Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11840. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,phase=(15,17)) pm6 geom=c onnectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17,131=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=200,44=3,71=1,101=15,102=17,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17,131=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 -0.70311 -0.77041 1.43444 C -1.09411 -1.35484 0.10104 C -1.09427 1.35485 0.10099 C -0.70311 0.77056 1.43438 H -1.42184 -1.14212 2.19447 H 0.28826 -1.16027 1.74132 H -1.42173 1.14233 2.19449 H 0.28829 1.16047 1.74109 C -2.02348 -0.70324 -0.70249 H -2.61814 -1.24837 -1.42855 C -2.02352 0.7031 -0.70252 H -2.61821 1.24813 -1.42866 H -0.93486 2.42868 0.00801 H -0.9347 -2.42869 0.00824 C 0.62828 0.70044 -0.99624 H 0.36794 1.41661 -1.75225 C 0.62816 -0.70042 -0.99615 H 0.36794 -1.41654 -1.75226 O 1.69728 -1.16504 -0.19868 O 1.69736 1.16502 -0.19874 C 2.36146 -0.00003 0.35897 H 3.40333 -0.00006 0.01177 H 2.21879 -0.00002 1.44722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703108 -0.770411 1.434436 2 6 0 -1.094111 -1.354840 0.101043 3 6 0 -1.094266 1.354846 0.100987 4 6 0 -0.703114 0.770559 1.434377 5 1 0 -1.421841 -1.142118 2.194469 6 1 0 0.288256 -1.160274 1.741317 7 1 0 -1.421731 1.142328 2.194488 8 1 0 0.288287 1.160471 1.741088 9 6 0 -2.023479 -0.703236 -0.702485 10 1 0 -2.618144 -1.248374 -1.428552 11 6 0 -2.023525 0.703099 -0.702523 12 1 0 -2.618209 1.248129 -1.428662 13 1 0 -0.934857 2.428675 0.008006 14 1 0 -0.934704 -2.428692 0.008241 15 6 0 0.628276 0.700437 -0.996242 16 1 0 0.367942 1.416606 -1.752247 17 6 0 0.628163 -0.700415 -0.996150 18 1 0 0.367941 -1.416538 -1.752259 19 8 0 1.697282 -1.165040 -0.198683 20 8 0 1.697363 1.165015 -0.198738 21 6 0 2.361462 -0.000028 0.358969 22 1 0 3.403327 -0.000057 0.011773 23 1 0 2.218790 -0.000019 1.447222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507441 0.000000 3 C 2.539253 2.709686 0.000000 4 C 1.540970 2.539287 1.507422 0.000000 5 H 1.110132 2.129575 3.274874 2.180055 0.000000 6 H 1.108590 2.153902 3.305734 2.192064 1.769211 7 H 2.180062 3.275011 2.129588 1.110131 2.284446 8 H 2.192078 3.305686 2.153872 1.108593 2.903792 9 C 2.512832 1.390672 2.396812 2.912321 2.991142 10 H 3.477429 2.161868 3.382077 3.992467 3.816898 11 C 2.912272 2.396798 1.390656 2.512843 3.487035 12 H 3.992424 3.382059 2.161855 3.477449 4.502406 13 H 3.510351 3.788008 1.089571 2.199452 4.215250 14 H 2.199446 1.089578 3.788037 3.510371 2.583054 15 C 3.137542 2.897381 2.144601 2.772260 4.216471 16 H 4.010628 3.640494 2.361428 3.423319 5.032590 17 C 2.772171 2.144372 2.897338 3.137439 3.818071 18 H 3.423398 2.361383 3.640486 4.010636 4.342268 19 O 2.929963 2.813847 3.772581 3.489316 3.931492 20 O 3.489325 3.772514 2.814083 2.930009 4.558480 21 C 3.337920 3.720622 3.720792 3.337953 4.357386 22 H 4.413641 4.697910 4.698092 4.413673 5.417630 23 H 3.021780 3.824010 3.824179 3.021834 3.888054 6 7 8 9 10 6 H 0.000000 7 H 2.903687 0.000000 8 H 2.320745 1.769198 0.000000 9 C 3.394874 3.487214 3.845610 0.000000 10 H 4.301510 4.502586 4.929147 1.085346 0.000000 11 C 3.845627 2.991279 3.394834 1.406335 2.165395 12 H 4.929169 3.817063 4.301479 2.165378 2.496503 13 H 4.169044 2.583106 2.471436 3.390982 4.291601 14 H 2.471451 4.215336 4.168999 2.160500 2.508285 15 C 3.327475 3.818187 2.796462 3.014697 3.811036 16 H 4.341849 4.342220 3.503618 3.363722 4.015421 17 C 2.796557 4.216389 3.327294 2.667855 3.320503 18 H 3.503868 5.032647 4.341750 2.707345 3.008283 19 O 2.397702 4.558449 3.340057 3.783007 4.488031 20 O 3.340115 3.931513 2.397591 4.193899 5.095144 21 C 2.748680 4.357368 2.748648 4.566059 5.435998 22 H 3.747145 5.417608 3.747110 5.518591 6.315928 23 H 2.271485 3.888027 2.271549 4.807557 5.764061 11 12 13 14 15 11 C 0.000000 12 H 1.085350 0.000000 13 H 2.160477 2.508262 0.000000 14 H 3.390993 4.291607 4.857367 0.000000 15 C 2.668019 3.320635 2.537460 3.639140 0.000000 16 H 2.707421 3.008353 2.412480 4.425214 1.073413 17 C 3.014551 3.810882 3.639034 2.537380 1.400852 18 H 3.363617 4.015253 4.425096 2.412613 2.262945 19 O 4.193829 5.095066 4.459334 2.926941 2.293225 20 O 3.783143 4.488183 2.927142 4.459299 1.412371 21 C 4.566099 5.436050 4.109439 4.109274 2.308935 22 H 5.518638 6.315989 4.971780 4.971599 3.034418 23 H 4.807600 5.764125 4.232657 4.232451 2.998481 16 17 18 19 20 16 H 0.000000 17 C 2.263001 0.000000 18 H 2.833144 1.073428 0.000000 19 O 3.293266 1.412390 2.060096 0.000000 20 O 2.060109 2.293226 3.293206 2.330055 0.000000 21 C 3.230821 2.308942 3.230775 1.452365 1.452374 22 H 3.785798 3.034460 3.785736 2.076552 2.076541 23 H 3.958417 2.998452 3.958389 2.082846 2.082877 21 22 23 21 C 0.000000 22 H 1.098193 0.000000 23 H 1.097565 1.861086 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): 1.9000775 1.0977945 1.0231544 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 383.3645241156 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=911009. 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) = -0.543300207437E-02 A.U. after 18 cycles NFock= 17 Conv=0.44D-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=8.27D-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 -0.97185 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48980 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30819 -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 -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23449 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258253 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258249 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862207 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862207 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857449 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.201391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.201353 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857870 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870177 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870177 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993110 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823245 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823258 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 O 6.425854 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425825 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791311 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871856 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876210 Mulliken charges: 1 1 C -0.258253 2 C -0.080775 3 C -0.080828 4 C -0.258249 5 H 0.137793 6 H 0.142547 7 H 0.137793 8 H 0.142551 9 C -0.201391 10 H 0.142134 11 C -0.201353 12 H 0.142130 13 H 0.129823 14 H 0.129823 15 C 0.006890 16 H 0.176755 17 C 0.006924 18 H 0.176742 19 O -0.425854 20 O -0.425825 21 C 0.208689 22 H 0.128144 23 H 0.123790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.049048 3 C 0.048995 4 C 0.022095 9 C -0.059256 11 C -0.059223 15 C 0.183645 17 C 0.183666 19 O -0.425854 20 O -0.425825 21 C 0.460623 APT charges: 1 1 C -0.258253 2 C -0.080775 3 C -0.080828 4 C -0.258249 5 H 0.137793 6 H 0.142547 7 H 0.137793 8 H 0.142551 9 C -0.201391 10 H 0.142134 11 C -0.201353 12 H 0.142130 13 H 0.129823 14 H 0.129823 15 C 0.006890 16 H 0.176755 17 C 0.006924 18 H 0.176742 19 O -0.425854 20 O -0.425825 21 C 0.208689 22 H 0.128144 23 H 0.123790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022087 2 C 0.049048 3 C 0.048995 4 C 0.022095 9 C -0.059256 11 C -0.059223 15 C 0.183645 17 C 0.183666 19 O -0.425854 20 O -0.425825 21 C 0.460623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0683 Y= 0.0001 Z= 0.2343 Tot= 0.2441 N-N= 3.833645241156D+02 E-N=-6.904629192105D+02 KE=-3.754906716942D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.515 0.006 83.842 10.168 -0.001 46.265 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 -0.000004358 -0.000001198 0.000004494 2 6 -0.000008929 0.000015545 0.000004441 3 6 -0.000005313 -0.000005976 -0.000001885 4 6 -0.000003433 -0.000000453 0.000005153 5 1 0.000001486 -0.000000908 0.000000893 6 1 0.000000859 0.000001304 -0.000001155 7 1 0.000000160 0.000000675 -0.000000437 8 1 0.000001669 -0.000002863 0.000000111 9 6 0.000009261 -0.000004241 0.000004420 10 1 -0.000000367 -0.000000313 0.000000233 11 6 0.000003891 0.000002753 -0.000002220 12 1 -0.000000642 0.000001514 0.000001364 13 1 -0.000003896 0.000002823 0.000003091 14 1 0.000000118 0.000001070 -0.000001842 15 6 -0.000003749 -0.000009623 0.000003277 16 1 0.000002322 0.000001175 -0.000003688 17 6 0.000011421 -0.000001247 -0.000014787 18 1 0.000000326 -0.000001878 -0.000001316 19 8 0.000000781 -0.000001522 -0.000001505 20 8 -0.000000391 0.000002647 -0.000001606 21 6 -0.000000298 -0.000000759 0.000002847 22 1 0.000000359 -0.000000938 0.000000821 23 1 -0.000001277 0.000002417 -0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015545 RMS 0.000004217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 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 -0.723133 -0.770530 1.454733 2 6 0 -1.097016 -1.351089 0.114012 3 6 0 -1.097175 1.351099 0.113958 4 6 0 -0.723139 0.770680 1.454674 5 1 0 -1.443619 -1.142935 2.211748 6 1 0 0.268011 -1.159768 1.764518 7 1 0 -1.443509 1.143146 2.211769 8 1 0 0.268043 1.159967 1.764289 9 6 0 -2.045179 -0.697542 -0.685675 10 1 0 -2.645565 -1.251033 -1.400787 11 6 0 -2.045224 0.697407 -0.685712 12 1 0 -2.645631 1.250790 -1.400897 13 1 0 -0.953974 2.427792 0.026213 14 1 0 -0.953821 -2.427806 0.026448 15 6 0 0.595041 0.707620 -0.966810 16 1 0 0.364366 1.409851 -1.747450 17 6 0 0.594925 -0.707599 -0.966716 18 1 0 0.364367 -1.409780 -1.747460 19 8 0 1.677523 -1.164692 -0.179836 20 8 0 1.677603 1.164669 -0.179892 21 6 0 2.340902 -0.000027 0.377830 22 1 0 3.382804 -0.000056 0.030581 23 1 0 2.198907 -0.000018 1.466245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508102 0.000000 3 C 2.537498 2.702188 0.000000 4 C 1.541210 2.537531 1.508081 0.000000 5 H 1.109440 2.136342 3.277339 2.180407 0.000000 6 H 1.108981 2.150366 3.300384 2.192034 1.769174 7 H 2.180413 3.277476 2.136352 1.109439 2.286081 8 H 2.192048 3.300334 2.150336 1.108985 2.904025 9 C 2.516840 1.402011 2.394798 2.912827 2.992542 10 H 3.475719 2.168554 3.385714 3.992080 3.808775 11 C 2.912778 2.394784 1.401993 2.516850 3.484833 12 H 3.992037 3.385695 2.168540 3.475740 4.497328 13 H 3.510445 3.782606 1.089713 2.199956 4.215021 14 H 2.199950 1.089721 3.782636 3.510464 2.581924 15 C 3.128319 2.875676 2.108488 2.757746 4.205225 16 H 4.023766 3.636408 2.367361 3.441629 5.045867 17 C 2.757654 2.108249 2.875639 3.128216 3.801028 18 H 3.441706 2.367311 3.636405 4.023772 4.360659 19 O 2.930927 2.796276 3.756924 3.490053 3.932134 20 O 3.490061 3.756851 2.796516 2.930972 4.559276 21 C 3.337920 3.703276 3.703451 3.337953 4.357992 22 H 4.413679 4.679855 4.680042 4.413711 5.418304 23 H 3.021943 3.810124 3.810297 3.021996 3.889734 6 7 8 9 10 6 H 0.000000 7 H 2.903919 0.000000 8 H 2.319736 1.769161 0.000000 9 C 3.401169 3.485014 3.847553 0.000000 10 H 4.303070 4.497509 4.931505 1.085449 0.000000 11 C 3.847569 2.992681 3.401128 1.394949 2.160592 12 H 4.931527 3.808942 4.303039 2.160575 2.501823 13 H 4.169597 2.581978 2.474189 3.386034 4.293200 14 H 2.474203 4.215106 4.169551 2.166101 2.506749 15 C 3.324792 3.801148 2.787552 3.004044 3.811323 16 H 4.352717 4.360614 3.521936 3.372592 4.032389 17 C 2.787646 4.205144 3.324612 2.655039 3.314289 18 H 3.522183 5.045923 4.352615 2.727743 3.033987 19 O 2.401512 4.559247 3.342200 3.785844 4.493025 20 O 3.342258 3.932155 2.401400 4.193179 5.100587 21 C 2.750415 4.357975 2.750383 4.566758 5.439977 22 H 3.748787 5.418282 3.748751 5.519286 6.320996 23 H 2.272080 3.889707 2.272143 4.809321 5.766613 11 12 13 14 15 11 C 0.000000 12 H 1.085454 0.000000 13 H 2.166079 2.506727 0.000000 14 H 3.386043 4.293204 4.855598 0.000000 15 C 2.655206 3.314426 2.518836 3.635441 0.000000 16 H 2.727817 3.034053 2.433127 4.428537 1.075052 17 C 3.003896 3.811168 3.635337 2.518749 1.415219 18 H 3.372489 4.032224 4.428420 2.433258 2.268482 19 O 4.193111 5.100511 4.457935 2.926086 2.301446 20 O 3.785978 4.493175 2.926287 4.457897 1.414240 21 C 4.566798 5.440030 4.107816 4.107649 2.314488 22 H 5.519332 6.321058 4.970122 4.969940 3.044211 23 H 4.809364 5.766678 4.231857 4.231651 2.998816 16 17 18 19 20 16 H 0.000000 17 C 2.268545 0.000000 18 H 2.819631 1.075070 0.000000 19 O 3.287867 1.414261 2.059585 0.000000 20 O 2.059599 2.301450 3.287803 2.329361 0.000000 21 C 3.226650 2.314498 3.226600 1.451726 1.451736 22 H 3.776269 3.044256 3.776204 2.075726 2.075715 23 H 3.959939 2.998789 3.959908 2.082761 2.082792 21 22 23 21 C 0.000000 22 H 1.098244 0.000000 23 H 1.097639 1.860845 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): 1.9037782 1.1009372 1.0258310 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 383.5217667999 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.036841 0.000002 0.036623 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=911009. 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) = -0.669658594575E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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=1.69D-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 -0.000564752 -0.000125549 0.000752671 2 6 0.015030064 0.002760622 -0.005187012 3 6 0.015030752 -0.002748614 -0.005191039 4 6 -0.000563739 0.000124015 0.000753496 5 1 -0.000127130 -0.000050106 -0.000122886 6 1 -0.000058554 0.000040891 0.000221524 7 1 -0.000128431 0.000049838 -0.000124094 8 1 -0.000057692 -0.000042439 0.000222793 9 6 -0.002437782 0.005233875 -0.002766213 10 1 -0.000576839 -0.000175923 0.000663410 11 6 -0.002442634 -0.005235364 -0.002772288 12 1 -0.000577182 0.000177144 0.000664500 13 1 -0.000071006 -0.000068229 -0.000026794 14 1 -0.000067006 0.000072259 -0.000031727 15 6 -0.011893594 0.007584772 0.008267552 16 1 0.001245862 -0.000755098 -0.000862401 17 6 -0.011880479 -0.007597703 0.008251030 18 1 0.001243860 0.000754391 -0.000859644 19 8 -0.000105357 0.000429511 -0.000653118 20 8 -0.000107948 -0.000428889 -0.000653926 21 6 -0.000799281 -0.000000925 -0.000463608 22 1 -0.000077197 -0.000000912 -0.000053707 23 1 -0.000013938 0.000002433 -0.000028518 ------------------------------------------------------------------- Cartesian Forces: Max 0.015030752 RMS 0.004080056 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 = 0.000014996 at pt 45 Maximum DWI gradient std dev = 0.024178551 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 0.25772 # 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 -0.723809 -0.770668 1.455616 2 6 0 -1.080179 -1.347914 0.108041 3 6 0 -1.080337 1.347936 0.107983 4 6 0 -0.723814 0.770816 1.455557 5 1 0 -1.445279 -1.143646 2.210319 6 1 0 0.267415 -1.159141 1.767551 7 1 0 -1.445184 1.143852 2.210326 8 1 0 0.267448 1.159326 1.767336 9 6 0 -2.047845 -0.691718 -0.688699 10 1 0 -2.653839 -1.253844 -1.392132 11 6 0 -2.047894 0.691585 -0.688740 12 1 0 -2.653916 1.253611 -1.392233 13 1 0 -0.955188 2.427452 0.026049 14 1 0 -0.954987 -2.427439 0.026236 15 6 0 0.581699 0.715827 -0.957305 16 1 0 0.380584 1.401944 -1.761685 17 6 0 0.581601 -0.715819 -0.957229 18 1 0 0.380566 -1.401897 -1.761677 19 8 0 1.677496 -1.164346 -0.180374 20 8 0 1.677572 1.164321 -0.180431 21 6 0 2.339996 -0.000027 0.377294 22 1 0 3.381866 -0.000065 0.029838 23 1 0 2.198757 0.000004 1.465883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508698 0.000000 3 C 2.536082 2.695850 0.000000 4 C 1.541484 2.536101 1.508685 0.000000 5 H 1.108697 2.143502 3.280393 2.180675 0.000000 6 H 1.109387 2.146070 3.294850 2.191942 1.769069 7 H 2.180679 3.280508 2.143504 1.108696 2.287498 8 H 2.191948 3.294785 2.146054 1.109391 2.904022 9 C 2.521387 1.414838 2.393943 2.913742 2.995268 10 H 3.473923 2.176183 3.390503 3.991688 3.801370 11 C 2.913700 2.393927 1.414825 2.521402 3.483642 12 H 3.991649 3.390487 2.176166 3.473944 4.492886 13 H 3.510722 3.778323 1.089830 2.200333 4.214731 14 H 2.200332 1.089835 3.778340 3.510731 