 4.144360 3.750730 2.482488 2.927157 3.484828 23 O 3.750729 4.144361 3.492072 3.484833 2.927161 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446370 2.479745 0.000000 9 H 2.249809 4.330960 2.616691 0.000000 10 H 3.291450 2.525047 4.219939 4.890203 0.000000 11 H 3.287235 2.513253 3.313081 4.128365 1.769665 12 H 2.180669 4.197581 4.890203 4.219940 2.333555 13 H 2.183279 4.181856 4.128367 3.313081 2.922696 14 H 1.107139 4.818327 4.330960 2.479746 4.197582 15 C 2.543824 2.200608 3.268207 3.841436 2.778701 16 C 1.553766 3.513849 3.841435 3.268206 3.369817 17 C 3.371767 3.955163 5.439943 5.439942 2.842187 18 H 3.365743 2.514459 3.359106 4.210193 3.761836 19 H 2.217091 4.264377 4.210189 3.359103 4.460548 20 H 3.506409 4.072421 5.658680 5.658678 2.276591 21 H 4.343305 4.815159 6.379165 6.379164 3.824052 22 O 3.492069 2.798136 4.548867 5.172199 2.589576 23 O 2.482488 4.357448 5.172199 4.548866 3.479906 11 12 13 14 15 11 H 0.000000 12 H 2.922696 0.000000 13 H 2.318538 1.769665 0.000000 14 H 4.181855 2.525047 2.513253 0.000000 15 C 3.493001 3.369814 3.976448 3.513849 0.000000 16 C 3.976449 2.778702 3.493002 2.200608 1.557483 17 C 4.345736 2.842182 4.345733 3.955159 2.353614 18 H 4.361228 4.460546 4.972767 4.264379 1.106805 19 H 4.972766 3.761837 4.361228 2.514460 2.249320 20 H 3.887154 2.276583 3.887149 4.072413 2.944270 21 H 5.406508 3.824049 5.406506 4.815156 3.157640 22 O 3.935061 3.479898 4.566587 4.357445 1.443802 23 O 4.566593 2.589580 3.935064 2.798135 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353614 0.000000 18 H 2.249320 3.117755 0.000000 19 H 1.106805 3.117756 2.461936 0.000000 20 H 2.944269 1.099086 3.879941 3.879941 0.000000 21 H 3.157640 1.099433 3.666490 3.666493 1.859760 22 O 2.385628 1.438573 2.020158 3.127642 2.082095 23 O 1.443802 1.438573 3.127639 2.020158 2.082095 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315696 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949314 1.1847406 1.0820011 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1696164609 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671534721 A.U. after 5 cycles NFock= 4 Conv=0.38D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 -0.000009933 -0.000009208 -0.000001569 2 6 -0.000009861 0.000009167 -0.000001541 3 6 0.000001527 0.000001393 -0.000000302 4 6 0.000004429 0.000000379 0.000000411 5 6 0.000004414 -0.000000434 0.000000440 6 6 0.000001516 -0.000001406 -0.000000308 7 1 0.000000175 -0.000001358 -0.000000001 8 1 0.000010263 -0.000008715 0.000005753 9 1 0.000010329 0.000008769 0.000005780 10 1 -0.000000066 -0.000000083 -0.000000214 11 1 0.000000750 -0.000000197 -0.000000208 12 1 -0.000000104 0.000000095 -0.000000234 13 1 0.000000786 0.000000211 -0.000000234 14 1 0.000000174 0.000001367 -0.000000002 15 6 -0.000000133 0.000000487 -0.000003910 16 6 -0.000000130 -0.000000491 -0.000003901 17 6 -0.000017679 0.000000012 0.000018519 18 1 -0.000000201 -0.000000031 -0.000000058 19 1 -0.000000198 0.000000029 -0.000000056 20 1 -0.000004976 0.000000003 0.000001013 21 1 -0.000000572 0.000000000 0.000004919 22 8 0.000004750 -0.000003005 -0.000012179 23 8 0.000004738 0.000003017 -0.000012118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018519 RMS 0.000005316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000441544 Magnitude of analytic gradient = 0.0000441585 Magnitude of difference = 0.0000001417 Angle between gradients (degrees)= 0.1838 Pt 70 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000370 at pt 71 Maximum DWI gradient std dev = 0.904761229 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging 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 -2.034278 -0.670934 -0.667487 2 6 0 -2.034251 0.671104 -0.667390 3 6 0 -0.815546 1.302392 -0.019472 4 6 0 -0.737886 0.771987 1.435630 5 6 0 -0.737914 -0.772164 1.435519 6 6 0 -0.815594 -1.302358 -0.019659 7 1 0 -0.840891 2.409182 -0.030856 8 1 0 -2.808749 1.308481 -1.062918 9 1 0 -2.808768 -1.308198 -1.063090 10 1 0 0.173724 1.166638 1.919143 11 1 0 -1.593296 1.159154 2.015544 12 1 0 0.173683 -1.166917 1.918975 13 1 0 -1.593337 -1.159383 2.015378 14 1 0 -0.840980 -2.409143 -0.031202 15 6 0 0.407277 0.778794 -0.822428 16 6 0 0.407247 -0.778689 -0.822542 17 6 0 2.267241 -0.000073 0.391408 18 1 0 0.460407 1.231093 -1.831199 19 1 0 0.460356 -1.230844 -1.831379 20 1 0 2.077201 -0.000150 1.473940 21 1 0 3.326259 -0.000070 0.096057 22 8 0 1.655825 1.157830 -0.204347 23 8 0 1.655782 -1.157864 -0.204520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342038 0.000000 3 C 2.408163 1.517750 0.000000 4 C 2.861076 2.472536 1.550704 0.000000 5 C 2.472538 2.861074 2.535116 1.544152 0.000000 6 C 1.517751 2.408160 2.604750 2.535116 1.550704 7 H 3.364014 2.202317 1.107139 2.200364 3.504544 8 H 2.162003 1.078211 2.249817 3.289232 3.854820 9 H 1.078166 2.161965 3.446339 3.854780 3.289197 10 H 3.865566 3.436694 2.180668 1.104793 2.196345 11 H 3.277551 2.762385 2.183279 1.103596 2.190456 12 H 3.436695 3.865563 3.291449 2.196344 1.104793 13 H 2.762386 3.277550 3.287235 2.190456 1.103596 14 H 2.202315 3.364009 3.711641 3.504542 2.200362 15 C 2.843749 2.448814 1.553766 2.531852 2.969050 16 C 2.448816 2.843745 2.543824 2.969052 2.531852 17 C 4.480444 4.480442 3.371766 3.273723 3.273721 18 H 3.345951 2.809156 2.217091 3.509823 4.015030 19 H 2.809154 3.345944 3.365741 4.015030 3.509824 20 H 4.684007 4.684006 3.506405 2.919311 2.919307 21 H 5.456045 5.456042 4.343306 4.348311 4.348309 22 O 4.144362 3.750729 2.482488 2.927158 3.484828 23 O 3.750731 4.144360 3.492072 3.484834 2.927162 6 7 8 9 10 6 C 0.000000 7 H 3.711643 0.000000 8 H 3.446380 2.479750 0.000000 9 H 2.249783 4.330931 2.616679 0.000000 10 H 3.291450 2.525046 4.219948 4.890173 0.000000 11 H 3.287235 2.513253 3.313089 4.128339 1.769664 12 H 2.180668 4.197581 4.890213 4.219915 2.333555 13 H 2.183278 4.181855 4.128376 3.313063 2.922694 14 H 1.107136 4.818325 4.330968 2.479731 4.197580 15 C 2.543824 2.200608 3.268215 3.841406 2.778702 16 C 1.553766 3.513849 3.841444 3.268179 3.369817 17 C 3.371764 3.955161 5.439950 5.439910 2.842182 18 H 3.365743 2.514459 3.359110 4.210166 3.761836 19 H 2.217091 4.264377 4.210196 3.359081 4.460548 20 H 3.506400 4.072413 