2.580452 15 C 3.120290 2.855841 2.072864 2.743955 4.195250 16 H 4.036206 3.631999 2.373366 3.459576 5.058718 17 C 2.743889 2.072645 2.855836 3.120212 3.784791 18 H 3.459634 2.373296 3.632004 4.036203 4.379174 19 O 2.932185 2.778786 3.741704 3.491047 3.932883 20 O 3.491055 3.741621 2.779021 2.932228 4.560109 21 C 3.338198 3.686040 3.686219 3.338231 4.358458 22 H 4.413983 4.661830 4.662024 4.414017 5.418820 23 H 3.022488 3.796319 3.796481 3.022529 3.891159 6 7 8 9 10 6 H 0.000000 7 H 2.903933 0.000000 8 H 2.318467 1.769064 0.000000 9 C 3.407650 3.483800 3.849552 0.000000 10 H 4.304217 4.493050 4.933512 1.085372 0.000000 11 C 3.849572 2.995395 3.407623 1.383303 2.155603 12 H 4.933536 3.801515 4.304200 2.155594 2.507454 13 H 4.170280 2.580463 2.476905 3.381417 4.295182 14 H 2.476898 4.214815 4.170210 2.172142 2.505033 15 C 3.322517 3.784884 2.778329 2.994635 3.812793 16 H 4.362049 4.379146 3.539160 3.381122 4.049383 17 C 2.778430 4.195192 3.322365 2.643232 3.308578 18 H 3.539376 5.058756 4.361948 2.748239 3.060408 19 O 2.404738 4.560083 3.343838 3.789451 4.498537 20 O 3.343898 3.932905 2.404635 4.193084 5.106551 21 C 2.751718 4.358446 2.751685 4.568142 5.444383 22 H 3.750055 5.418808 3.750024 5.520548 6.326429 23 H 2.272598 3.891130 2.272632 4.811895 5.769581 11 12 13 14 15 11 C 0.000000 12 H 1.085375 0.000000 13 H 2.172133 2.505016 0.000000 14 H 3.381411 4.295176 4.854890 0.000000 15 C 2.643383 3.308713 2.501732 3.634402 0.000000 16 H 2.748332 3.060505 2.456002 4.432221 1.076211 17 C 2.994514 3.812670 3.634378 2.501589 1.431646 18 H 3.381017 4.049234 4.432168 2.456027 2.274253 19 O 4.193023 5.106491 4.458099 2.927124 2.310724 20 O 3.789585 4.498692 2.927381 4.458006 1.416198 21 C 4.568186 5.444446 4.107829 4.107612 2.320605 22 H 5.520600 6.326505 4.970200 4.969955 3.054159 23 H 4.811935 5.769644 4.232374 4.232158 2.999853 16 17 18 19 20 16 H 0.000000 17 C 2.274308 0.000000 18 H 2.803841 1.076223 0.000000 19 O 3.281519 1.416215 2.058878 0.000000 20 O 2.058885 2.310734 3.281469 2.328667 0.000000 21 C 3.221808 2.320616 3.221770 1.451047 1.451058 22 H 3.766016 3.054192 3.765961 2.074757 2.074759 23 H 3.960856 2.999844 3.960844 2.082687 2.082695 21 22 23 21 C 0.000000 22 H 1.098280 0.000000 23 H 1.097714 1.860637 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): 1.9066771 1.1037108 1.0281194 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 383.6415143136 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= 0.000089 0.000000 -0.000108 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=911009. 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) = -0.106353760349E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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=9.38D-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 -0.001106483 -0.000215146 0.001514882 2 6 0.029911349 0.005840203 -0.011160876 3 6 0.029909505 -0.005831815 -0.011159865 4 6 -0.001106653 0.000214105 0.001514513 5 1 -0.000276655 -0.000129153 -0.000271160 6 1 -0.000105720 0.000108115 0.000497290 7 1 -0.000277192 0.000128863 -0.000271500 8 1 -0.000105785 -0.000108462 0.000497795 9 6 -0.004406079 0.008982821 -0.005141870 10 1 -0.001232270 -0.000415366 0.001371965 11 6 -0.004406782 -0.008980389 -0.005142530 12 1 -0.001232841 0.000415601 0.001372293 13 1 -0.000151234 -0.000120995 -0.000048918 14 1 -0.000149754 0.000121519 -0.000050280 15 6 -0.023916379 0.014281002 0.016990635 16 1 0.002387936 -0.001394250 -0.001835928 17 6 -0.023907820 -0.014288217 0.016983901 18 1 0.002387301 0.001392660 -0.001835473 19 8 -0.000162912 0.000855355 -0.001315744 20 8 -0.000167767 -0.000857383 -0.001317717 21 6 -0.001710780 0.000000551 -0.001016109 22 1 -0.000152538 -0.000000188 -0.000120575 23 1 -0.000020449 0.000000568 -0.000054728 ------------------------------------------------------------------- Cartesian Forces: Max 0.029911349 RMS 0.008106723 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 = 0.000015062 at pt 13 Maximum DWI gradient std dev = 0.011050188 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.51538 # 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 -0.724426 -0.770777 1.456441 2 6 0 -1.063260 -1.344602 0.101639 3 6 0 -1.063419 1.344629 0.101582 4 6 0 -0.724431 0.770924 1.456381 5 1 0 -1.447239 -1.144597 2.208340 6 1 0 0.266699 -1.158381 1.771008 7 1 0 -1.447146 1.144802 2.208346 8 1 0 0.266732 1.158564 1.770795 9 6 0 -2.050276 -0.686819 -0.691551 10 1 0 -2.662419 -1.256875 -1.382868 11 6 0 -2.050324 0.686687 -0.691592 12 1 0 -2.662500 1.256643 -1.382968 13 1 0 -0.956111 2.426847 0.025747 14 1 0 -0.955903 -2.426831 0.025927 15 6 0 0.568195 0.723752 -0.947581 16 1 0 0.396075 1.393139 -1.774581 17 6 0 0.568101 -0.723747 -0.947508 18 1 0 0.396053 -1.393100 -1.774568 19 8 0 1.677421 -1.163978 -0.180929 20 8 0 1.677495 1.163952 -0.180987 21 6 0 2.339003 -0.000027 0.376706 22 1 0 3.380826 -0.000066 0.028975 23 1 0 2.198638 0.000006 1.465505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509825 0.000000 3 C 2.534857 2.689231 0.000000 4 C 1.541701 2.534874 1.509812 0.000000 5 H 1.107950 2.150729 3.283595 2.181081 0.000000 6 H 1.109738 2.142490 3.289568 2.191700 1.768907 7 H 2.181084 3.283705 2.150728 1.107950 2.289399 8 H 2.191705 3.289499 2.142474 1.109742 2.904082 9 C 2.525628 1.426895 2.393685 2.914874 2.997096 10 H 3.471856 2.183751 3.395322 3.991128 3.792895 11 C 2.914833 2.393668 1.426883 2.525644 3.482373 12 H 3.991091 3.395306 2.183733 3.471878 4.487796 13 H 3.510750 3.773734 1.090166 2.200561 4.214277 14 H 2.200560 1.090172 3.773750 3.510757 2.578461 15 C 3.111881 2.835594 2.036760 2.729861 4.184798 16 H 4.046920 3.625615 2.377491 3.475889 5.069672 17 C 2.729800 2.036543 2.835599 3.111810 3.768035 18 H 3.475943 2.377414 3.625625 4.046915 4.395798 19 O 2.933335 2.761123 3.726274 3.491923 3.933507 20 O 3.491930 3.726186 2.761358 2.933376 4.560948 21 C 3.338335 3.668642 3.668823 3.338367 4.358962 22 H 4.414153 4.643593 4.643789 4.414187 5.419390 23 H 3.022994 3.782603 3.782765 3.023034 3.892858 6 7 8 9 10 6 H 0.000000 7 H 2.903995 0.000000 8 H 2.316946 1.768904 0.000000 9 C 3.413933 3.482528 3.851897 0.000000 10 H 4.305388 4.487957 4.935572 1.085174 0.000000 11 C 3.851918 2.997221 3.413908 1.373506 2.151733 12 H 4.935597 3.793037 4.305374 2.151725 2.513518 13 H 4.170739 2.578468 2.479734 3.377370 4.297149 14 H 2.479723 4.214360 4.170667 2.177169 2.503137 15 C 3.320248 3.768124 2.769388 2.985239 3.814344 16 H 4.370148 4.395776 3.555482 3.388778 4.065759 17 C 2.769490 4.184747 3.320104 2.631117 3.303032 18 H 3.555690 5.069708 4.370048 2.767000 3.086461 19 O 2.408365 4.560923 3.345665 3.792642 4.504164 20 O 3.345723 3.933530 2.408264 4.193126 5.112707 21 C 2.753235 4.358952 2.753202 4.569313 5.448852 22 H 3.751554 5.419381 3.751525 5.521562 6.331957 23 H 2.273232 3.892829 2.273262 4.814342 5.772595 11 12 13 14 15 11 C 0.000000 12 H 1.085177 0.000000 13 H 2.177162 2.503122 0.000000 14 H 3.377363 4.297142 4.853678 0.000000 15 C 2.631263 3.303168 2.484232 3.632735 0.000000 16 H 2.767094 3.086563 2.477527 4.434168 1.077791 17 C 2.985124 3.814230 3.632724 2.484081 1.447499 18 H 3.388675 4.065616 4.434126 2.477533 2.279167 19 O 4.193068 5.112652 4.457827 2.927795 2.319840 20 O 3.792774 4.504321 2.928058 4.457726 1.418446 21 C 4.569358 5.448917 4.107391 4.107168 2.326661 22 H 5.521615 6.332036 4.969802 4.969549 3.064060 23 H 4.814383 5.772659 4.232600 4.232382 3.000856 16 17 18 19 20 16 H 0.000000 17 C 2.279221 0.000000 18 H 2.786239 1.077805 0.000000 19 O 3.274205 1.418463 2.057689 0.000000 20 O 2.057694 2.319853 3.274158 2.327930 0.000000 21 C 3.216196 2.326673 3.216160 1.450321 1.450332 22 H 3.755339 3.064091 3.755286 2.073726 2.073730 23 H 3.960835 3.000850 3.960825 2.082612 2.082618 21 22 23 21 C 0.000000 22 H 1.098322 0.000000 23 H 1.097809 1.860426 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): 1.9097639 1.1066137 1.0304304 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 383.7772255685 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= 0.000062 0.000000 -0.000071 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=911009. 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) = -0.168354259131E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=5.12D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=7.89D-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 -0.001362155 -0.000226047 0.001901020 2 6 0.040966912 0.008427776 -0.016339906 3 6 0.040965105 -0.008419963 -0.016337634 4 6 -0.001362634 0.000225132 0.001901203 5 1 -0.000444103 -0.000225375 -0.000488431 6 1 -0.000163177 0.000170805 0.000772395 7 1 -0.000444555 0.000225043 -0.000488534 8 1 -0.000163220 -0.000170994 0.000772859 9 6 -0.005335705 0.010200834 -0.006523488 10 1 -0.001748282 -0.000625351 0.001982180 11 6 -0.005336090 -0.010198409 -0.006523465 12 1 -0.001748872 0.000625567 0.001982358 13 1 -0.000136426 -0.000188275 -0.000090348 14 1 -0.000135614 0.000188866 -0.000091152 15 6 -0.033041020 0.018543152 0.023826998 16 1 0.003060035 -0.001983613 -0.002306974 17 6 -0.033033027 -0.018550079 0.023821808 18 1 0.003059498 0.001982328 -0.002305906 19 8 -0.000386136 0.001219372 -0.001841874 20 8 -0.000391830 -0.001221772 -0.001843912 21 6 -0.002570244 0.000000697 -0.001512854 22 1 -0.000223425 -0.000000047 -0.000187018 23 1 -0.000025037 0.000000353 -0.000079325 ------------------------------------------------------------------- Cartesian Forces: Max 0.040966912 RMS 0.011081334 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 = 0.000017974 at pt 19 Maximum DWI gradient std dev = 0.006534790 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 0.77305 # 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 -0.724947 -0.770853 1.457169 2 6 0 -1.046295 -1.341030 0.094682 3 6 0 -1.046454 1.341059 0.094626 4 6 0 -0.724952 0.771000 1.457110 5 1 0 -1.449640 -1.145831 2.205573 6 1 0 0.265820 -1.157516 1.775044 7 1 0 -1.449550 1.146035 2.205579 8 1 0 0.265853 1.157698 1.774834 9 6 0 -2.052336 -0.682917 -0.694139 10 1 0 -2.671218 -1.260136 -1.372932 11 6 0 -2.052385 0.682786 -0.694180 12 1 0 -2.671302 1.259905 -1.373031 13 1 0 -0.956471 2.425908 0.025197 14 1 0 -0.956261 -2.425889 0.025374 15 6 0 0.554477 0.731177 -0.937565 16 1 0 0.410430 1.383536 -1.785780 17 6 0 0.554386 -0.731174 -0.937494 18 1 0 0.410406 -1.383503 -1.785762 19 8 0 1.677259 -1.163589 -0.181508 20 8 0 1.677332 1.163563 -0.181566 21 6 0 2.337888 -0.000026 0.376056 22 1 0 3.379670 -0.000066 0.028000 23 1 0 2.198513 0.000008 1.465095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511535 0.000000 3 C 2.533785 2.682089 0.000000 4 C 1.541854 2.533800 1.511520 0.000000 5 H 1.107203 2.157927 3.286835 2.181654 0.000000 6 H 1.110032 2.139846 3.284623 2.191321 1.768699 7 H 2.181657 3.286942 2.157925 1.107203 2.291866 8 H 2.191325 3.284552 2.139829 1.110035 2.904255 9 C 2.529392 1.437870 2.393831 2.916109 2.997643 10 H 3.469415 2.191075 3.399971 3.990314 3.782991 11 C 2.916070 2.393815 1.437858 2.529408 3.480763 12 H 3.990277 3.399955 2.191058 3.469438 4.481789 13 H 3.510475 3.768649 1.090786 2.200613 4.213618 14 H 2.200611 1.090793 3.768664 3.510481 2.575896 15 C 3.102865 2.814613 2.000089 2.715325 4.173603 16 H 4.055514 3.616828 2.379127 3.490076 5.078234 17 C 2.715267 1.999872 2.814625 3.102799 3.750591 18 H 3.490124 2.379044 3.616841 4.055507 4.409877 19 O 2.934297 2.743267 3.710543 3.492610 3.933951 20 O 3.492616 3.710451 2.743501 2.934337 4.561764 21 C 3.338253 3.651049 3.651231 3.338286 4.359515 22 H 4.414127 4.625126 4.625325 4.414161 5.420040 23 H 3.023394 3.768978 3.769140 3.023433 3.894904 6 7 8 9 10 6 H 0.000000 7 H 2.904169 0.000000 8 H 2.315214 1.768695 0.000000 9 C 3.419935 3.480916 3.854567 0.000000 10 H 4.306562 4.481949 4.937685 1.084877 0.000000 11 C 3.854588 2.997767 3.419912 1.365703 2.149094 12 H 4.937711 3.783133 4.306551 2.149086 2.520041 13 H 4.170958 2.575901 2.482673 3.373893 4.299074 14 H 2.482659 4.213700 4.170883 2.181062 2.501063 15 C 3.317941 3.750677 2.760857 2.975633 3.815754 16 H 4.376908 4.409861 3.570697 3.395162 4.081176 17 C 2.760960 4.173557 3.317802 2.618501 3.297564 18 H 3.570898 5.078266 4.376807 2.783444 3.111600 19 O 2.412528 4.561741 3.347793 3.795223 4.509775 20 O 3.347850 3.933975 2.412428 4.193166 5.118941 21 C 2.755071 4.359506 2.755038 4.570090 5.453254 22 H 3.753387 5.420033 3.753359 5.522179 6.337478 23 H 2.274035 3.894876 2.274063 4.816472 5.775521 11 12 13 14 15 11 C 0.000000 12 H 1.084880 0.000000 13 H 2.181055 2.501049 0.000000 14 H 3.373886 4.299067 4.851797 0.000000 15 C 2.618645 3.297701 2.466168 3.629965 0.000000 16 H 2.783540 3.111706 2.496917 4.433942 1.079718 17 C 2.975523 3.815645 3.629962 2.466014 1.462351 18 H 3.395061 4.081038 4.433907 2.496910 2.282994 19 O 4.193111 5.118890 4.456877 2.927735 2.328605 20 O 3.795353 4.509932 2.928000 4.456770 1.421020 21 C 4.570135 5.453321 4.106222 4.105996 2.332555 22 H 5.522232 6.337560 4.968649 4.968392 3.073881 23 H 4.816512 5.775587 4.232284 4.232065 3.001706 16 17 18 19 20 16 H 0.000000 17 C 2.283049 0.000000 18 H 2.767039 1.079732 0.000000 19 O 3.265945 1.421036 2.055945 0.000000 20 O 2.055951 2.328619 3.265898 2.327152 0.000000 21 C 3.209809 2.332567 3.209774 1.449547 1.449558 22 H 3.744401 3.073911 3.744350 2.072651 2.072656 23 H 3.959745 3.001702 3.959735 2.082538 2.082543 21 22 23 21 C 0.000000 22 H 1.098386 0.000000 23 H 1.097921 1.860208 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): 1.9132316 1.1097324 1.0328389 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 383.9390099066 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.245700220294E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=4.39D-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 -0.001311708 -0.000174872 0.001891386 2 6 0.047976438 0.010496809 -0.020497232 3 6 0.047976055 -0.010489608 -0.020494791 4 6 -0.001312411 0.000174063 0.001892218 5 1 -0.000627843 -0.000326652 -0.000765681 6 1 -0.000233078 0.000215589 0.001035637 7 1 -0.000628267 0.000326272 -0.000765632 8 1 -0.000233094 -0.000215719 0.001036121 9 6 -0.005237699 0.009502778 -0.006918989 10 1 -0.002086681 -0.000784227 0.002464057 11 6 -0.005238253 -0.009500424 -0.006918805 12 1 -0.002087253 0.000784435 0.002464189 13 1 -0.000008583 -0.000290842 -0.000164817 14 1 -0.000008182 0.000291335 -0.000165337 15 6 -0.039079917 0.020272496 0.028634188 16 1 0.003256504 -0.002449863 -0.002312310 17 6 -0.039070978 -0.020278570 0.028629646 18 1 0.003255835 0.002448478 -0.002311029 19 8 -0.000813591 0.001496374 -0.002226268 20 8 -0.000819801 -0.001498983 -0.002228220 21 6 -0.003347294 0.000000843 -0.001932680 22 1 -0.000287986 0.000000031 -0.000244430 23 1 -0.000032213 0.000000257 -0.000101223 ------------------------------------------------------------------- Cartesian Forces: Max 0.047976438 RMS 0.012978673 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 = 0.000015279 at pt 45 Maximum DWI gradient std dev = 0.004540843 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.03070 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725355 -0.770898 1.457763 2 6 0 -1.029324 -1.337209 0.087216 3 6 0 -1.029483 1.337241 0.087161 4 6 0 -0.725361 0.771045 1.457704 5 1 0 -1.452546 -1.147332 2.201911 6 1 0 0.264737 -1.156604 1.779678 7 1 0 -1.452457 1.147534 2.201917 8 1 0 0.264770 1.156785 1.779470 9 6 0 -2.054007 -0.679882 -0.696454 10 1 0 -2.680126 -1.263589 -1.362334 11 6 0 -2.054056 0.679753 -0.696495 12 1 0 -2.680211 1.263359 -1.362433 13 1 0 -0.956106 2.424603 0.024347 14 1 0 -0.955895 -2.424582 0.024522 15 6 0 0.540604 0.738061 -0.927278 16 1 0 0.423312 1.373305 -1.795083 17 6 0 0.540516 -0.738060 -0.927209 18 1 0 0.423285 -1.373277 -1.795059 19 8 0 1.676985 -1.163183 -0.182106 20 8 0 1.677056 1.163156 -0.182165 21 6 0 2.336642 -0.000026 0.375346 22 1 0 3.378390 -0.000065 0.026919 23 1 0 2.198364 0.000009 1.464649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513771 0.000000 3 C 2.532843 2.674450 0.000000 4 C 1.541944 2.532857 1.513756 0.000000 5 H 1.106465 2.164972 3.290023 2.182387 0.000000 6 H 1.110261 2.138139 3.280073 2.190843 1.768453 7 H 2.182390 3.290129 2.164969 1.106465 2.294866 8 H 2.190846 3.280002 2.138122 1.110265 2.904580 9 C 2.532638 1.447824 2.394262 2.917343 2.996796 10 H 3.466529 2.198127 3.404405 3.989167 3.771514 11 C 2.917304 2.394246 1.447811 2.532655 3.478622 12 H 3.989132 3.404389 2.198109 3.466553 4.474723 13 H 3.509866 3.763050 1.091644 2.200457 4.212714 14 H 2.200454 1.091652 3.763064 3.509870 2.572752 15 C 3.093224 2.792959 1.962976 2.700351 4.161632 16 H 4.061780 3.605563 2.377973 3.501827 5.084134 17 C 2.700296 1.962762 2.792976 3.093163 3.732451 18 H 3.501869 2.377884 3.605578 4.061770 4.421036 19 O 2.935012 2.725239 3.694535 3.493062 3.934178 20 O 3.493066 3.694440 2.725472 2.935052 4.562519 21 C 3.337919 3.633291 3.633474 3.337951 4.360114 22 H 4.413867 4.606466 4.606665 4.413902 5.420770 23 H 3.023653 3.755454 3.755617 3.023692 3.897318 6 7 8 9 10 6 H 0.000000 7 H 2.904495 0.000000 8 H 2.313389 1.768450 0.000000 9 C 3.425649 3.478774 3.857496 0.000000 10 H 4.307656 4.474882 4.939793 1.084497 0.000000 11 C 3.857517 2.996921 3.425627 1.359635 2.147529 12 H 4.939818 3.771656 4.307648 2.147521 2.526947 13 H 4.170934 2.572758 2.485630 3.370871 4.300917 14 H 2.485615 4.212794 4.170858 2.183949 2.498850 15 C 3.315641 3.732536 2.752799 2.965780 3.816933 16 H 4.382294 4.421028 3.584612 3.399952 4.095339 17 C 2.752902 4.161591 3.315507 2.605414 3.292119 18 H 3.584805 5.084163 4.382191 2.797267 3.135353 19 O 2.417248 4.562498 3.350282 3.797162 4.515244 20 O 3.350338 3.934202 2.417149 4.193104 5.125127 21 C 2.757284 4.360107 2.757251 4.570423 5.457480 22 H 3.755607 5.420764 3.755579 5.522351 6.342880 23 H 2.275063 3.897290 2.275089 4.818223 5.778250 11 12 13 14 15 11 C 0.000000 12 H 1.084500 0.000000 13 H 2.183944 2.498837 0.000000 14 H 3.370863 4.300909 4.849185 0.000000 15 C 2.605556 3.292256 2.447479 3.625982 0.000000 16 H 2.797367 3.135463 2.513632 4.431380 1.081839 17 C 2.965675 3.816829 3.625986 2.447324 1.476121 18 H 3.399852 4.095205 4.431349 2.513614 2.285729 19 O 4.193051 5.125079 4.455110 2.926753 2.336958 20 O 3.797290 4.515402 2.927019 4.454999 1.423876 21 C 4.570468 5.457549 4.104171 4.103944 2.338238 22 H 5.522405 6.342964 4.966577 4.966318 3.083562 23 H 4.818264 5.778316 4.231289 4.231070 3.002366 16 17 18 19 20 16 H 0.000000 17 C 2.285783 0.000000 18 H 2.746583 1.081854 0.000000 19 O 3.256864 1.423892 2.053660 0.000000 20 O 2.053665 2.336972 3.256818 2.326339 0.000000 21 C 3.202754 2.338250 3.202719 1.448735 1.448746 22 H 3.733406 3.083589 3.733358 2.071549 2.071554 23 H 3.957600 3.002363 3.957589 2.082463 2.082467 21 22 23 21 C 0.000000 22 H 1.098472 0.000000 23 H 1.098045 1.859981 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): 1.9171430 1.1130889 1.0353658 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 384.1304095414 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.332368278304E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.001066490 -0.000096114 0.001582712 2 6 0.052002754 0.012081771 -0.023658805 3 6 0.052004644 -0.012075573 -0.023656986 4 6 -0.001067348 0.000095377 0.001584128 5 1 -0.000815590 -0.000418900 -0.001071169 6 1 -0.000311140 0.000237479 0.001273733 7 1 -0.000816024 0.000418477 -0.001071023 8 1 -0.000311133 -0.000237580 0.001274275 9 6 -0.004501790 0.007974627 -0.006684896 10 1 -0.002280163 -0.000896085 0.002837996 11 6 -0.004502571 -0.007972275 -0.006684675 12 1 -0.002280719 0.000896299 0.002838114 13 1 0.000195084 -0.000405267 -0.000261194 14 1 0.000195174 0.000405672 -0.000261521 15 6 -0.042723052 0.020306305 0.031854245 16 1 0.003110795 -0.002771456 -0.002035307 17 6 -0.042712416 -0.020311271 0.031849667 18 1 0.003110013 0.002769947 -0.002033947 19 8 -0.001398644 0.001693974 -0.002494501 20 8 -0.001405226 -0.001696692 -0.002496277 21 6 -0.004037373 0.000001004 -0.002272373 22 1 -0.000345567 0.000000088 -0.000292059 23 1 -0.000043218 0.000000197 -0.000120136 ------------------------------------------------------------------- Cartesian Forces: Max 0.052004644 RMS 0.014096411 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 = 0.000010987 at pt 45 Maximum DWI gradient std dev = 0.003258439 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.28836 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725645 -0.770915 1.458191 2 6 0 -1.012376 -1.333167 0.079305 3 6 0 -1.012534 1.333201 0.079250 4 6 0 -0.725651 0.771061 1.458132 5 1 0 -1.455995 -1.149069 2.197286 6 1 0 0.263412 -1.155703 1.784899 7 1 0 -1.455908 1.149269 2.197292 8 1 0 0.263445 1.155884 1.784693 9 6 0 -2.055287 -0.677560 -0.698502 10 1 0 -2.689049 -1.267195 -1.351075 11 6 0 -2.055336 0.677431 -0.698543 12 1 0 -2.689137 1.266966 -1.351173 13 1 0 -0.954910 2.422933 0.023156 14 1 0 -0.954699 -2.422911 0.023331 15 6 0 0.526644 0.744397 -0.916747 16 1 0 0.434485 1.362638 -1.802449 17 6 0 0.526561 -0.744397 -0.916679 18 1 0 0.434455 -1.362616 -1.802420 19 8 0 1.676573 -1.162761 -0.182724 20 8 0 1.676642 1.162733 -0.182783 21 6 0 2.335260 -0.000026 0.374579 22 1 0 3.376977 -0.000065 0.025734 23 1 0 2.198173 0.000009 1.464162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516466 0.000000 3 C 2.532012 2.666368 0.000000 4 C 1.541976 2.532026 1.516449 0.000000 5 H 1.105745 2.171758 3.293083 2.183266 0.000000 6 H 1.110421 2.137330 3.275961 2.190306 1.768182 7 H 2.183268 3.293187 2.171753 1.105746 2.298338 8 H 2.190310 3.275889 2.137312 1.110424 2.905084 9 C 2.535348 1.456869 2.394868 2.918477 2.994504 10 H 3.463123 2.204897 3.408605 3.987614 3.758356 11 C 2.918439 2.394853 1.456857 2.535365 3.475793 12 H 3.987579 3.408590 2.204880 3.463148 4.466478 13 H 3.508924 3.756959 1.092696 2.200090 4.211546 14 H 2.200086 1.092704 3.756973 3.508928 2.569056 15 C 3.082974 2.770736 1.925557 2.684959 4.148888 16 H 4.065676 3.591903 2.373926 3.511021 5.087284 17 C 2.684907 1.925347 2.770758 3.082917 3.713632 18 H 3.511057 2.373831 3.591919 4.065664 4.429113 19 O 2.935437 2.707054 3.678281 3.493244 3.934159 20 O 3.493247 3.678183 2.707284 2.935476 4.563175 21 C 3.337307 3.615400 3.615582 3.337340 4.360753 22 H 4.413348 4.587641 4.587839 4.413383 5.421573 23 H 3.023751 3.742033 3.742194 3.023789 3.900102 6 7 8 9 10 6 H 0.000000 7 H 2.905000 0.000000 8 H 2.311587 1.768179 0.000000 9 C 3.431074 3.475944 3.860609 0.000000 10 H 4.308572 4.466637 4.941819 1.084054 0.000000 11 C 3.860630 2.994629 3.431053 1.354992 2.146849 12 H 4.941844 3.758499 4.308566 2.146841 2.534161 13 H 4.170693 2.569063 2.488537 3.368186 4.302649 14 H 2.488521 4.211625 4.170617 2.185998 2.496526 15 C 3.313391 3.713714 2.745246 2.955666 3.817830 16 H 4.386385 4.429113 3.597165 3.402951 4.108068 17 C 2.745349 4.148851 3.313263 2.591912 3.286664 18 H 3.597350 5.087311 4.386282 2.808336 3.157387 19 O 2.422522 4.563156 3.353174 3.798450 4.520465 20 O 3.353228 3.934185 2.422424 4.192844 5.131151 21 C 2.759917 4.360747 2.759885 4.570280 5.461435 22 H 3.758250 5.421568 3.758222 5.522048 6.348062 23 H 2.276366 3.900075 2.276391 4.819558 5.780684 11 12 13 14 15 11 C 0.000000 12 H 1.084057 0.000000 13 H 2.185993 2.496514 0.000000 14 H 3.368178 4.302642 4.845844 0.000000 15 C 2.592050 3.286800 2.428149 3.620768 0.000000 16 H 2.808438 3.157501 2.527347 4.426475 1.084059 17 C 2.955566 3.817732 3.620777 2.427995 1.488794 18 H 3.402851 4.107937 4.426448 2.527319 2.287448 19 O 4.192794 5.131107 4.452448 2.924727 2.344861 20 O 3.798577 4.520622 2.924993 4.452335 1.426956 21 C 4.570325 5.461506 4.101152 4.100924 2.343667 22 H 5.522101 6.348147 4.963484 4.963225 3.093039 23 H 4.819599 5.780751 4.229538 4.229319 3.002807 16 17 18 19 20 16 H 0.000000 17 C 2.287501 0.000000 18 H 2.725253 1.084073 0.000000 19 O 3.247142 1.426971 2.050905 0.000000 20 O 2.050911 2.344875 3.247097 2.325494 0.000000 21 C 3.195191 2.343678 3.195158 1.447898 1.447908 22 H 3.722563 3.093064 3.722516 2.070433 2.070439 23 H 3.954504 3.002804 3.954492 2.082387 2.082391 21 22 23 21 C 0.000000 22 H 1.098575 0.000000 23 H 1.098173 1.859745 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): 1.9215314 1.1166946 1.0380237 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 384.3533654760 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000050 0.000000 0.000055 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.424195906049E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=2.22D-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 -0.000727077 -0.000012840 0.001071302 2 6 0.053952670 0.013194028 -0.025874680 3 6 0.053957444 -0.013189153 -0.025874086 4 6 -0.000728023 0.000012149 0.001073181 5 1 -0.000995942 -0.000493339 -0.001378397 6 1 -0.000393483 0.000236495 0.001476287 7 1 -0.000996413 0.000492885 -0.001378206 8 1 -0.000393461 -0.000236587 0.001476913 9 6 -0.003456642 0.006326072 -0.006118187 10 1 -0.002365295 -0.000968388 0.003127542 11 6 -0.003457571 -0.006323676 -0.006117953 12 1 -0.002365833 0.000968619 0.003127665 13 1 0.000435584 -0.000512716 -0.000366600 14 1 0.000435418 0.000513031 -0.000366780 15 6 -0.044567110 0.019375306 0.033859808 16 1 0.002751106 -0.002958825 -0.001623527 17 6 -0.044554393 -0.019379009 0.033854721 18 1 0.002750292 0.002957229 -0.001622212 19 8 -0.002089776 0.001825862 -0.002672023 20 8 -0.002096695 -0.001828596 -0.002673580 21 6 -0.004640181 0.000001162 -0.002533909 22 1 -0.000396771 0.000000137 -0.000331261 23 1 -0.000057848 0.000000156 -0.000136015 ------------------------------------------------------------------- Cartesian Forces: Max 0.053957444 RMS 0.014668836 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 = 0.000007964 at pt 45 Maximum DWI gradient std dev = 0.002425916 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.54603 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725815 -0.770906 1.458428 2 6 0 -0.995470 -1.328944 0.071026 3 6 0 -0.995626 1.328979 0.070971 4 6 0 -0.725822 0.771052 1.458370 5 1 0 -1.460008 -1.151003 2.191659 6 1 0 0.261816 -1.154865 1.790678 7 1 0 -1.459923 1.151201 2.191667 8 1 0 0.261849 1.155045 1.790475 9 6 0 -2.056187 -0.675794 -0.700294 10 1 0 -2.697921 -1.270922 -1.339136 11 6 0 -2.056236 0.675666 -0.700335 12 1 0 -2.698010 1.270694 -1.339234 13 1 0 -0.952833 2.420927 0.021602 14 1 0 -0.952623 -2.420904 0.021776 15 6 0 0.512666 0.750204 -0.906000 16 1 0 0.443824 1.351705 -1.807965 17 6 0 0.512586 -0.750205 -0.905934 18 1 0 0.443791 -1.351689 -1.807931 19 8 0 1.676001 -1.162325 -0.183360 20 8 0 1.676068 1.162297 -0.183420 21 6 0 2.333735 -0.000025 0.373760 22 1 0 3.375418 -0.000064 0.024446 23 1 0 2.197927 0.000010 1.463634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519541 0.000000 3 C 2.531274 2.657923 0.000000 4 C 1.541958 2.531287 1.519523 0.000000 5 H 1.105053 2.178197 3.295948 2.184270 0.000000 6 H 1.110509 2.137352 3.272312 2.189751 1.767902 7 H 2.184273 3.296051 2.178193 1.105053 2.302204 8 H 2.189754 3.272240 2.137332 1.110512 2.905787 9 C 2.537521 1.465148 2.395570 2.919429 2.990761 10 H 3.459130 2.211393 3.412579 3.985583 3.743438 11 C 2.919391 2.395555 1.465136 2.537540 3.472152 12 H 3.985548 3.412564 2.211377 3.459156 4.456958 13 H 3.507677 3.750439 1.093901 2.199528 4.210114 14 H 2.199523 1.093909 3.750452 3.507680 2.564855 15 C 3.072154 2.748074 1.887962 2.669182 4.135399 16 H 4.067291 3.576039 2.367052 3.517694 5.087742 17 C 2.669133 1.887756 2.748100 3.072102 3.694164 18 H 3.517724 2.366954 3.576056 4.067277 4.434123 19 O 2.935540 2.688723 3.661812 3.493132 3.933878 20 O 3.493133 3.661713 2.688950 2.935579 4.563697 21 C 3.336407 3.597399 3.597580 3.336439 4.361421 22 H 4.412552 4.568672 4.568868 4.412588 5.422437 23 H 3.023674 3.728708 3.728867 3.023713 3.903247 6 7 8 9 10 6 H 0.000000 7 H 2.905704 0.000000 8 H 2.309910 1.767899 0.000000 9 C 3.436217 3.472302 3.863831 0.000000 10 H 4.309204 4.457117 4.943685 1.083568 0.000000 11 C 3.863852 2.990886 3.436198 1.351460 2.146866 12 H 4.943709 3.743581 4.309201 2.146858 2.541617 13 H 4.170286 2.564864 2.491349 3.365740 4.304264 14 H 2.491331 4.210192 4.170210 2.187383 2.494114 15 C 3.311236 3.694245 2.738208 2.945299 3.818432 16 H 4.389334 4.434130 3.608401 3.404077 4.119289 17 C 2.738312 4.135368 3.311113 2.578065 3.281183 18 H 3.608578 5.087766 4.389230 2.816661 3.177522 19 O 2.428333 4.563679 3.356494 3.799099 4.525351 20 O 3.356547 3.933904 2.428236 4.192310 5.136927 21 C 2.762999 4.361416 2.762966 4.569646 5.465048 22 H 3.761338 5.422433 3.761310 5.521249 6.352943 23 H 2.277986 3.903221 2.278010 4.820454 5.782742 11 12 13 14 15 11 C 0.000000 12 H 1.083570 0.000000 13 H 2.187379 2.494104 0.000000 14 H 3.365732 4.304256 4.841830 0.000000 15 C 2.578199 3.281317 2.408204 3.614382 0.000000 16 H 2.816766 3.177640 2.537952 4.419343 1.086316 17 C 2.945203 3.818339 3.614395 2.408052 1.500408 18 H 3.403979 4.119161 4.419319 2.537916 2.288269 19 O 4.192262 5.136886 4.448872 2.921603 2.352301 20 O 3.799225 4.525508 2.921867 4.448758 1.430192 21 C 4.569692 5.465120 4.097140 4.096913 2.348813 22 H 5.521303 6.353030 4.959331 4.959074 3.102255 23 H 4.820495 5.782811 4.227006 4.226788 3.003009 16 17 18 19 20 16 H 0.000000 17 C 2.288321 0.000000 18 H 2.703395 1.086330 0.000000 19 O 3.236966 1.430206 2.047786 0.000000 20 O 2.047791 2.352314 3.236923 2.324621 0.000000 21 C 3.187297 2.348823 3.187265 1.447044 1.447055 22 H 3.712042 3.102278 3.711998 2.069312 2.069319 23 H 3.950610 3.003007 3.950597 2.082311 2.082314 21 22 23 21 C 0.000000 22 H 1.098692 0.000000 23 H 1.098303 1.859503 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): 1.9264014 1.1205522 1.0408175 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 384.6083818385 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.518240095857E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-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=1.55D-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 -0.000360934 0.000062926 0.000436182 2 6 0.054374522 0.013845158 -0.027198365 3 6 0.054382637 -0.013841867 -0.027199457 4 6 -0.000361896 -0.000063596 0.000438369 5 1 -0.001160507 -0.000545765 -0.001669113 6 1 -0.000476861 0.000215656 0.001637882 7 1 -0.001161034 0.000545296 -0.001668928 8 1 -0.000476836 -0.000215747 0.001638609 9 6 -0.002295994 0.004863746 -0.005392341 10 1 -0.002369476 -0.001008072 0.003348981 11 6 -0.002296926 -0.004861283 -0.005392098 12 1 -0.002369987 0.001008328 0.003349126 13 1 0.000683043 -0.000600860 -0.000471291 14 1 0.000682652 0.000601077 -0.000471349 15 6 -0.044995333 0.017922186 0.034878616 16 1 0.002275259 -0.003032280 -0.001173799 17 6 -0.044980358 -0.017924530 0.034872664 18 1 0.002274508 0.003030662 -0.001172635 19 8 -0.002841663 0.001901982 -0.002777119 20 8 -0.002848930 -0.001904641 -0.002778423 21 6 -0.005158052 0.000001315 -0.002723053 22 1 -0.000442350 0.000000183 -0.000363454 23 1 -0.000075484 0.000000124 -0.000149003 ------------------------------------------------------------------- Cartesian Forces: Max 0.054382637 RMS 0.014829354 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 = 0.000006226 at pt 45 Maximum DWI gradient std dev = 0.001905557 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 1.80370 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725873 -0.770875 1.458455 2 6 0 -0.978618 -1.324584 0.062458 3 6 0 -0.978771 1.324619 0.062403 4 6 0 -0.725880 0.771021 1.458398 5 1 0 -1.464601 -1.153091 2.185006 6 1 0 0.259915 -1.154134 1.796984 7 1 0 -1.464518 1.153288 2.185014 8 1 0 0.259948 1.154315 1.796784 9 6 0 -2.056719 -0.674449 -0.701848 10 1 0 -2.706697 -1.274751 -1.326479 11 6 0 -2.056769 0.674321 -0.701889 12 1 0 -2.706788 1.274524 -1.326577 13 1 0 -0.949858 2.418631 0.019670 14 1 0 -0.949650 -2.418607 0.019844 15 6 0 0.498730 0.755515 -0.895068 16 1 0 0.451305 1.340638 -1.811792 17 6 0 0.498656 -0.755516 -0.895003 18 1 0 0.451270 -1.340627 -1.811754 19 8 0 1.675249 -1.161877 -0.184014 20 8 0 1.675315 1.161848 -0.184074 21 6 0 2.332061 -0.000025 0.372892 22 1 0 3.373700 -0.000064 0.023048 23 1 0 2.197610 0.000010 1.463064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522919 0.000000 3 C 2.530616 2.649203 0.000000 4 C 1.541896 2.530629 1.522901 0.000000 5 H 1.104393 2.184216 