5.658681 5.658639 2.276581 21 H 4.343304 4.815158 6.379174 6.379137 3.824046 22 O 3.492069 2.798137 4.548875 5.172168 2.589577 23 O 2.482489 4.357448 5.172209 4.548841 3.479907 11 12 13 14 15 11 H 0.000000 12 H 2.922695 0.000000 13 H 2.318537 1.769663 0.000000 14 H 4.181853 2.525045 2.513251 0.000000 15 C 3.493001 3.369814 3.976447 3.513847 0.000000 16 C 3.976448 2.778702 3.493001 2.200606 1.557483 17 C 4.345730 2.842177 4.345727 3.955155 2.353614 18 H 4.361228 4.460546 4.972766 4.264377 1.106805 19 H 4.972765 3.761837 4.361227 2.514459 2.249320 20 H 3.887142 2.276573 3.887136 4.072404 2.944266 21 H 5.406502 3.824042 5.406499 4.815154 3.157642 22 O 3.935062 3.479898 4.566587 4.357443 1.443802 23 O 4.566593 2.589582 3.935064 2.798135 2.385628 16 17 18 19 20 16 C 0.000000 17 C 2.353613 0.000000 18 H 2.249320 3.117756 0.000000 19 H 1.106804 3.117757 2.461936 0.000000 20 H 2.944265 1.099086 3.879939 3.879938 0.000000 21 H 3.157643 1.099433 3.666496 3.666499 1.859760 22 O 2.385628 1.438574 2.020158 3.127641 2.082096 23 O 1.443802 1.438574 3.127639 2.020158 2.082096 21 22 23 21 H 0.000000 22 O 2.054587 0.000000 23 O 2.054587 2.315695 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949310 1.1847412 1.0820019 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1697023114 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\Exo\exo_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.113671535317 A.U. after 5 cycles NFock= 4 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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 0.000001011 0.000001489 0.000003904 2 6 -0.000012878 0.000012648 -0.000003137 3 6 0.000001044 0.000001300 -0.000000608 4 6 0.000004359 0.000000231 0.000000136 5 6 0.000004377 -0.000000030 -0.000000169 6 6 0.000002412 -0.000000315 0.000000098 7 1 0.000000169 -0.000001417 -0.000000002 8 1 0.000014432 -0.000012256 0.000007965 9 1 -0.000002061 -0.000001642 -0.000000481 10 1 0.000000196 0.000000026 -0.000000074 11 1 0.000000516 -0.000000098 -0.000000048 12 1 0.000000387 -0.000000114 0.000000014 13 1 0.000000252 -0.000000020 0.000000122 14 1 0.000000178 0.000000162 0.000000003 15 6 -0.000000085 0.000000435 -0.000003833 16 6 -0.000000190 -0.000000393 -0.000003763 17 6 -0.000017621 -0.000000010 0.000018466 18 1 -0.000000199 -0.000000006 -0.000000115 19 1 -0.000000196 -0.000000028 -0.000000188 20 1 -0.000004940 0.000000004 0.000000918 21 1 -0.000000636 0.000000000 0.000004913 22 8 0.000004736 -0.000003031 -0.000012104 23 8 0.000004736 0.000003066 -0.000012017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018466 RMS 0.000005273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0000438225 Magnitude of analytic gradient = 0.0000437975 Magnitude of difference = 0.0000001730 Angle between gradients (degrees)= 0.2239 Pt 70 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000371 at pt 71 Maximum DWI gradient std dev = 0.905090391 at pt 887 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Thu Nov 30 13:17:16 2017. Job cpu time: 0 days 1 hours 13 minutes 28.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1