3.298564 2.185378 0.000000 6 H 1.110526 2.138130 3.269149 2.189213 1.767630 7 H 2.185380 3.298665 2.184212 1.104393 2.306379 8 H 2.189216 3.269078 2.138108 1.110530 2.906700 9 C 2.539165 1.472800 2.396315 2.920134 2.985570 10 H 3.454477 2.217630 3.416349 3.983009 3.726678 11 C 2.920096 2.396300 1.472789 2.539184 3.467602 12 H 3.982974 3.416335 2.217615 3.454504 4.446072 13 H 3.506169 3.743569 1.095228 2.198800 4.208424 14 H 2.198795 1.095236 3.743581 3.506171 2.560201 15 C 3.060815 2.725110 1.850308 2.653057 4.121201 16 H 4.066787 3.558216 2.357537 3.521985 5.085644 17 C 2.653012 1.850110 2.725138 3.060768 3.674085 18 H 3.522010 2.357437 3.558233 4.066772 4.436194 19 O 2.935298 2.670250 3.645162 3.492711 3.933318 20 O 3.492710 3.645063 2.670472 2.935336 4.564050 21 C 3.335209 3.579304 3.579482 3.335242 4.362105 22 H 4.411468 4.549570 4.549763 4.411503 5.423347 23 H 3.023415 3.715464 3.715621 3.023454 3.906741 6 7 8 9 10 6 H 0.000000 7 H 2.906619 0.000000 8 H 2.308449 1.767627 0.000000 9 C 3.441083 3.467751 3.867103 0.000000 10 H 4.309450 4.446230 4.945312 1.083050 0.000000 11 C 3.867123 2.985695 3.441066 1.348770 2.147417 12 H 4.945335 3.726822 4.309449 2.147410 2.549274 13 H 4.169778 2.560211 2.494045 3.363461 4.305771 14 H 2.494026 4.208501 4.169701 2.188271 2.491627 15 C 3.309220 3.674162 2.731689 2.934698 3.818750 16 H 4.391331 4.436207 3.618447 3.403342 4.129014 17 C 2.731793 4.121176 3.309102 2.563946 3.275677 18 H 3.618617 5.085667 4.391228 2.822356 3.195713 19 O 2.434663 4.564035 3.360265 3.799121 4.529836 20 O 3.360316 3.933344 2.434567 4.191439 5.142386 21 C 2.766550 4.362101 2.766518 4.568512 5.468260 22 H 3.764889 5.423345 3.764861 5.519939 6.357459 23 H 2.279959 3.906717 2.279983 4.820897 5.784357 11 12 13 14 15 11 C 0.000000 12 H 1.083053 0.000000 13 H 2.188267 2.491619 0.000000 14 H 3.363453 4.305763 4.837238 0.000000 15 C 2.564076 3.275808 2.387700 3.606926 0.000000 16 H 2.822463 3.195834 2.545503 4.410158 1.088578 17 C 2.934608 3.818663 3.606942 2.387552 1.511031 18 H 3.403245 4.128891 4.410136 2.545461 2.288313 19 O 4.191393 5.142348 4.444402 2.917366 2.359276 20 O 3.799245 4.529993 2.917627 4.444287 1.433517 21 C 4.568558 5.468333 4.092145 4.091920 2.353649 22 H 5.519993 6.357547 4.954115 4.953859 3.111156 23 H 4.820939 5.784427 4.223703 4.223486 3.002959 16 17 18 19 20 16 H 0.000000 17 C 2.288363 0.000000 18 H 2.681265 1.088592 0.000000 19 O 3.226497 1.433530 2.044411 0.000000 20 O 2.044416 2.359287 3.226456 2.323725 0.000000 21 C 3.179224 2.353657 3.179193 1.446183 1.446193 22 H 3.701961 3.111175 3.701920 2.068193 2.068200 23 H 3.946080 3.002956 3.946067 2.082236 2.082239 21 22 23 21 C 0.000000 22 H 1.098819 0.000000 23 H 1.098432 1.859256 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): 1.9317393 1.1246610 1.0437482 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 384.8951688990 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.612204354383E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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=5.49D-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 -0.000011011 0.000125779 -0.000259881 2 6 0.053554337 0.014042009 -0.027670596 3 6 0.053566101 -0.014040515 -0.027673700 4 6 -0.000011914 -0.000126454 -0.000257558 5 1 -0.001303484 -0.000574701 -0.001930287 6 1 -0.000558448 0.000179077 0.001756353 7 1 -0.001304080 0.000574235 -0.001930160 8 1 -0.000558434 -0.000179170 0.001757191 9 6 -0.001123502 0.003670462 -0.004596873 10 1 -0.002311485 -0.001020625 0.003511150 11 6 -0.001124273 -0.003667925 -0.004596629 12 1 -0.002311952 0.001020916 0.003511333 13 1 0.000916102 -0.000662005 -0.000567861 14 1 0.000915500 0.000662117 -0.000567807 15 6 -0.044225919 0.016182578 0.035024860 16 1 0.001754117 -0.003013625 -0.000744995 17 6 -0.044208625 -0.016183510 0.035017761 18 1 0.001753509 0.003012053 -0.000744052 19 8 -0.003613903 0.001927831 -0.002820946 20 8 -0.003621539 -0.001930323 -0.002821962 21 6 -0.005593025 0.000001470 -0.002846478 22 1 -0.000482616 0.000000228 -0.000389588 23 1 -0.000095458 0.000000100 -0.000159275 ------------------------------------------------------------------- Cartesian Forces: Max 0.053566101 RMS 0.014643563 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= -0.0010606198 Current lowest Hessian eigenvalue = 0.0006211857 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005342 at pt 67 Maximum DWI gradient std dev = 0.001579724 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.06137 # 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 -0.725827 -0.770826 1.458258 2 6 0 -0.961825 -1.320133 0.053675 3 6 0 -0.961974 1.320168 0.053618 4 6 0 -0.725834 0.770972 1.458202 5 1 0 -1.469797 -1.155294 2.177289 6 1 0 0.257673 -1.153550 1.803803 7 1 0 -1.469717 1.155489 2.177297 8 1 0 0.257707 1.153730 1.803606 9 6 0 -2.056894 -0.673417 -0.703177 10 1 0 -2.715358 -1.278672 -1.313030 11 6 0 -2.056944 0.673290 -0.703218 12 1 0 -2.715451 1.278446 -1.313127 13 1 0 -0.945985 2.416101 0.017354 14 1 0 -0.945780 -2.416077 0.017529 15 6 0 0.484898 0.760364 -0.883976 16 1 0 0.456974 1.329509 -1.814135 17 6 0 0.484829 -0.760366 -0.883914 18 1 0 0.456937 -1.329504 -1.814094 19 8 0 1.674297 -1.161419 -0.184686 20 8 0 1.674362 1.161389 -0.184746 21 6 0 2.330223 -0.000025 0.371974 22 1 0 3.371802 -0.000063 0.021531 23 1 0 2.197206 0.000011 1.462447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526528 0.000000 3 C 2.530027 2.640301 0.000000 4 C 1.541797 2.530041 1.526511 0.000000 5 H 1.103771 2.189736 3.300875 2.186565 0.000000 6 H 1.110474 2.139597 3.266492 2.188724 1.767385 7 H 2.186567 3.300973 2.189733 1.103771 2.310783 8 H 2.188726 3.266422 2.139574 1.110478 2.907834 9 C 2.540282 1.479947 2.397076 2.920537 2.978921 10 H 3.449084 2.223619 3.419949 3.979820 3.707960 11 C 2.920500 2.397062 1.479936 2.540301 3.462048 12 H 3.979785 3.419936 2.223604 3.449111 4.433705 13 H 3.504451 3.736444 1.096649 2.197945 4.206490 14 H 2.197938 1.096658 3.736455 3.504454 2.555138 15 C 3.049009 2.701974 1.812705 2.636623 4.106326 16 H 4.064356 3.538688 2.345635 3.524088 5.081157 17 C 2.636583 1.812518 2.702004 3.048968 3.653422 18 H 3.524109 2.345535 3.538703 4.064341 4.435514 19 O 2.934694 2.651631 3.628359 3.491969 3.932466 20 O 3.491966 3.628261 2.651847 2.934731 4.564204 21 C 3.333706 3.561121 3.561295 3.333739 4.362793 22 H 4.410083 4.530336 4.530525 4.410118 5.424291 23 H 3.022968 3.702282 3.702436 3.023006 3.910581 6 7 8 9 10 6 H 0.000000 7 H 2.907754 0.000000 8 H 2.307281 1.767382 0.000000 9 C 3.445678 3.462196 3.870375 0.000000 10 H 4.309202 4.433863 4.946626 1.082511 0.000000 11 C 3.870394 2.979046 3.445663 1.346707 2.148380 12 H 4.946648 3.708103 4.309204 2.148372 2.557117 13 H 4.169245 2.555150 2.496628 3.361310 4.307197 14 H 2.496608 4.206565 4.169170 2.188803 2.489073 15 C 3.307394 3.653496 2.725701 2.923888 3.818820 16 H 4.392583 4.435533 3.627487 3.400805 4.137318 17 C 2.725806 4.106307 3.307282 2.549623 3.270165 18 H 3.627650 5.081179 4.392482 2.825585 3.212025 19 O 2.441510 4.564192 3.364513 3.798522 4.533870 20 O 3.364562 3.932494 2.441416 4.190173 5.147481 21 C 2.770599 4.362791 2.770568 4.566859 5.471021 22 H 3.768929 5.424291 3.768902 5.518093 6.361557 23 H 2.282327 3.910558 2.282349 4.820871 5.785463 11 12 13 14 15 11 C 0.000000 12 H 1.082513 0.000000 13 H 2.188800 2.489066 0.000000 14 H 3.361302 4.307190 4.832179 0.000000 15 C 2.549747 3.270292 2.366704 3.598517 0.000000 16 H 2.825694 3.212149 2.550163 4.399106 1.090827 17 C 2.923803 3.818739 3.598535 2.366563 1.520730 18 H 3.400710 4.137199 4.399086 2.550117 2.287674 19 O 4.190130 5.147447 4.439071 2.912020 2.365782 20 O 3.798644 4.534027 2.912278 4.438955 1.436861 21 C 4.566905 5.471095 4.086192 4.085969 2.358141 22 H 5.518147 6.361646 4.947843 4.947591 3.119681 23 H 4.820913 5.785534 4.219649 4.219435 3.002638 16 17 18 19 20 16 H 0.000000 17 C 2.287720 0.000000 18 H 2.659013 1.090840 0.000000 19 O 3.215852 1.436871 2.040880 0.000000 20 O 2.040884 2.365791 3.215812 2.322808 0.000000 21 C 3.171088 2.358147 3.171059 1.445319 1.445328 22 H 3.692378 3.119697 3.692340 2.067074 2.067081 23 H 3.941061 3.002635 3.941049 2.082162 2.082165 21 22 23 21 C 0.000000 22 H 1.098953 0.000000 23 H 1.098555 1.859009 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): 1.9375232 1.1290227 1.0468167 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 385.2132272975 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.704080799540E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=2.96D-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 0.000293749 0.000173183 -0.000965973 2 6 0.051613968 0.013781320 -0.027311356 3 6 0.051629535 -0.013781772 -0.027316686 4 6 0.000292979 -0.000173887 -0.000963689 5 1 -0.001420380 -0.000579714 -0.002151760 6 1 -0.000635768 0.000130950 0.001830838 7 1 -0.001421055 0.000579267 -0.002151740 8 1 -0.000635777 -0.000131048 0.001831789 9 6 0.000004774 0.002732794 -0.003774199 10 1 -0.002203798 -0.001009682 0.003617004 11 6 0.000004355 -0.002730191 -0.003773951 12 1 -0.002204202 0.001010021 0.003617232 13 1 0.001119552 -0.000691041 -0.000650217 14 1 0.001118754 0.000691033 -0.000650063 15 6 -0.042364353 0.014269350 0.034334316 16 1 0.001238175 -0.002922054 -0.000371483 17 6 -0.042344844 -0.014268886 0.034325886 18 1 0.001237779 0.002920607 -0.000370812 19 8 -0.004368242 0.001905272 -0.002808880 20 8 -0.004376282 -0.001907500 -0.002809587 21 6 -0.005944409 0.000001623 -0.002909680 22 1 -0.000517360 0.000000278 -0.000410039 23 1 -0.000117150 0.000000077 -0.000166953 ------------------------------------------------------------------- Cartesian Forces: Max 0.051629535 RMS 0.014136477 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 = 0.000005088 at pt 29 Maximum DWI gradient std dev = 0.001387490 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31905 # 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 -0.725688 -0.770761 1.457821 2 6 0 -0.945093 -1.315642 0.044746 3 6 0 -0.945236 1.315678 0.044687 4 6 0 -0.725696 0.770907 1.457765 5 1 0 -1.475643 -1.157572 2.168443 6 1 0 0.255041 -1.153149 1.811142 7 1 0 -1.475566 1.157765 2.168451 8 1 0 0.255074 1.153328 1.810949 9 6 0 -2.056711 -0.672617 -0.704290 10 1 0 -2.723909 -1.282690 -1.298667 11 6 0 -2.056761 0.672491 -0.704330 12 1 0 -2.724004 1.282466 -1.298763 13 1 0 -0.941207 2.413402 0.014643 14 1 0 -0.941006 -2.413379 0.014819 15 6 0 0.471228 0.764777 -0.872750 16 1 0 0.460925 1.318336 -1.815212 17 6 0 0.471166 -0.764779 -0.872691 18 1 0 0.460887 -1.318336 -1.815169 19 8 0 1.673120 -1.160952 -0.185379 20 8 0 1.673182 1.160922 -0.185439 21 6 0 2.328200 -0.000024 0.371004 22 1 0 3.369692 -0.000061 0.019875 23 1 0 2.196696 0.000011 1.461777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530299 0.000000 3 C 2.529501 2.631320 0.000000 4 C 1.541668 2.529515 1.530282 0.000000 5 H 1.103195 2.194666 3.302822 2.187810 0.000000 6 H 1.110354 2.141700 3.264373 2.188312 1.767187 7 H 2.187813 3.302918 2.194666 1.103194 2.315336 8 H 2.188314 3.264306 2.141678 1.110358 2.909200 9 C 2.540861 1.486685 2.397845 2.920590 2.970760 10 H 3.442846 2.229357 3.423419 3.975933 3.687096 11 C 2.920553 2.397832 1.486676 2.540881 3.455380 12 H 3.975898 3.423406 2.229345 3.442873 4.419695 13 H 3.502586 3.729168 1.098143 2.197007 4.204323 14 H 2.197000 1.098152 3.729178 3.502589 2.549703 15 C 3.036783 2.678789 1.775261 2.619917 4.090793 16 H 4.060188 3.517694 2.331635 3.524220 5.074438 17 C 2.619882 1.775086 2.678820 3.036748 3.632196 18 H 3.524239 2.331538 3.517709 4.060174 4.432285 19 O 2.933706 2.632854 3.611427 3.490890 3.931310 20 O 3.490885 3.611332 2.633062 2.933742 4.564129 21 C 3.331882 3.542843 3.543012 3.331915 4.363476 22 H 4.408379 4.510958 4.511140 4.408415 5.425260 23 H 3.022323 3.689140 3.689289 3.022361 3.914773 6 7 8 9 10 6 H 0.000000 7 H 2.909122 0.000000 8 H 2.306477 1.767184 0.000000 9 C 3.450001 3.455527 3.873610 0.000000 10 H 4.308346 4.419852 4.947550 1.081956 0.000000 11 C 3.873628 2.970884 3.449988 1.345108 2.149664 12 H 4.947569 3.687237 4.308352 2.149657 2.565156 13 H 4.168778 2.549716 2.499118 3.359275 4.308586 14 H 2.499097 4.204397 4.168704 2.189102 2.486453 15 C 3.305822 3.632265 2.720283 2.912895 3.818695 16 H 4.393299 4.432308 3.635746 3.396548 4.144313 17 C 2.720387 4.090780 3.305716 2.535156 3.264689 18 H 3.635903 5.074460 4.393201 2.826536 3.226604 19 O 2.448899 4.564119 3.369284 3.797286 4.537411 20 O 3.369330 3.931338 2.448807 4.188457 5.152177 21 C 2.775191 4.363476 2.775160 4.564656 5.473284 22 H 3.773500 5.425262 3.773474 5.515669 6.365192 23 H 2.285138 3.914752 2.285160 4.820347 5.785994 11 12 13 14 15 11 C 0.000000 12 H 1.081958 0.000000 13 H 2.189099 2.486447 0.000000 14 H 3.359267 4.308578 4.826781 0.000000 15 C 2.535273 3.264811 2.345294 3.589270 0.000000 16 H 2.826645 3.226729 2.552160 4.386356 1.093054 17 C 2.912817 3.818620 3.589289 2.345162 1.529556 18 H 3.396455 4.144198 4.386337 2.552112 2.286399 19 O 4.188416 5.152146 4.432913 2.905564 2.371804 20 O 3.797405 4.537566 2.905817 4.432799 1.440146 21 C 4.564701 5.473359 4.079294 4.079075 2.362242 22 H 5.515723 6.365282 4.940515 4.940267 3.127755 23 H 4.820388 5.786066 4.214865 4.214654 3.002020 16 17 18 19 20 16 H 0.000000 17 C 2.286442 0.000000 18 H 2.636672 1.093067 0.000000 19 O 3.205096 1.440154 2.037276 0.000000 20 O 2.037279 2.371810 3.205058 2.321873 0.000000 21 C 3.162962 2.362245 3.162934 1.444453 1.444462 22 H 3.683292 3.127766 3.683257 2.065951 2.065958 23 H 3.935675 3.002016 3.935663 2.082087 2.082090 21 22 23 21 C 0.000000 22 H 1.099090 0.000000 23 H 1.098671 1.858764 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): 1.9437307 1.1336451 1.0500268 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 385.5622961344 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.791936019696E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=2.39D-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=6.11D-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 0.000531001 0.000203436 -0.001639037 2 6 0.048574715 0.013048307 -0.026119845 3 6 0.048593976 -0.013050775 -0.026127414 4 6 0.000530439 -0.000204200 -0.001636962 5 1 -0.001507171 -0.000560534 -0.002323758 6 1 -0.000706429 0.000075161 0.001860620 7 1 -0.001507930 0.000560126 -0.002323894 8 1 -0.000706475 -0.000075262 0.001861679 9 6 0.001054696 0.002005742 -0.002941054 10 1 -0.002054460 -0.000976860 0.003664614 11 6 0.001054819 -0.002003087 -0.002940826 12 1 -0.002054773 0.000977259 0.003664896 13 1 0.001281939 -0.000684344 -0.000712941 14 1 0.001280952 0.000684214 -0.000712690 15 6 -0.039440675 0.012226930 0.032788415 16 1 0.000763210 -0.002772287 -0.000072658 17 6 -0.039419255 -0.012225149 0.032778610 18 1 0.000763063 0.002771025 -0.000072275 19 8 -0.005065503 0.001832926 -0.002741529 20 8 -0.005073966 -0.001834796 -0.002741887 21 6 -0.006206375 0.000001782 -0.002915532 22 1 -0.000545748 0.000000328 -0.000424543 23 1 -0.000140049 0.000000059 -0.000171992 ------------------------------------------------------------------- Cartesian Forces: Max 0.048593976 RMS 0.013308733 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 = 0.000005221 at pt 29 Maximum DWI gradient std dev = 0.001307882 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57674 # 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 -0.725469 -0.770684 1.457121 2 6 0 -0.928421 -1.311172 0.035738 3 6 0 -0.928557 1.311206 0.035676 4 6 0 -0.725477 0.770830 1.457066 5 1 0 -1.482225 -1.159885 2.158353 6 1 0 0.251941 -1.152968 1.819051 7 1 0 -1.482150 1.160077 2.158360 8 1 0 0.251974 1.153147 1.818863 9 6 0 -2.056156 -0.671990 -0.705183 10 1 0 -2.732382 -1.286825 -1.283196 11 6 0 -2.056206 0.671865 -0.705223 12 1 0 -2.732478 1.286603 -1.283290 13 1 0 -0.935494 2.410607 0.011519 14 1 0 -0.935297 -2.410584 0.011695 15 6 0 0.457792 0.768765 -0.861417 16 1 0 0.463275 1.307075 -1.815246 17 6 0 0.457738 -0.768765 -0.861362 18 1 0 0.463237 -1.307080 -1.815201 19 8 0 1.671681 -1.160477 -0.186096 20 8 0 1.671741 1.160447 -0.186156 21 6 0 2.325952 -0.000023 0.369971 22 1 0 3.367324 -0.000060 0.018050 23 1 0 2.196048 0.000011 1.461043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534160 0.000000 3 C 2.529035 2.622378 0.000000 4 C 1.541514 2.529050 1.534144 0.000000 5 H 1.102670 2.198882 3.304330 2.189093 0.000000 6 H 1.110165 2.144409 3.262845 2.188007 1.767061 7 H 2.189096 3.304423 2.198885 1.102670 2.319962 8 H 2.188008 3.262781 2.144386 1.110168 2.910810 9 C 2.540871 1.493085 2.398628 2.920232 2.960958 10 H 3.435613 2.234827 3.426802 3.971228 3.663777 11 C 2.920195 2.398615 1.493077 2.540891 3.447438 12 H 3.971192 3.426790 2.234817 3.435641 4.403787 13 H 3.500642 3.721865 1.099689 2.196039 4.201931 14 H 2.196032 1.099697 3.721874 3.500645 2.543918 15 C 3.024174 2.655675 1.738096 2.602978 4.074600 16 H 4.054452 3.495450 2.315842 3.522601 5.065604 17 C 2.602950 1.737938 2.655705 3.024146 3.610416 18 H 3.522617 2.315751 3.495462 4.054439 4.426693 19 O 2.932308 2.613896 3.594390 3.489455 3.929830 20 O 3.489448 3.594298 2.614094 2.932343 4.563788 21 C 3.329713 3.524453 3.524614 3.329746 4.364150 22 H 4.406330 4.491409 4.491583 4.406366 5.426252 23 H 3.021465 3.676004 3.676147 3.021503 3.919348 6 7 8 9 10 6 H 0.000000 7 H 2.910735 0.000000 8 H 2.306115 1.767058 0.000000 9 C 3.454043 3.447583 3.876777 0.000000 10 H 4.306744 4.403943 4.947991 1.081390 0.000000 11 C 3.876792 2.961080 3.454032 1.343855 2.151217 12 H 4.948008 3.663916 4.306753 2.151210 2.573428 13 H 4.168482 2.543931 2.501556 3.357372 4.310000 14 H 2.501533 4.202004 4.168411 2.189281 2.483766 15 C 3.304594 3.610478 2.715513 2.901744 3.818450 16 H 4.393698 4.426718 3.643499 3.390645 4.150135 17 C 2.715618 4.074594 3.304496 2.520599 3.259324 18 H 3.643650 5.065627 4.393605 2.825388 3.239664 19 O 2.456895 4.563781 3.374654 3.795371 4.540415 20 O 3.374697 3.929858 2.456806 4.186219 5.156447 21 C 2.780402 4.364151 2.780373 4.561838 5.474995 22 H 3.778679 5.426255 3.778653 5.512594 6.368314 23 H 2.288467 3.919330 2.288489 4.819269 5.785864 11 12 13 14 15 11 C 0.000000 12 H 1.081392 0.000000 13 H 2.189278 2.483761 0.000000 14 H 3.357366 4.309993 4.821192 0.000000 15 C 2.520708 3.259441 2.323555 3.579285 0.000000 16 H 2.825496 3.239790 2.551746 4.372037 1.095261 17 C 2.901673 3.818381 3.579305 2.323434 1.537530 18 H 3.390555 4.150026 4.372019 2.551699 2.284483 19 O 4.186181 5.156419 4.425953 2.897969 2.377301 20 O 3.795488 4.540569 2.898215 4.425840 1.443283 21 C 4.561884 5.475070 4.071444 4.071230 2.365877 22 H 5.512648 6.368404 4.932099 4.931857 3.135272 23 H 4.819311 5.785935 4.209353 4.209145 3.001056 16 17 18 19 20 16 H 0.000000 17 C 2.284521 0.000000 18 H 2.614154 1.095272 0.000000 19 O 3.194242 1.443288 2.033669 0.000000 20 O 2.033672 2.377303 3.194207 2.320924 0.000000 21 C 3.154876 2.365876 3.154850 1.443584 1.443593 22 H 3.674653 3.135278 3.674620 2.064812 2.064819 23 H 3.930010 3.001051 3.929999 2.082009 2.082012 21 22 23 21 C 0.000000 22 H 1.099229 0.000000 23 H 1.098778 1.858525 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): 1.9503435 1.1385470 1.0533873 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 385.9427241997 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.873785997583E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=2.64D-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=4.96D-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 0.000679577 0.000214267 -0.002239531 2 6 0.044397657 0.011819132 -0.024079319 3 6 0.044420133 -0.011823547 -0.024088897 4 6 0.000679295 -0.000215122 -0.002237828 5 1 -0.001559270 -0.000516367 -0.002434960 6 1 -0.000767915 0.000015320 0.001844035 7 1 -0.001560110 0.000516014 -0.002435299 8 1 -0.000768011 -0.000015423 0.001845188 9 6 0.001998970 0.001440638 -0.002099777 10 1 -0.001868222 -0.000921386 0.003647279 11 6 0.001999819 -0.001437951 -0.002099598 12 1 -0.001868411 0.000921857 0.003647616 13 1 0.001393579 -0.000639023 -0.000750739 14 1 0.001392415 0.000638772 -0.000750399 15 6 -0.035437375 0.010064842 0.030330141 16 1 0.000354700 -0.002573611 0.000141023 17 6 -0.035414662 -0.010061962 0.030319139 18 1 0.000354810 0.002572586 0.000141126 19 8 -0.005661492 0.001705824 -0.002615048 20 8 -0.005670366 -0.001707240 -0.002615022 21 6 -0.006365232 0.000001956 -0.002862908 22 1 -0.000566161 0.000000382 -0.000432099 23 1 -0.000163727 0.000000042 -0.000174124 ------------------------------------------------------------------- Cartesian Forces: Max 0.044420133 RMS 0.012146724 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 = 0.000005558 at pt 19 Maximum DWI gradient std dev = 0.001351329 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.83442 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725189 -0.770599 1.456126 2 6 0 -0.911812 -1.306800 0.026719 3 6 0 -0.911938 1.306832 0.026653 4 6 0 -0.725196 0.770744 1.456072 5 1 0 -1.489696 -1.162186 2.146819 6 1 0 0.248250 -1.153057 1.827637 7 1 0 -1.489625 1.162377 2.146824 8 1 0 0.248283 1.153235 1.827455 9 6 0 -2.055189 -0.671495 -0.705835 10 1 0 -2.740842 -1.291108 -1.266302 11 6 0 -2.055238 0.671371 -0.705875 12 1 0 -2.740939 1.290888 -1.266395 13 1 0 -0.928767 2.407807 0.007943 14 1 0 -0.928575 -2.407785 0.008122 15 6 0 0.444686 0.772311 -0.850011 16 1 0 0.464146 1.295615 -1.814462 17 6 0 0.444641 -0.772310 -0.849960 18 1 0 0.464108 -1.295625 -1.814417 19 8 0 1.669929 -1.159998 -0.186845 20 8 0 1.669986 1.159968 -0.186905 21 6 0 2.323420 -0.000022 0.368858 22 1 0 3.364625 -0.000058 0.016009 23 1 0 2.195216 0.000011 1.460227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538032 0.000000 3 C 2.528633 2.613631 0.000000 4 C 1.541343 2.528648 1.538018 0.000000 5 H 1.102211 2.202201 3.305293 2.190391 0.000000 6 H 1.109900 2.147717 3.261998 2.187845 1.767036 7 H 2.190393 3.305381 2.202207 1.102210 2.324563 8 H 2.187846 3.261938 2.147694 1.109904 2.912686 9 C 2.540236 1.499186 2.399445 2.919379 2.949271 10 H 3.427157 2.239978 3.430148 3.965524 3.637497 11 C 2.919342 2.399433 1.499181 2.540256 3.437970 12 H 3.965488 3.430135 2.239971 3.427184 4.385569 13 H 3.498705 3.714692 1.101263 2.195106 4.199319 14 H 2.195099 1.101270 3.714700 3.498709 2.537794 15 C 3.011220 2.632763 1.701376 2.585855 4.057722 16 H 4.047284 3.472142 2.298573 3.519434 5.054704 17 C 2.585835 1.701238 2.632791 3.011199 3.588085 18 H 3.519451 2.298492 3.472149 4.047273 4.418886 19 O 2.930457 2.594715 3.577271 3.487630 3.928005 20 O 3.487621 3.577186 2.594901 2.930489 4.563141 21 C 3.327154 3.505917 3.506068 3.327187 4.364816 22 H 4.403890 4.471644 4.471808 4.403925 5.427276 23 H 3.020367 3.662830 3.662966 3.020406 3.924371 6 7 8 9 10 6 H 0.000000 7 H 2.912615 0.000000 8 H 2.306292 1.767033 0.000000 9 C 3.457776 3.438112 3.879842 0.000000 10 H 4.304207 4.385722 4.947829 1.080817 0.000000 11 C 3.879856 2.949390 3.457768 1.342866 2.153011 12 H 4.947843 3.637631 4.304218 2.153004 2.581996 13 H 4.168501 2.537808 2.504000 3.355652 4.311530 14 H 2.503977 4.199391 4.168433 2.189451 2.481015 15 C 3.303850 3.588138 2.711550 2.890456 3.818192 16 H 4.394029 4.418910 3.651086 3.383138 4.154945 17 C 2.711654 4.057723 3.303761 2.506010 3.254197 18 H 3.651230 5.054728 4.393942 2.822295 3.251486 19 O 2.465635 4.563137 3.380759 3.792689 4.542832 20 O 3.380798 3.928033 2.465549 4.183357 5.160260 21 C 2.786369 4.364820 2.786342 4.558295 5.476076 22 H 3.784599 5.427281 3.784575 5.508744 6.370861 23 H 2.292429 3.924355 2.292451 4.817539 5.784948 11 12 13 14 15 11 C 0.000000 12 H 1.080818 0.000000 13 H 2.189448 2.481010 0.000000 14 H 3.355646 4.311523 4.815592 0.000000 15 C 2.506109 3.254305 2.301588 3.568648 0.000000 16 H 2.822400 3.251610 2.549184 4.356221 1.097448 17 C 2.890393 3.818131 3.568668 2.301480 1.544621 18 H 3.383052 4.154841 4.356203 2.549141 2.281844 19 O 4.183321 5.160235 4.418189 2.889154 2.382190 20 O 3.792803 4.542983 2.889392 4.418079 1.446150 21 C 4.558340 5.476151 4.062588 4.062379 2.368920 22 H 5.508797 6.370950 4.922509 4.922274 3.142067 23 H 4.817580 5.785019 4.203079 4.202876 2.999667 16 17 18 19 20 16 H 0.000000 17 C 2.281876 0.000000 18 H 2.591240 1.097458 0.000000 19 O 3.183252 1.446152 2.030121 0.000000 20 O 2.030122 2.382186 3.183217 2.319966 0.000000 21 C 3.146818 2.368915 3.146795 1.442706 1.442715 22 H 3.666357 3.142067 3.666326 2.063639 2.063646 23 H 3.924128 2.999659 3.924117 2.081921 2.081924 21 22 23 21 C 0.000000 22 H 1.099368 0.000000 23 H 1.098873 1.858301 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): 1.9573511 1.1437655 1.0569161 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 386.3558555068 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.947530513469E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000714777 0.000201807 -0.002726547 2 6 0.039015406 0.010067689 -0.021168390 3 6 0.039040079 -0.010073769 -0.021179392 4 6 0.000714828 -0.000202787 -0.002725357 5 1 -0.001570241 -0.000445404 -0.002470229 6 1 -0.000817133 -0.000044940 0.001777478 7 1 -0.001571152 0.000445120 -0.002470808 8 1 -0.000817292 0.000044839 0.001778702 9 6 0.002806833 0.000994762 -0.001243432 10 1 -0.001647097 -0.000839650 0.003552342 11 6 0.002808576 -0.000992069 -0.001243340 12 1 -0.001647127 0.000840205 0.003552730 13 1 0.001444725 -0.000552852 -0.000757885 14 1 0.001443408 0.000552495 -0.000757471 15 6 -0.030318043 0.007782558 0.026876846 16 1 0.000031407 -0.002329045 0.000264261 17 6 -0.030295137 -0.007778994 0.026865161 18 1 0.000031752 0.002328288 0.000264120 19 8 -0.006100370 0.001514290 -0.002420486 20 8 -0.006109602 -0.001515151 -0.002420033 21 6 -0.006395065 0.000002142 -0.002744936 22 1 -0.000575774 0.000000438 -0.000430630 23 1 -0.000187759 0.000000027 -0.000172703 ------------------------------------------------------------------- Cartesian Forces: Max 0.039040079 RMS 0.010631407 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 = 0.000006012 at pt 19 Maximum DWI gradient std dev = 0.001563499 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.09209 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724879 -0.770511 1.454778 2 6 0 -0.895272 -1.302647 0.017777 3 6 0 -0.895386 1.302676 0.017705 4 6 0 -0.724886 0.770655 1.454724 5 1 0 -1.498333 -1.164400 2.133504 6 1 0 0.243754 -1.153490 1.837109 7 1 0 -1.498268 1.164589 2.133505 8 1 0 0.243785 1.153668 1.836933 9 6 0 -2.053727 -0.671104 -0.706188 10 1 0 -2.749404 -1.295579 -1.247474 11 6 0 -2.053775 0.670982 -0.706228 12 1 0 -2.749499 1.295363 -1.247565 13 1 0 -0.920860 2.405129 0.003849 14 1 0 -0.920676 -2.405110 0.004030 15 6 0 0.432069 0.775360 -0.838593 16 1 0 0.463650 1.283767 -1.813111 17 6 0 0.432035 -0.775357 -0.838548 18 1 0 0.463615 -1.283780 -1.813067 19 8 0 1.667779 -1.159523 -0.187633 20 8 0 1.667833 1.159492 -0.187693 21 6 0 2.320501 -0.000021 0.367638 22 1 0 3.361476 -0.000055 0.013678 23 1 0 2.194116 0.000011 1.459299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541809 0.000000 3 C 2.528310 2.605322 0.000000 4 C 1.541166 2.528326 1.541797 0.000000 5 H 1.101839 2.204336 3.305542 2.191666 0.000000 6 H 1.109549 2.151650 3.261996 2.187880 1.767155 7 H 2.191669 3.305626 2.204346 1.101838 2.328989 8 H 2.187880 3.261942 2.151628 1.109553 2.914854 9 C 2.538797 1.504988 2.400329 2.917880 2.935243 10 H 3.417098 2.244708 3.433510 3.958518 3.607408 11 C 2.917844 2.400317 1.504986 2.538817 3.426546 12 H 3.958481 3.433497 2.244704 3.417124 4.364341 13 H 3.496897 3.707890 1.102835 2.194299 4.196480 14 H 2.194292 1.102841 3.707897 3.496903 2.531345 15 C 2.997965 2.610232 1.665367 2.568632 4.040109 16 H 4.038782 3.447949 2.280181 3.514918 5.041693 17 C 2.568621 1.665253 2.610256 2.997952 3.565216 18 H 3.514936 2.280113 3.447950 4.038774 4.408958 19 O 2.928080 2.575248 3.560112 3.485365 3.925807 20 O 3.485354 3.560035 2.575418 2.928110 4.562130 21 C 3.324134 3.487181 3.487321 3.324167 4.365496 22 H 4.400984 4.451591 4.451741 4.401018 5.428361 23 H 3.018983 3.649551 3.649678 3.019021 3.929960 6 7 8 9 10 6 H 0.000000 7 H 2.914787 0.000000 8 H 2.307158 1.767151 0.000000 9 C 3.461137 3.426683 3.882759 0.000000 10 H 4.300445 4.364492 4.946874 1.080244 0.000000 11 C 3.882769 2.935357 3.461132 1.342086 2.155043 12 H 4.946883 3.607535 4.300460 2.155036 2.590942 13 H 4.169045 2.531358 2.506541 3.354214 4.313308 14 H 2.506516 4.196549 4.168981 2.189746 2.478218 15 C 3.303831 3.565258 2.708691 2.879057 3.818081 16 H 4.394619 4.408980 3.658974 3.374016 4.158928 17 C 2.708795 4.040118 3.303751 2.491465 3.249523 18 H 3.659112 5.041718 4.394540 2.817368 3.262441 19 O 2.475371 4.562130 3.387842 3.789070 4.544587 20 O 3.387876 3.925835 2.475289 4.179704 5.163573 21 C 2.793334 4.365501 2.793309 4.553825 5.476403 22 H 3.791503 5.428367 3.791481 5.503901 6.372733 23 H 2.297219 3.929948 2.297242 4.814966 5.783041 11 12 13 14 15 11 C 0.000000 12 H 1.080245 0.000000 13 H 2.189743 2.478213 0.000000 14 H 3.354209 4.313303 4.810239 0.000000 15 C 2.491553 3.249622 2.279534 3.557431 0.000000 16 H 2.817467 3.262561 2.544733 4.338914 1.099619 17 C 2.879002 3.818028 3.557450 2.279442 1.550717 18 H 3.373934 4.158830 4.338894 2.544697 2.278300 19 O 4.179671 5.163551 4.409587 2.878944 2.386314 20 O 3.789180 4.544734 2.879171 4.409481 1.448564 21 C 4.553869 5.476478 4.052593 4.052393 2.371157 22 H 5.503952 6.372822 4.911558 4.911334 3.147865 23 H 4.815006 5.783111 4.195950 4.195753 2.997712 16 17 18 19 20 16 H 0.000000 17 C 2.278325 0.000000 18 H 2.567547 1.099627 0.000000 19 O 3.172029 1.448563 2.026694 0.000000 20 O 2.026693 2.386305 3.171996 2.319014 0.000000 21 C 3.138739 2.371147 3.138716 1.441810 1.441818 22 H 3.658245 3.147857 3.658216 2.062401 2.062408 23 H 3.918062 2.997703 3.918053 2.081811 2.081815 21 22 23 21 C 0.000000 22 H 1.099507 0.000000 23 H 1.098953 1.858104 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): 1.9647505 1.1493674 1.0606451 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 386.8044721859 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.101095369971 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000603186 0.000159667 -0.003050735 2 6 0.032372326 0.007781612 -0.017384914 3 6 0.032397436 -0.007788766 -0.017396286 4 6 0.000603591 -0.000160813 -0.003050147 5 1 -0.001529700 -0.000344531 -0.002407369 6 1 -0.000849650 -0.000101251 0.001653892 7 1 -0.001530660 0.000344325 -0.002408204 8 1 -0.000849880 0.000101158 0.001655146 9 6 0.003433199 0.000633368 -0.000358276 10 1 -0.001390304 -0.000724160 0.003358360 11 6 0.003435956 -0.000630698 -0.000358313 12 1 -0.001390139 0.000724809 0.003358778 13 1 0.001423536 -0.000425012 -0.000727457 14 1 0.001422107 0.000424584 -0.000727000 15 6 -0.024071770 0.005397665 0.022337514 16 1 -0.000191594 -0.002034070 0.000295258 17 6 -0.024050425 -0.005394117 0.022326127 18 1 -0.000191077 0.002033591 0.000294941 19 8 -0.006302888 0.001242001 -0.002141886 20 8 -0.006312357 -0.001242207 -0.002140964 21 6 -0.006249648 0.000002336 -0.002545763 22 1 -0.000569759 0.000000491 -0.000416268 23 1 -0.000211486 0.000000018 -0.000166434 ------------------------------------------------------------------- Cartesian Forces: Max 0.032397436 RMS 0.008751037 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 = 0.000006465 at pt 19 Maximum DWI gradient std dev = 0.002058023 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 3.34973 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724612 -0.770435 1.452969 2 6 0 -0.878829 -1.298931 0.009039 3 6 0 -0.878930 1.298955 0.008961 4 6 0 -0.724619 0.770578 1.452915 5 1 0 -1.508655 -1.166372 2.117822 6 1 0 0.238046 -1.154401 1.847854 7 1 0 -1.508596 1.166559 2.117817 8 1 0 0.238076 1.154579 1.847687 9 6 0 -2.051606 -0.670805 -0.706098 10 1 0 -2.758264 -1.300274 -1.225832 11 6 0 -2.051652 0.670684 -0.706138 12 1 0 -2.758358 1.300062 -1.225920 13 1 0 -0.911446 2.402791 -0.000889 14 1 0 -0.911272 -2.402775 -0.000704 15 6 0 0.420236 0.777783 -0.827305 16 1 0 0.461889 1.271233 -1.811519 17 6 0 0.420213 -0.777778 -0.827266 18 1 0 0.461858 -1.271248 -1.811477 19 8 0 1.665083 -1.159070 -0.188471 20 8 0 1.665133 1.159040 -0.188530 21 6 0 2.317016 -0.000020 0.366264 22 1 0 3.357669 -0.000052 0.010935 23 1 0 2.192584 0.000011 1.458210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545323 0.000000 3 C 2.528111 2.597886 0.000000 4 C 1.541013 2.528127 1.545314 0.000000 5 H 1.101598 2.204817 3.304797 2.192849 0.000000 6 H 1.109088 2.156279 3.263145 2.188206 1.767481 7 H 2.192852 3.304874 2.204831 1.101597 2.332931 8 H 2.188206 3.263098 2.156260 1.109091 2.917336 9 C 2.536219 1.510420 2.401340 2.915444 2.918031 10 H 3.404768 2.248818 3.436947 3.949662 3.572041 11 C 2.915407 2.401327 1.510421 2.536238 3.412385 12 H 3.949623 3.436934 2.248818 3.404791 4.338855 13 H 3.495421 3.701879 1.104358 2.193756 4.193389 14 H 2.193751 1.104363 3.701884 3.495428 2.524622 15 C 2.984510 2.588394 1.630581 2.551499 4.021707 16 H 4.029029 3.423112 2.261131 3.509271 5.026398 17 C 2.551499 1.630496 2.588411 2.984506 3.541903 18 H 3.509292 2.261081 3.423106 4.029025 4.396966 19 O 2.925065 2.555399 3.543003 3.482581 3.923220 20 O 3.482567 3.542936 2.555550 2.925092 4.560672 21 C 3.320538 3.468171 3.468295 3.320569 4.366245 22 H 4.397496 4.431141 4.431274 4.397528 5.429584 23 H 3.017226 3.636060 3.636176 3.017264 3.936332 6 7 8 9 10 6 H 0.000000 7 H 2.917276 0.000000 8 H 2.308979 1.767478 0.000000 9 C 3.463963 3.412515 3.885419 0.000000 10 H 4.294962 4.339001 4.944782 1.079685 0.000000 11 C 3.885425 2.918137 3.463962 1.341489 2.157326 12 H 4.944786 3.572157 4.294978 2.157320 2.600336 13 H 4.170467 2.524633 2.509316 3.353249 4.315543 14 H 2.509290 4.193456 4.170409 2.190356 2.475445 15 C 3.304996 3.541932 2.707533 2.867595 3.818377 16 H 4.396000 4.396982 3.667899 3.363201 4.162338 17 C 2.707636 4.021724 3.304928 2.477098 3.245700 18 H 3.668031 5.026425 4.395929 2.810675 3.273073 19 O 2.486579 4.560676 3.396360 3.784193 4.545553 20 O 3.396387 3.923245 2.486502 4.174968 5.166300 21 C 2.801753 4.366252 2.801733 4.548051 5.475755 22 H 3.799847 5.429592 3.799828 5.497663 6.373759 23 H 2.303196 3.936325 2.303220 4.811172 5.779768 11 12 13 14 15 11 C 0.000000 12 H 1.079687 0.000000 13 H 2.190352 2.475439 0.000000 14 H 3.353245 4.315539 4.805566 0.000000 15 C 2.477172 3.245786 2.257652 3.545719 0.000000 16 H 2.810768 3.273186 2.538672 4.320064 1.101774 17 C 2.867548 3.818332 3.545735 2.257580 1.555561 18 H 3.363124 4.162247 4.320041 2.538648 2.273511 19 O 4.174937 5.166281 4.400062 2.866995 2.389383 20 O 3.784296 4.545694 2.867208 4.399962 1.450227 21 C 4.548093 5.475827 4.041196 4.041007 2.372205 22 H 5.497712 6.373844 4.898891 4.898680 3.152172 23 H 4.811211 5.779837 4.187758 4.187569 2.994950 16 17 18 19 20 16 H 0.000000 17 C 2.273530 0.000000 18 H 2.542481 1.101780 0.000000 19 O 3.160432 1.450222 2.023483 0.000000 20 O 2.023481 2.389367 3.160400 2.318110 0.000000 21 C 3.130546 2.372190 3.130525 1.440884 1.440892 22 H 3.650075 3.152156 3.650048 2.061052 2.061058 23 H 3.911833 2.994939 3.911824 2.081655 2.081660 21 22 23 21 C 0.000000 22 H 1.099644 0.000000 23 H 1.099013 1.857963 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): 1.9725329 1.1554717 1.0646267 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 387.2930892015 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.106183777401 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=5.22D-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=1.69D-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 0.000296471 0.000078618 -0.003141567 2 6 0.024506081 0.005003203 -0.012803005 3 6 0.024528958 -0.005010434 -0.012813128 4 6 0.000297168 -0.000079957 -0.003141595 5 1 -0.001419205 -0.000209889 -0.002212107 6 1 -0.000858078 -0.000146782 0.001460061 7 1 -0.001420160 0.000209749 -0.002213172 8 1 -0.000858389 0.000146702 0.001461277 9 6 0.003799856 0.000329425 0.000573097 10 1 -0.001093208 -0.000561747 0.003029291 11 6 0.003803633 -0.000326788 0.000572877 12 1 -0.001092818 0.000562482 0.003029707 13 1 0.001313408 -0.000258785 -0.000650264 14 1 0.001311942 0.000258352 -0.000649807 15 6 -0.016809485 0.002996108 0.016653542 16 1 -0.000300270 -0.001674235 0.000236697 17 6 -0.016792172 -0.002993621 0.016643982 18 1 -0.000299695 0.001673987 0.000236326 19 8 -0.006142753 0.000863814 -0.001752468 20 8 -0.006152192 -0.000863266 -0.001751025 21 6 -0.005846276 0.000002516 -0.002234230 22 1 -0.000539514 0.000000534 -0.000381678 23 1 -0.000233302 0.000000017 -0.000152811 ------------------------------------------------------------------- Cartesian Forces: Max 0.024528958 RMS 0.006528955 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 = 0.000006681 at pt 19 Maximum DWI gradient std dev = 0.003133384 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25755 NET REACTION COORDINATE UP TO THIS POINT = 3.60728 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724594 -0.770408 1.450492 2 6 0 -0.862595 -1.296119 0.000759 3 6 0 -0.862679 1.296139 0.000674 4 6 0 -0.724601 0.770551 1.450438 5 1 0 -1.521688 -1.167709 2.098780 6 1 0 0.230282 -1.156048 1.860617 7 1 0 -1.521639 1.167896 2.098764 8 1 0 0.230309 1.156226 1.860461 9 6 0 -2.048484 -0.670605 -0.705178 10 1 0 -2.767763 -1.305125 -1.199807 11 6 0 -2.048527 0.670486 -0.705218 12 1 0 -2.767852 1.304921 -1.199891 13 1 0 -0.899890 2.401233 -0.006482 14 1 0 -0.899730 -2.401220 -0.006294 15 6 0 0.409831 0.779319 -0.816576 16 1 0 0.459012 1.257622 -1.810250 17 6 0 0.409819 -0.779314 -0.816543 18 1 0 0.458986 -1.257638 -1.810211 19 8 0 1.661580 -1.158712 -0.189359 20 8 0 1.661624 1.158682 -0.189417 21 6 0 2.312629 -0.000018 0.364663 22 1 0 3.352826 -0.000047 0.007592 23 1 0 2.190256 0.000012 1.456875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548271 0.000000 3 C 2.528172 2.592258 0.000000 4 C 1.540959 2.528189 1.548264 0.000000 5 H 1.101582 2.202858 3.302558 2.193752 0.000000 6 H 1.108472 2.161729 3.266063 2.189026 1.768122 7 H 2.193755 3.302626 2.202875 1.101581 2.335605 8 H 2.189026 3.266026 2.161713 1.108475 2.920096 9 C 2.531710 1.515239 2.402591 2.911405 2.895998 10 H 3.388885 2.251911 3.440505 3.937860 3.528776 11 C 2.911368 2.402577 1.515243 2.531728 3.393955 12 H 3.937820 3.440491 2.251915 3.388904 4.306745 13 H 3.494683 3.697547 1.105744 2.193733 4.190001 14 H 2.193728 1.105747 3.697551 3.494692 2.517879 15 C 2.971224 2.567986 1.598211 2.535027 4.002622 16 H 4.018242 3.398234 2.242275 3.502893 5.008584 17 C 2.535039 1.598158 2.567995 2.971227 3.518619 18 H 3.502919 2.242247 3.398217 4.018241 4.383078 19 O 2.921253 2.535051 3.526228 3.479202 3.920313 20 O 3.479186 3.526174 2.535179 2.921274 4.558664 21 C 3.316210 3.448819 3.448925 3.316240 4.367224 22 H 4.393264 4.410173 4.410286 4.393294 5.431149 23 H 3.014953 3.622172 3.622275 3.014990 3.943874 6 7 8 9 10 6 H 0.000000 7 H 2.920045 0.000000 8 H 2.312274 1.768119 0.000000 9 C 3.465794 3.394075 3.887507 0.000000 10 H 4.286804 4.306882 4.940842 1.079183 0.000000 11 C 3.887507 2.896091 3.465796 1.341091 2.159852 12 H 4.940838 3.528873 4.286821 2.159846 2.610046 13 H 4.173439 2.517886 2.512542 3.353152 4.318572 14 H 2.512516 4.190064 4.173390 2.191598 2.472942 15 C 3.308360 3.518632 2.709393 2.856222 3.819539 16 H 4.399248 4.383084 3.679226 3.350639 4.165620 17 C 2.709492 4.002646 3.308306 2.463225 3.243516 18 H 3.679348 5.008611 4.399189 2.802341 3.284320 19 O 2.500204 4.558673 3.407233 3.777419 4.545494 20 O 3.407251 3.920335 2.500134 4.168597 5.168240 21 C 2.812552 4.367235 2.812537 4.540215 5.473687 22 H 3.810554 5.431160 3.810538 5.489248 6.373590 23 H 2.311056 3.943874 2.311083 4.805322 5.774365 11 12 13 14 15 11 C 0.000000 12 H 1.079183 0.000000 13 H 2.191593 2.472935 0.000000 14 H 3.353149 4.318569 4.802453 0.000000 15 C 2.463284 3.243587 2.236565 3.533743 0.000000 16 H 2.802423 3.284422 2.531411 4.299717 1.103893 17 C 2.856183 3.819501 3.533754 2.236516 1.558633 18 H 3.350567 4.165536 4.299689 2.531405 2.266920 19 O 4.168569 5.168223 4.389508 2.852656 2.390867 20 O 3.777513 4.545625 2.852850 4.389417 1.450596 21 C 4.540253 5.473754 4.027906 4.027733 2.371356 22 H 5.489292 6.373669 4.883844 4.883652 3.154027 23 H 4.805359 5.774430 4.178072 4.177894 2.990956 16 17 18 19 20 16 H 0.000000 17 C 2.266932 0.000000 18 H 2.515260 1.103897 0.000000 19 O 3.148353 1.450589 2.020688 0.000000 20 O 2.020684 2.390844 3.148320 2.317395 0.000000 21 C 3.122146 2.371336 3.122127 1.439923 1.439930 22 H 3.641488 3.154005 3.641463 2.059517 2.059521 23 H 3.905496 2.990943 3.905488 2.081401 2.081406 21 22 23 21 C 0.000000 22 H 1.099777 0.000000 23 H 1.099046 1.857953 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): 1.9806013 1.1622810 1.0689326 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 387.8259916548 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.109834943706 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=9.27D-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=5.58D-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 -0.000268419 -0.000049522 -0.002882419 2 6 0.015768415 0.001949611 -0.007728176 3 6 0.015785711 -0.001955520 -0.007735090 4 6 -0.000267647 0.000047994 -0.002882909 5 1 -0.001203920 -0.000042155 -0.001832677 6 1 -0.000828314 -0.000167517 0.001171966 7 1 -0.001204771 0.000042036 -0.001833856 8 1 -0.000828708 0.000167449 0.001173031 9 6 0.003752519 0.000066487 0.001553079 10 1 -0.000745330 -0.000332625 0.002505089 11 6 0.003757065 -0.000063859 0.001552649 12 1 -0.000744724 0.000333406 0.002505431 13 1 0.001090133 -0.000070234 -0.000514134 14 1 0.001088762 0.000069883 -0.000513757 15 6 -0.009021108 0.000846482 0.009936848 16 1 -0.000280519 -0.001222009 0.000102662 17 6 -0.009010630 -0.000846335 0.009931044 18 1 -0.000280050 0.001221865 0.000102402 19 8 -0.005399074 0.000350799 -0.001210947 20 8 -0.005407975 -0.000349420 -0.001208961 21 6 -0.005034190 0.000002604 -0.001752205 22 1 -0.000468935 0.000000546 -0.000312183 23 1 -0.000248290 0.000000033 -0.000126888 ------------------------------------------------------------------- Cartesian Forces: Max 0.015785711 RMS 0.004100766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006124 at pt 28 Maximum DWI gradient std dev = 0.005670777 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86447 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725558 -0.770547 1.446985 2 6 0 -0.847035 -1.295356 -0.006460 3 6 0 -0.847100 1.295369 -0.006552 4 6 0 -0.725564 0.770687 1.446930 5 1 0 -1.539420 -1.167317 2.075122 6 1 0 0.218599 -1.158896 1.876645 7 1 0 -1.539385 1.167503 2.075090 8 1 0 0.218620 1.159073 1.876504 9 6 0 -2.043691 -0.670558 -0.702237 10 1 0 -2.778313 -1.309460 -1.167021 11 6 0 -2.043728 0.670442 -0.702279 12 1 0 -2.778392 1.309267 -1.167102 13 1 0 -0.885152 2.401486 -0.013142 14 1 0 -0.885012 -2.401478 -0.012949 15 6 0 0.402466 0.779554 -0.808013 16 1 0 0.455638 1.243027 -1.810627 17 6 0 0.402463 -0.779550 -0.807985 18 1 0 0.455617 -1.243048 -1.810590 19 8 0 1.656889 -1.158708 -0.190202 20 8 0 1.656924 1.158680 -0.190258 21 6 0 2.306754 -0.000015 0.362799 22 1 0 3.346333 -0.000038 0.003576 23 1 0 2.186216 0.000013 1.455208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550060 0.000000 3 C 2.528943 2.590725 0.000000 4 C 1.541234 2.528959 1.550055 0.000000 5 H 1.101978 2.197448 3.298105 2.193821 0.000000 6 H 1.107635 2.168013 3.271935 2.190751 1.769208 7 H 2.193825 3.298162 2.197462 1.101977 2.334820 8 H 2.190751 3.271910 2.168002 1.107637 2.922712 9 C 2.523218 1.518706 2.404304 2.904061 2.866145 10 H 3.367084 2.253205 3.444039 3.920909 3.473694 11 C 2.904025 2.404289 1.518713 2.523233 3.368330 12 H 3.920868 3.444023 2.253211 3.367096 4.263865 13 H 3.495602 3.697044 1.106790 2.194717 4.186319 14 H 2.194714 1.106792 3.697047 3.495612 2.512259 15 C 2.959775 2.551272 1.571566 2.521368 3.984181 16 H 4.007711 3.375703 2.225883 3.497145 4.988895 17 C 2.521389 1.571542 2.551273 2.959784 3.497654 18 H 3.497175 2.225876 3.375676 4.007712 4.368601 19 O 2.916694 2.514372 3.510866 3.475463 3.917673 20 O 3.475443 3.510824 2.514472 2.916706 4.556186 21 C 3.311208 3.429380 3.429465 3.311234 4.368948 22 H 4.388327 4.388882 4.388970 4.388352 5.433639 23 H 3.012019 3.607640 3.607727 3.012054 3.953140 6 7 8 9 10 6 H 0.000000 7 H 2.922673 0.000000 8 H 2.317968 1.769206 0.000000 9 C 3.465121 3.368433 3.887867 0.000000 10 H 4.274114 4.263985 4.933387 1.078836 0.000000 11 C 3.887859 2.866219 3.465126 1.341000 2.162317 12 H 4.933374 3.473765 4.274129 2.162312 2.618727 13 H 4.179220 2.512260 2.516479 3.354775 4.322801 14 H 2.516453 4.186375 4.179182 2.194024 2.471633 15 C 3.316441 3.497652 2.717437 2.845645 3.822331 16 H 4.406971 4.368595 3.695695 3.337212 4.169875 17 C 2.717526 3.984208 3.316405 2.450864 3.244540 18 H 3.695803 4.988918 4.406928 2.793338 3.298014 19 O 2.518042 4.556201 3.422279 3.767594 4.543997 20 O 3.422284 3.917687 2.517980 4.159662 5.168859 21 C 2.827565 4.368961 2.827558 4.528830 5.469268 22 H 3.825449 5.433651 3.825439 5.477237 6.371512 23 H 2.322110 3.953149 2.322142 4.795451 5.765184 11 12 13 14 15 11 C 0.000000 12 H 1.078837 0.000000 13 H 2.194018 2.471623 0.000000 14 H 3.354772 4.322798 4.802963 0.000000 15 C 2.450907 3.244595 2.218207 3.522597 0.000000 16 H 2.793406 3.298100 2.524024 4.279183 1.105834 17 C 2.845611 3.822298 3.522601 2.218180 1.559104 18 H 3.337143 4.169797 4.279148 2.524037 2.258075 19 O 4.159636 5.168844 4.378161 2.834988 2.390005 20 O 3.767674 4.544109 2.835153 4.378082 1.448801 21 C 4.528862 5.469326 4.012082 4.011930 2.367455 22 H 5.477274 6.371579 4.865497 4.865333 3.151634 23 H 4.795482 5.765239 4.166104 4.165943 2.985234 16 17 18 19 20 16 H 0.000000 17 C 2.258083 0.000000 18 H 2.486075 1.105836 0.000000 19 O 3.136417 1.448793 2.018867 0.000000 20 O 2.018861 2.389978 3.136385 2.317387 0.000000 21 C 3.113770 2.367432 3.113754 1.438995 1.439001 22 H 3.632170 3.151609 3.632149 2.057738 2.057741 23 H 3.899444 2.985220 3.899437 2.080912 2.080918 21 22 23 21 C 0.000000 22 H 1.099894 0.000000 23 H 1.099039 1.858254 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): 1.9882923 1.1699947 1.0735290 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 388.3857526714 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000777 0.000000 0.000348 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=911009. 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) = -0.112017198361 A.U. after 11 cycles NFock= 10 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 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=2.28D-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 -0.001079282 -0.000200570 -0.002094593 2 6 0.007494033 -0.000608921 -0.003138175 3 6 0.007503384 0.000605617 -0.003140774 4 6 -0.001078921 0.000198950 -0.002095098 5 1 -0.000827759 0.000121609 -0.001224417 6 1 -0.000730619 -0.000130986 0.000758732 7 1 -0.000828314 -0.000121810 -0.001225432 8 1 -0.000731086 0.000130912 0.000759467 9 6 0.002980981 -0.000138193 0.002442124 10 1 -0.000341066 -0.000034429 0.001713582 11 6 0.002985431 0.000140918 0.002441498 12 1 -0.000340364 0.000035153 0.001713727 13 1 0.000733029 0.000083485 -0.000313295 14 1 0.000731946 -0.000083676 -0.000313103 15 6 -0.002296390 -0.000381779 0.003050862 16 1 -0.000132408 -0.000654135 -0.000055709 17 6 -0.002293725 0.000378908 0.003049958 18 1 -0.000132226 0.000653842 -0.000055691 19 8 -0.003727401 -0.000252635 -0.000499929 20 8 -0.003734806 0.000254778 -0.000497520 21 6 -0.003582861 0.000002411 -0.001015324 22 1 -0.000331028 0.000000480 -0.000181001 23 1 -0.000240548 0.000000069 -0.000079891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503384 RMS 0.001944077 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 = 0.000004009 at pt 33 Maximum DWI gradient std dev = 0.012330454 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25546 NET REACTION COORDINATE UP TO THIS POINT = 4.11993 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729634 -0.771050 1.442566 2 6 0 -0.833755 -1.298248 -0.011587 3 6 0 -0.833802 1.298255 -0.011683 4 6 0 -0.729639 0.771185 1.442510 5 1 0 -1.562620 -1.163777 2.049240 6 1 0 0.201084 -1.162594 1.895381 7 1 0 -1.562602 1.163956 2.049187 8 1 0 0.201095 1.162770 1.895259 9 6 0 -2.037224 -0.670737 -0.694456 10 1 0 -2.788771 -1.310650 -1.129456 11 6 0 -2.037250 0.670630 -0.694499 12 1 0 -2.788830 1.310478 -1.129538 13 1 0 -0.867767 2.404879 -0.019998 14 1 0 -0.867656 -2.404875 -0.019802 15 6 0 0.400955 0.778801 -0.806508 16 1 0 0.454629 1.231807 -1.815104 17 6 0 0.400955 -0.778807 -0.806478 18 1 0 0.454609 -1.231843 -1.815062 19 8 0 1.651650 -1.159671 -0.190535 20 8 0 1.651673 1.159648 -0.190586 21 6 0 2.299488 -0.000009 0.361346 22 1 0 3.338710 -0.000025 0.000912 23 1 0 2.178867 0.000015 1.453714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550272 0.000000 3 C 2.531346 2.596503 0.000000 4 C 1.542235 2.531362 1.550268 0.000000 5 H 1.102794 2.190054 3.292443 2.192272 0.000000 6 H 1.106609 2.173895 3.280801 2.193363 1.770402 7 H 2.192276 3.292485 2.190062 1.102793 2.327734 8 H 2.193364 3.280791 2.173890 1.106610 2.923563 9 C 2.507333 1.519347 2.406519 2.890595 2.827756 10 H 3.338640 2.252082 3.446404 3.897316 3.410151 11 C 2.890562 2.406501 1.519354 2.507342 3.334431 12 H 3.897277 3.446387 2.252084 3.338643 4.210720 13 H 3.499242 3.703293 1.107176 2.197035 4.183285 14 H 2.197034 1.107177 3.703294 3.499252 2.510824 15 C 2.956113 2.543726 1.557628 2.517217 3.972975 16 H 4.003290 3.363597 2.217385 3.496672 4.974060 17 C 2.517239 1.557620 2.543720 2.956124 3.486969 18 H 3.496699 2.217389 3.363566 4.003291 4.359665 19 O 2.913513 2.495689 3.500123 3.473555 3.917670 20 O 3.473528 3.500092 2.495757 2.913512 4.554865 21 C 3.307434 3.411996 3.412059 3.307457 4.372553 22 H 4.384549 4.369784 4.369846 4.384568 5.438106 23 H 3.008993 3.592838 3.592908 3.009026 3.963305 6 7 8 9 10 6 H 0.000000 7 H 2.923539 0.000000 8 H 2.325364 1.770402 0.000000 9 C 3.458207 3.334508 3.883097 0.000000 10 H 4.255678 4.210812 4.919960 1.078674 0.000000 11 C 3.883082 2.827804 3.458213 1.341367 2.163202 12 H 4.919940 3.410190 4.255687 2.163197 2.621128 13 H 4.187837 2.510819 2.520617 3.358859 4.327390 14 H 2.520594 4.183327 4.187813 2.197790 2.473731 15 C 3.333041 3.486961 2.736224 2.838738 3.826807 16 H 4.423250 4.359652 3.719656 3.329393 4.177780 17 C 2.736290 3.972997 3.333024 2.443142 3.249850 18 H 3.719739 4.974074 4.423225 2.789235 3.315989 19 O 2.540708 4.554889 3.442147 3.755101 4.541114 20 O 3.442132 3.917673 2.540656 4.148753 5.167339 21 C 2.847485 4.372569 2.847490 4.513498 5.461745 22 H 3.845163 5.438120 3.845162 5.462056 6.367221 23 H 2.336312 3.963324 2.336352 4.779117 5.750482 11 12 13 14 15 11 C 0.000000 12 H 1.078674 0.000000 13 H 2.197785 2.473717 0.000000 14 H 3.358854 4.327387 4.809754 0.000000 15 C 2.443172 3.249887 2.207348 3.516258 0.000000 16 H 2.789289 3.316055 2.519371 4.265795 1.106961 17 C 2.838706 3.826775 3.516257 2.207336 1.557608 18 H 3.329328 4.177708 4.265756 2.519394 2.250055 19 O 4.148730 5.167323 4.368359 2.815420 2.387746 20 O 3.755159 4.541195 2.815542 4.368296 1.445233 21 C 4.513520 5.461785 3.995048 3.994930 2.361112 22 H 5.462080 6.367267 4.845457 4.845333 3.144662 23 H 4.779140 5.750523 4.151767 4.151632 2.979274 16 17 18 19 20 16 H 0.000000 17 C 2.250061 0.000000 18 H 2.463650 1.106960 0.000000 19 O 3.129097 1.445227 2.019209 0.000000 20 O 2.019203 2.387724 3.129075 2.319319 0.000000 21 C 3.107701 2.361095 3.107691 1.438431 1.438435 22 H 3.623982 3.144644 3.623972 2.056114 2.056115 23 H 3.895571 2.979262 3.895566 2.079996 2.080000 21 22 23 21 C 0.000000 22 H 1.099952 0.000000 23 H 1.099008 1.858997 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): 1.9929440 1.1775263 1.0774332 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 388.8266768343 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.113071148055 A.U. after 11 cycles NFock= 10 Conv=0.40D-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 -0.001479213 -0.000222554 -0.000925436 2 6 0.002632317 -0.001048586 -0.000906653 3 6 0.002636188 0.001047393 -0.000907136 4 6 -0.001479530 0.000221073 -0.000925539 5 1 -0.000350703 0.000134226 -0.000572270 6 1 -0.000518935 -0.000021374 0.000307132 7 1 -0.000350848 -0.000134537 -0.000572854 8 1 -0.000519405 0.000021256 0.000307431 9 6 0.001356275 -0.000173126 0.002466309 10 1 -0.000023346 0.000148767 0.000820712 11 6 0.001359089 0.000175861 0.002465547 12 1 -0.000022890 -0.000148203 0.000820587 13 1 0.000341118 0.000082308 -0.000120174 14 1 0.000340435 -0.000082404 -0.000120165 15 6 0.000413016 -0.000182664 -0.000910059 16 1 0.000031538 -0.000140282 -0.000114932 17 6 0.000412658 0.000178832 -0.000908509 18 1 0.000031499 0.000139756 -0.000114747 19 8 -0.001390943 -0.000459608 0.000027551 20 8 -0.001395870 0.000461740 0.000029692 21 6 -0.001698654 0.000001745 -0.000132015 22 1 -0.000139160 0.000000301 0.000000592 23 1 -0.000184636 0.000000083 -0.000015064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636188 RMS 0.000872647 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 = 0.000000698 at pt 31 Maximum DWI gradient std dev = 0.025654992 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37130 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737198 -0.771652 1.438635 2 6 0 -0.823410 -1.301778 -0.015709 3 6 0 -0.823440 1.301780 -0.015808 4 6 0 -0.737206 0.771778 1.438577 5 1 0 -1.585118 -1.160588 2.027842 6 1 0 0.181830 -1.164553 1.911357 7 1 0 -1.585120 1.160752 2.027769 8 1 0 0.181827 1.164724 1.911254 9 6 0 -2.033023 -0.670966 -0.681889 10 1 0 -2.797728 -1.308907 -1.095842 11 6 0 -2.033037 0.670875 -0.681938 12 1 0 -2.797761 1.308764 -1.095935 13 1 0 -0.851955 2.408515 -0.025884 14 1 0 -0.851883 -2.408516 -0.025690 15 6 0 0.403983 0.778575 -0.813033 16 1 0 0.458613 1.229406 -1.822611 17 6 0 0.403982 -0.778601 -0.812995 18 1 0 0.458591 -1.229477 -1.822554 19 8 0 1.649065 -1.160867 -0.190732 20 8 0 1.649070 1.160852 -0.190776 21 6 0 2.292986 0.000000 0.362842 22 1 0 3.333685 -0.000008 0.006678 23 1 0 2.166844 0.000021 1.454615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550349 0.000000 3 C 2.534159 2.603558 0.000000 4 C 1.543430 2.534170 1.550346 0.000000 5 H 1.103361 2.185460 3.289364 2.190942 0.000000 6 H 1.105644 2.177825 3.287450 2.194886 1.770788 7 H 2.190944 3.289386 2.185464 1.103361 2.321340 8 H 2.194887 3.287449 2.177823 1.105645 2.922801 9 C 2.487152 1.518184 2.408003 2.873505 2.789802 10 H 3.310287 2.250482 3.446733 3.872762 3.354076 11 C 2.873485 2.407991 1.518188 2.487156 3.301181 12 H 3.872738 3.446721 2.250482 3.310286 4.162474 13 H 3.503063 3.710417 1.107149 2.199256 4.182561 14 H 2.199255 1.107149 3.710418 3.503070 2.512360 15 C 2.962348 2.543637 1.554310 2.524304 3.973342 16 H 4.008731 3.363833 2.216627 3.503535 4.971408 17 C 2.524317 1.554307 2.543631 2.962358 3.488953 18 H 3.503551 2.216629 3.363807 4.008732 4.359707 19 O 2.915575 2.482665 3.494068 3.476213 3.921991 20 O 3.476179 3.494045 2.482696 2.915559 4.557556 21 C 3.306780 3.398507 3.398546 3.306798 4.377086 22 H 4.383837 4.356208 4.356242 4.383851 5.443039 23 H 3.004861 3.577450 3.577501 3.004891 3.968982 6 7 8 9 10 6 H 0.000000 7 H 2.922790 0.000000 8 H 2.329276 1.770789 0.000000 9 C 3.445886 3.301220 3.872946 0.000000 10 H 4.235782 4.162521 4.902981 1.078471 0.000000 11 C 3.872933 2.789825 3.445889 1.341841 2.162315 12 H 4.902965 3.354093 4.235785 2.162312 2.617671 13 H 4.193856 2.512357 2.523534 3.362807 4.330135 14 H 2.523521 4.182583 4.193847 2.201084 2.478040 15 C 3.353714 3.488946 2.760471 2.838550 3.832559 16 H 4.444116 4.359700 3.744668 3.334802 4.192252 17 C 2.760508 3.973356 3.353714 2.442901 3.257633 18 H 3.744717 4.971412 4.444111 2.796639 3.337369 19 O 2.563508 4.557589 3.461143 3.746867 4.540387 20 O 3.461107 3.921980 2.563463 4.141805 5.166513 21 C 2.865495 4.377103 2.865511 4.500668 5.454939 22 H 3.862403 5.443052 3.862411 5.452143 6.365767 23 H 2.346300 3.969009 2.346347 4.759596 5.732809 11 12 13 14 15 11 C 0.000000 12 H 1.078471 0.000000 13 H 2.201081 2.478028 0.000000 14 H 3.362802 4.330132 4.817031 0.000000 15 C 2.442919 3.257653 2.203109 3.514919 0.000000 16 H 2.796679 3.337413 2.517163 4.263895 1.107015 17 C 2.838524 3.832533 3.514916 2.203104 1.557176 18 H 3.334750 4.192192 4.263865 2.517180 2.248197 19 O 4.141792 5.166502 4.361510 2.799751 2.387242 20 O 3.746896 4.540429 2.799817 4.361468 1.443461 21 C 4.500680 5.454961 3.980290 3.980214 2.357370 22 H 5.452154 6.365790 4.829247 4.829175 3.140266 23 H 4.759612 5.732837 4.135924 4.135827 2.975912 16 17 18 19 20 16 H 0.000000 17 C 2.248200 0.000000 18 H 2.458884 1.107015 0.000000 19 O 3.129475 1.443458 2.021084 0.000000 20 O 2.021082 2.387232 3.129475 2.321719 0.000000 21 C 3.106858 2.357361 3.106860 1.438294 1.438297 22 H 3.622679 3.140260 3.622686 2.055361 2.055362 23 H 3.894824 2.975902 3.894821 2.079164 2.079165 21 22 23 21 C 0.000000 22 H 1.099958 0.000000 23 H 1.099036 1.859581 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): 1.9944566 1.1819229 1.0791019 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 389.0021630086 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000896 0.000000 0.000422 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=911009. 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) = -0.113523928415 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000686257 -0.000097038 -0.000245466 2 6 0.000748528 -0.000188936 -0.000373096 3 6 0.000750011 0.000188545 -0.000373254 4 6 -0.000686576 0.000096102 -0.000245530 5 1 -0.000057082 0.000044356 -0.000201502 6 1 -0.000236693 0.000021201 0.000056771 7 1 -0.000057031 -0.000044577 -0.000201800 8 1 -0.000237024 -0.000021315 0.000056819 9 6 0.000069791 -0.000078371 0.001138528 10 1 0.000024360 0.000080152 0.000306000 11 6 0.000070756 0.000080191 0.001137999 12 1 0.000024447 -0.000079785 0.000305830 13 1 0.000100564 0.000001220 -0.000040227 14 1 0.000100227 -0.000001309 -0.000040273 15 6 0.000356002 -0.000023296 -0.000713491 16 1 0.000043383 0.000001636 -0.000052259 17 6 0.000356068 0.000021161 -0.000712545 18 1 0.000043370 -0.000001952 -0.000052160 19 8 -0.000012765 -0.000058310 -0.000136256 20 8 -0.000015288 0.000059274 -0.000135477 21 6 -0.000546207 0.000000869 0.000397689 22 1 -0.000026766 0.000000138 0.000106399 23 1 -0.000125816 0.000000043 0.000017299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138528 RMS 0.000327776 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 = 0.000000095 at pt 21 Maximum DWI gradient std dev = 0.038373495 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25374 NET REACTION COORDINATE UP TO THIS POINT = 4.62505 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741295 -0.771967 1.435731 2 6 0 -0.817476 -1.302429 -0.019360 3 6 0 -0.817492 1.302427 -0.019460 4 6 0 -0.741307 0.772078 1.435673 5 1 0 -1.596608 -1.159550 2.015443 6 1 0 0.171049 -1.165754 1.918940 7 1 0 -1.596627 1.159693 2.015353 8 1 0 0.171031 1.165916 1.918853 9 6 0 -2.034275 -0.671045 -0.670865 10 1 0 -2.807553 -1.308379 -1.069137 11 6 0 -2.034282 0.670977 -0.670917 12 1 0 -2.807566 1.308271 -1.069240 13 1 0 -0.842899 2.409208 -0.031004 14 1 0 -0.842868 -2.409212 -0.030818 15 6 0 0.407261 0.778447 -0.819228 16 1 0 0.462257 1.230130 -1.828293 17 6 0 0.407263 -0.778496 -0.819181 18 1 0 0.462242 -1.230240 -1.828220 19 8 0 1.652362 -1.159936 -0.196152 20 8 0 1.652349 1.159927 -0.196197 21 6 0 2.282965 0.000010 0.374995 22 1 0 3.332032 0.000009 0.043847 23 1 0 2.130063 0.000032 1.463669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550640 0.000000 3 C 2.535053 2.604856 0.000000 4 C 1.544045 2.535055 1.550640 0.000000 5 H 1.103561 2.183548 3.287731 2.190630 0.000000 6 H 1.104957 2.180108 3.290368 2.195708 1.770300 7 H 2.190631 3.287732 2.183549 1.103561 2.319243 8 H 2.195708 3.290372 2.180108 1.104958 2.922613 9 C 2.473808 1.517795 2.408211 2.862145 2.765219 10 H 3.291128 2.249993 3.446516 3.856391 3.317103 11 C 2.862144 2.408209 1.517795 2.473808 3.280079 12 H 3.856390 3.446514 2.249993 3.291127 4.131807 13 H 3.504498 3.711743 1.107133 2.200376 4.182351 14 H 2.200376 1.107133 3.711743 3.504499 2.513356 15 C 2.967794 2.543583 1.553771 2.530578 3.975762 16 H 4.013824 3.365087 2.216950 3.508825 4.972304 17 C 2.530583 1.553771 2.543583 2.967803 3.492247 18 H 3.508830 2.216949 3.365075 4.013826 4.360917 19 O 2.922867 2.480254 3.492081 3.482123 3.930261 20 O 3.482087 3.492063 2.480253 2.922843 4.563665 21 C 3.296552 3.385942 3.385959 3.296566 4.368837 22 H 4.373245 4.349570 4.349580 4.373255 5.433531 23 H 2.973459 3.547361 3.547391 2.973483 3.941720 6 7 8 9 10 6 H 0.000000 7 H 2.922614 0.000000 8 H 2.331669 1.770301 0.000000 9 C 3.437336 3.280077 3.865804 0.000000 10 H 4.221495 4.131804 4.891031 1.078320 0.000000 11 C 3.865802 2.765219 3.437336 1.342022 2.162031 12 H 4.891029 3.317102 4.221494 2.162030 2.616651 13 H 4.196514 2.513359 2.525030 3.364039 4.331055 14 H 2.525030 4.182350 4.196516 2.202347 2.479904 15 C 3.366494 3.492244 2.775433 2.843262 3.840876 16 H 4.457221 4.360916 3.758995 3.344665 4.208563 17 C 2.775441 3.975768 3.366508 2.448397 3.267765 18 H 3.759011 4.972301 4.457233 2.807983 3.357658 19 O 2.582235 4.563701 3.475223 3.749088 4.546975 20 O 3.475176 3.930241 2.582203 4.143545 5.171584 21 C 2.864082 4.368853 2.864106 4.492516 5.450759 22 H 3.855748 5.433542 3.855764 5.455124 6.375352 23 H 2.324664 3.941749 2.324712 4.727398 5.701499 11 12 13 14 15 11 C 0.000000 12 H 1.078320 0.000000 13 H 2.202346 2.479902 0.000000 14 H 3.364039 4.331055 4.818420 0.000000 15 C 2.448403 3.267772 2.200813 3.513628 0.000000 16 H 2.808003 3.357680 2.514738 4.263693 1.106912 17 C 2.843254 3.840866 3.513628 2.200813 1.556943 18 H 3.344638 4.208531 4.263679 2.514744 2.248536 19 O 4.143548 5.171585 4.358026 2.795389 2.386594 20 O 3.749090 4.546982 2.795398 4.358005 1.443585 21 C 4.492522 5.450768 3.967379 3.967350 2.355929 22 H 5.455127 6.375357 4.820777 4.820758 3.147245 23 H 4.727409 5.701517 4.108124 4.108073 2.964051 16 17 18 19 20 16 H 0.000000 17 C 2.248535 0.000000 18 H 2.460370 1.106913 0.000000 19 O 3.129322 1.443584 2.021133 0.000000 20 O 2.021135 2.386594 3.129338 2.319864 0.000000 21 C 3.111696 2.355926 3.111705 1.438521 1.438522 22 H 3.640565 3.147247 3.640583 2.055325 2.055327 23 H 3.889953 2.964043 3.889953 2.080560 2.080559 21 22 23 21 C 0.000000 22 H 1.100090 0.000000 23 H 1.099360 1.860275 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): 1.9962172 1.1828897 1.0794380 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 389.0501647611 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000869 0.000000 0.000796 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113644967442 A.U. after 10 cycles NFock= 9 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 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 0.000041137 -0.000018434 0.000010645 2 6 0.000009128 0.000009737 -0.000025701 3 6 0.000009260 -0.000009782 -0.000025578 4 6 0.000041150 0.000018312 0.000010738 5 1 0.000028513 0.000008586 -0.000017733 6 1 -0.000028738 0.000006683 -0.000010618 7 1 0.000028599 -0.000008643 -0.000017801 8 1 -0.000028849 -0.000006735 -0.000010642 9 6 -0.000037793 -0.000035521 0.000075701 10 1 0.000053477 0.000035546 0.000051350 11 6 -0.000037701 0.000035687 0.000075731 12 1 0.000053420 -0.000035454 0.000051320 13 1 0.000000299 -0.000007658 -0.000000931 14 1 0.000000267 0.000007615 -0.000000960 15 6 0.000020264 0.000000835 -0.000069218 16 1 -0.000001832 -0.000000042 -0.000005485 17 6 0.000020348 -0.000001014 -0.000069108 18 1 -0.000001808 0.000000023 -0.000005469 19 8 0.000185554 0.000140619 -0.000152843 20 8 0.000185506 -0.000140437 -0.000153252 21 6 -0.000288447 0.000000064 0.000321536 22 1 -0.000181407 0.000000017 0.000130100 23 1 -0.000070347 -0.000000004 -0.000161782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321536 RMS 0.000082884 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 = 0.000000230 at pt 16 Maximum DWI gradient std dev = 0.135740602 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22606 NET REACTION COORDINATE UP TO THIS POINT = 4.85110 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737957 -0.772022 1.435654 2 6 0 -0.815601 -1.302374 -0.019458 3 6 0 -0.815611 1.302369 -0.019550 4 6 0 -0.737965 0.772121 1.435600 5 1 0 -1.593406 -1.159184 2.015525 6 1 0 0.173596 -1.166737 1.919191 7 1 0 -1.593419 1.159315 2.015442 8 1 0 0.173584 1.166879 1.919110 9 6 0 -2.034262 -0.671051 -0.667453 10 1 0 -2.808697 -1.308381 -1.063083 11 6 0 -2.034267 0.670990 -0.667501 12 1 0 -2.808707 1.308286 -1.063176 13 1 0 -0.840983 2.409155 -0.031050 14 1 0 -0.840964 -2.409161 -0.030879 15 6 0 0.407219 0.778704 -0.822450 16 1 0 0.460217 1.230887 -1.831302 17 6 0 0.407222 -0.778756 -0.822399 18 1 0 0.460217 -1.231006 -1.831222 19 8 0 1.655916 -1.157916 -0.204723 20 8 0 1.655907 1.157911 -0.204791 21 6 0 2.267262 0.000017 0.391861 22 1 0 3.327089 0.000012 0.096918 23 1 0 2.076502 0.000048 1.474918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550694 0.000000 3 C 2.535103 2.604743 0.000000 4 C 1.544143 2.535104 1.550694 0.000000 5 H 1.103602 2.183264 3.287208 2.190441 0.000000 6 H 1.104779 2.180658 3.291463 2.196355 1.769643 7 H 2.190441 3.287207 2.183264 1.103602 2.318499 8 H 2.196355 3.291465 2.180658 1.104779 2.922690 9 C 2.472582 1.517762 2.408168 2.861112 2.762427 10 H 3.289275 2.249805 3.446356 3.854846 3.313158 11 C 2.861112 2.408168 1.517762 2.472582 3.277579 12 H 3.854846 3.446355 2.249805 3.289275 4.128410 13 H 3.504529 3.711634 1.107136 2.200353 4.181824 14 H 2.200353 1.107136 3.711634 3.504529 2.513242 15 C 2.969043 2.543810 1.553765 2.531853 3.976432 16 H 4.015006 3.365695 2.217046 3.509809 4.972715 17 C 2.531854 1.553765 2.543810 2.969046 3.493001 18 H 3.509810 2.217046 3.365692 4.015007 4.361191 19 O 2.927522 2.482657 3.492240 3.485164 3.935429 20 O 3.485153 3.492234 2.482657 2.927514 4.566921 21 C 3.273667 3.371862 3.371867 3.273672 4.345664 22 H 4.348890 4.344149 4.344152 4.348894 5.407038 23 H 2.918701 3.506241 3.506251 2.918710 3.886426 6 7 8 9 10 6 H 0.000000 7 H 2.922691 0.000000 8 H 2.333616 1.769643 0.000000 9 C 3.436724 3.277577 3.865602 0.000000 10 H 4.219964 4.128406 4.890234 1.078176 0.000000 11 C 3.865602 2.762425 3.436724 1.342041 2.161975 12 H 4.890234 3.313157 4.219963 2.161975 2.616666 13 H 4.197596 2.513243 2.525019 3.364013 4.330942 14 H 2.525020 4.181822 4.197598 2.202320 2.479745 15 C 3.369854 3.493000 2.778744 2.843702 3.841346 16 H 4.460600 4.361191 3.761895 3.345794 4.209970 17 C 2.778746 3.976434 3.369860 2.448766 3.268114 18 H 3.761898 4.972713 4.460605 2.808974 3.358843 19 O 2.590051 4.566932 3.480323 3.750810 4.548868 20 O 3.480306 3.935423 2.590042 4.144454 5.172229 21 C 2.842092 4.345670 2.842102 4.480579 5.440049 22 H 3.824460 5.407042 3.824468 5.456983 6.380075 23 H 2.275921 3.886436 2.275939 4.683856 5.658499 11 12 13 14 15 11 C 0.000000 12 H 1.078176 0.000000 13 H 2.202320 2.479744 0.000000 14 H 3.364013 4.330942 4.818316 0.000000 15 C 2.448767 3.268116 2.200612 3.513833 0.000000 16 H 2.808980 3.358850 2.514427 4.264334 1.106825 17 C 2.843699 3.841344 3.513834 2.200612 1.557460 18 H 3.345786 4.209960 4.264330 2.514429 2.249303 19 O 4.144456 5.172229 4.357599 2.798258 2.385651 20 O 3.750810 4.548870 2.798260 4.357592 1.443788 21 C 4.480581 5.440052 3.955248 3.955239 2.353862 22 H 5.456984 6.380077 4.815929 4.815923 3.158677 23 H 4.683860 5.658505 4.072279 4.072263 2.944607 16 17 18 19 20 16 H 0.000000 17 C 2.249302 0.000000 18 H 2.461893 1.106825 0.000000 19 O 3.127593 1.443787 2.020034 0.000000 20 O 2.020034 2.385651 3.127599 2.315827 0.000000 21 C 3.118158 2.353861 3.118161 1.438911 1.438912 22 H 3.667702 3.158677 3.667708 2.055384 2.055385 23 H 3.880520 2.944605 3.880519 2.083019 2.083019 21 22 23 21 C 0.000000 22 H 1.100101 0.000000 23 H 1.099728 1.860873 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): 1.9947798 1.1846498 1.0819516 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 389.1591488900 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000548 0.000000 0.000829 Rot= 1.000000 0.000000 0.000216 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113670883363 A.U. after 10 cycles NFock= 9 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 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 -0.000004635 -0.000003604 0.000000297 2 6 0.000007028 0.000000089 -0.000002015 3 6 0.000007068 -0.000000099 -0.000001990 4 6 -0.000004620 0.000003544 0.000000319 5 1 0.000000769 0.000000232 0.000000020 6 1 0.000005831 -0.000000164 0.000001658 7 1 0.000000772 -0.000000235 0.000000024 8 1 0.000005847 0.000000154 0.000001663 9 6 0.000001123 -0.000001230 0.000009737 10 1 0.000002105 0.000001225 0.000002447 11 6 0.000001147 0.000001258 0.000009727 12 1 0.000002110 -0.000001223 0.000002453 13 1 0.000000026 -0.000000550 0.000000002 14 1 0.000000021 0.000000547 -0.000000002 15 6 0.000029201 0.000007941 -0.000013708 16 1 -0.000003566 -0.000003702 -0.000000018 17 6 0.000029161 -0.000007900 -0.000013674 18 1 -0.000003550 0.000003690 -0.000000026 19 8 0.000132623 0.000210895 0.000147047 20 8 0.000132713 -0.000211114 0.000147044 21 6 -0.000008108 0.000000185 -0.000016374 22 1 -0.000366634 0.000000028 0.000087257 23 1 0.000033570 0.000000030 -0.000361888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366634 RMS 0.000080278 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 = 0.000000656 at pt 39 Maximum DWI gradient std dev = 0.545072000 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25405 NET REACTION COORDINATE UP TO THIS POINT = 5.10515 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000242 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722194 -0.770290 1.453058 2 6 0 -1.130317 -1.358590 0.126994 3 6 0 -1.130468 1.358594 0.126935 4 6 0 -0.722201 0.770440 1.452999 5 1 0 -1.439175 -1.141299 2.216110 6 1 0 0.269390 -1.160778 1.757036 7 1 0 -1.439065 1.141512 2.216127 8 1 0 0.269420 1.160976 1.756807 9 6 0 -2.040890 -0.708928 -0.680375 10 1 0 -2.629834 -1.245713 -1.417398 11 6 0 -2.040937 0.708793 -0.680414 12 1 0 -2.629898 1.245470 -1.417507 13 1 0 -0.954851 2.429560 0.028719 14 1 0 -0.954698 -2.429577 0.028954 15 6 0 0.622400 0.693256 -0.986754 16 1 0 0.332407 1.423363 -1.718124 17 6 0 0.622290 -0.693229 -0.986664 18 1 0 0.332403 -1.423294 -1.718139 19 8 0 1.677929 -1.165386 -0.178610 20 8 0 1.678012 1.165363 -0.178664 21 6 0 2.342910 -0.000027 0.379028 22 1 0 3.384738 -0.000057 0.031885 23 1 0 2.199561 -0.000018 1.467118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507019 0.000000 3 C 2.541149 2.717184 0.000000 4 C 1.540730 2.541184 1.507002 0.000000 5 H 1.110836 2.122973 3.272525 2.179710 0.000000 6 H 1.108207 2.157625 3.311203 2.192097 1.769271 7 H 2.179716 3.272661 2.122988 1.110834 2.282811 8 H 2.192111 3.311158 2.157596 1.108210 2.903571 9 C 2.508837 1.379510 2.399014 2.911831 2.989754 10 H 3.479172 2.155560 3.378680 3.992883 3.825042 11 C 2.911782 2.399001 1.379496 2.508848 3.489242 12 H 3.992840 3.378661 2.155549 3.479191 4.507512 13 H 3.510258 3.793484 1.089704 2.198950 4.215481 14 H 2.198946 1.089709 3.793512 3.510280 2.584188 15 C 3.146837 2.919336 2.180717 2.786809 4.227768 16 H 3.997586 3.644624 2.355513 3.405074 5.019381 17 C 2.786723 2.180498 2.919288 3.146735 3.835122 18 H 3.405155 2.355473 3.644611 3.997596 4.323924 19 O 2.928999 2.831425 3.788262 3.488580 3.930852 20 O 3.488590 3.788202 2.831658 2.929046 4.557684 21 C 3.337920 3.737983 3.738149 3.337954 4.356780 22 H 4.413603 4.715971 4.716148 4.413636 5.416956 23 H 3.021618 3.837934 3.838100 3.021671 3.886375 6 7 8 9 10 6 H 0.000000 7 H 2.903467 0.000000 8 H 2.321754 1.769258 0.000000 9 C 3.388589 3.489419 3.843687 0.000000 10 H 4.299970 4.507691 4.926804 1.085447 0.000000 11 C 3.843704 2.989891 3.388549 1.417721 2.170262 12 H 4.926827 3.825204 4.299936 2.170245 2.491183 13 H 4.168497 2.584238 2.468690 3.395939 4.290041 14 H 2.468706 4.215567 4.168454 2.154899 2.509889 15 C 3.330231 3.835234 2.805438 3.025409 3.810785 16 H 4.331107 4.323874 3.485392 3.355015 3.998659 17 C 2.805536 4.227686 3.330049 2.680781 3.326722 18 H 3.485645 5.019439 4.331012 2.686967 2.982756 19 O 2.393894 4.557652 3.337918 3.780177 4.483065 20 O 3.337976 3.930873 2.393783 4.194629 5.089723 21 C 2.746950 4.356762 2.746919 4.565368 5.432041 22 H 3.745507 5.416934 3.745473 5.517903 6.310877 23 H 2.270898 3.886349 2.270963 4.805800 5.761532 11 12 13 14 15 11 C 0.000000 12 H 1.085451 0.000000 13 H 2.154876 2.509865 0.000000 14 H 3.395950 4.290048 4.859136 0.000000 15 C 2.680942 3.326850 2.556102 3.642936 0.000000 16 H 2.687046 2.982829 2.391846 4.421998 1.073338 17 C 3.025266 3.810631 3.642827 2.556027 1.386485 18 H 3.354908 3.998488 4.421879 2.391980 2.258053 19 O 4.194558 5.089643 4.460734 2.927796 2.285123 20 O 3.780316 4.483217 2.927997 4.460701 1.410748 21 C 4.565409 5.432092 4.111063 4.110898 2.303510 22 H 5.517952 6.310937 4.973438 4.973257 3.024702 23 H 4.805844 5.761596 4.233457 4.233252 2.998259 16 17 18 19 20 16 H 0.000000 17 C 2.258103 0.000000 18 H 2.846657 1.073351 0.000000 19 O 3.298811 1.410765 2.060850 0.000000 20 O 2.060862 2.285121 3.298755 2.330749 0.000000 21 C 3.235152 2.303514 3.235110 1.453004 1.453012 22 H 3.795442 3.024740 3.795383 2.077378 2.077366 23 H 3.957025 2.998228 3.957000 2.082931 2.082961 21 22 23 21 C 0.000000 22 H 1.098142 0.000000 23 H 1.097492 1.861328 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): 1.8963267 1.0945932 1.0204236 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 383.2018086989 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= 0.006329 0.000000 -0.004123 Rot= 1.000000 0.000000 -0.000283 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.643726374830E-02 A.U. after 18 cycles NFock= 17 Conv=0.87D-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=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=7.74D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=5.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.60D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=4.43D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.17D-08 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.35D-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 0.000090713 0.000040235 -0.000507827 2 6 -0.010252246 -0.003152194 0.005039423 3 6 -0.010245641 0.003159893 0.005031201 4 6 0.000091516 -0.000042025 -0.000507306 5 1 0.000174362 0.000068993 0.000184140 6 1 0.000034184 -0.000032510 -0.000283582 7 1 0.000173016 -0.000069185 0.000182698 8 1 0.000034937 0.000030940 -0.000282332 9 6 0.000577376 -0.002800027 0.001066211 10 1 0.000439552 0.000171590 -0.000420114 11 6 0.000571561 0.002798056 0.001059011 12 1 0.000439305 -0.000170401 -0.000418937 13 1 -0.000154746 0.000061894 0.000155040 14 1 -0.000150745 -0.000058087 0.000150129 15 6 0.009016717 -0.002876024 -0.007075614 16 1 -0.000743799 0.000111640 0.000963147 17 6 0.009033944 0.002867081 -0.007095136 18 1 -0.000746088 -0.000112383 0.000965520 19 8 0.000373040 -0.000288458 0.000622821 20 8 0.000373345 0.000290108 0.000623468 21 6 0.000789567 -0.000000568 0.000486599 22 1 0.000051541 -0.000000967 0.000034260 23 1 0.000028589 0.000002398 0.000027180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010252246 RMS 0.002914050 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 = 0.000019727 at pt 19 Maximum DWI gradient std dev = 0.028594189 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.25762 # 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 -0.722145 -0.770236 1.452396 2 6 0 -1.146700 -1.363251 0.134558 3 6 0 -1.146843 1.363264 0.134489 4 6 0 -0.722151 0.770383 1.452335 5 1 0 -1.435690 -1.140058 2.220142 6 1 0 0.270366 -1.161183 1.751760 7 1 0 -1.435599 1.140268 2.220137 8 1 0 0.270395 1.161364 1.751547 9 6 0 -2.039748 -0.713548 -0.678450 10 1 0 -2.622395 -1.243145 -1.425580 11 6 0 -2.039800 0.713415 -0.678494 12 1 0 -2.622474 1.242912 -1.425676 13 1 0 -0.958554 2.431580 0.032001 14 1 0 -0.958342 -2.431568 0.032180 15 6 0 0.636609 0.687978 -0.997604 16 1 0 0.318178 1.429005 -1.704518 17 6 0 0.636526 -0.687962 -0.997541 18 1 0 0.318147 -1.428964 -1.704517 19 8 0 1.678512 -1.165760 -0.177858 20 8 0 1.678593 1.165737 -0.177913 21 6 0 2.344157 -0.000026 0.379764 22 1 0 3.385900 -0.000068 0.032547 23 1 0 2.200165 0.000005 1.467682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506190 0.000000 3 C 2.543437 2.726515 0.000000 4 C 1.540620 2.543457 1.506184 0.000000 5 H 1.111462 2.117307 3.271086 2.179094 0.000000 6 H 1.107942 2.159687 3.316155 2.192189 1.769309 7 H 2.179099 3.271194 2.117319 1.111460 2.280326 8 H 2.192193 3.316096 2.159677 1.107945 2.902904 9 C 2.505952 1.371362 2.402353 2.911762 2.991427 10 H 3.480996 2.150845 3.377045 3.993447 3.835385 11 C 2.911723 2.402337 1.371356 2.505968 3.493194 12 H 3.993409 3.377029 2.150833 3.481014 4.514310 13 H 3.510704 3.800876 1.089612 2.198365 4.215711 14 H 2.198368 1.089615 3.800888 3.510714 2.585157 15 C 3.158338 2.944405 2.217734 2.802716 4.241465 16 H 3.985604 3.650310 2.352138 3.388479 5.007903 17 C 2.802668 2.217557 2.944388 3.158269 3.853823 18 H 3.388543 2.352083 3.650298 3.985606 4.308405 19 O 2.928706 2.849286 3.804754 3.488461 3.930562 20 O 3.488473 3.804694 2.849509 2.928751 4.556985 21 C 3.338558 3.755608 3.755769 3.338590 4.355905 22 H 4.414200 4.734252 4.734430 4.414235 5.415984 23 H 3.022151 3.851907 3.852056 3.022192 3.883990 6 7 8 9 10 6 H 0.000000 7 H 2.902821 0.000000 8 H 2.322547 1.769305 0.000000 9 C 3.382740 3.493342 3.841477 0.000000 10 H 4.297706 4.514465 4.923823 1.085428 0.000000 11 C 3.841500 2.991543 3.382715 1.426963 2.173863 12 H 4.923850 3.835513 4.297684 2.173856 2.486057 13 H 4.168424 2.585150 2.465888 3.400816 4.289116 14 H 2.465879 4.215797 4.168355 2.150820 2.511272 15 C 3.333547 3.853891 2.813546 3.037930 3.812283 16 H 4.319400 4.308367 3.466742 3.347113 3.983110 17 C 2.813658 4.241413 3.333398 2.695351 3.333469 18 H 3.466964 5.007943 4.319312 2.669139 2.959582 19 O 2.388792 4.556955 3.334802 3.778961 4.478906 20 O 3.334861 3.930584 2.388694 4.196226 5.085065 21 C 2.744316 4.355893 2.744286 4.565912 5.428743 22 H 3.743052 5.415974 3.743028 5.518354 6.306425 23 H 2.270062 3.883963 2.270098 4.805403 5.759641 11 12 13 14 15 11 C 0.000000 12 H 1.085429 0.000000 13 H 2.150811 2.511251 0.000000 14 H 3.400812 4.289112 4.863148 0.000000 15 C 2.695485 3.333589 2.577748 3.651833 0.000000 16 H 2.669242 2.959699 2.377121 4.421498 1.072496 17 C 3.037823 3.812172 3.651819 2.577614 1.375939 18 H 3.347002 3.982954 4.421455 2.377132 2.254458 19 O 4.196162 5.085000 4.465312 2.932471 2.279010 20 O 3.779103 4.479067 2.932741 4.465217 1.409212 21 C 4.565959 5.428805 4.116011 4.115788 2.299176 22 H 5.518411 6.306502 4.978674 4.978417 3.015497 23 H 4.805447 5.759703 4.236890 4.236671 2.999274 16 17 18 19 20 16 H 0.000000 17 C 2.254486 0.000000 18 H 2.857968 1.072504 0.000000 19 O 3.303635 1.409221 2.061687 0.000000 20 O 2.061689 2.279011 3.303604 2.331497 0.000000 21 C 3.238974 2.299179 3.238951 1.453603 1.453610 22 H 3.804019 3.015516 3.803977 2.078048 2.078050 23 H 3.955599 2.999264 3.955602 2.083010 2.083014 21 22 23 21 C 0.000000 22 H 1.098084 0.000000 23 H 1.097405 1.861607 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): 1.8911810 1.0906714 1.0170699 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 382.9617292740 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000119 0.000000 0.000184 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=911009. 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) = -0.888162740108E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-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=8.59D-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 -0.000124592 0.000017150 -0.000598107 2 6 -0.015967314 -0.005020886 0.008034360 3 6 -0.015962470 0.005021240 0.008028983 4 6 -0.000124894 -0.000018158 -0.000600096 5 1 0.000337578 0.000125031 0.000386151 6 1 0.000076572 -0.000037951 -0.000502584 7 1 0.000336951 -0.000125213 0.000385619 8 1 0.000076325 0.000037781 -0.000502183 9 6 0.000611638 -0.003793116 0.001494290 10 1 0.000636311 0.000238369 -0.000659748 11 6 0.000610404 0.003795863 0.001493457 12 1 0.000635644 -0.000238114 -0.000659440 13 1 -0.000412037 0.000190519 0.000338909 14 1 -0.000410792 -0.000189687 0.000338000 15 6 0.014165240 -0.004024213 -0.011224750 16 1 -0.001040231 0.000272347 0.001235790 17 6 0.014177697 0.004021042 -0.011236553 18 1 -0.001040503 -0.000272594 0.001236555 19 8 0.000949160 -0.000489132 0.001051911 20 8 0.000948730 0.000488611 0.001051913 21 6 0.001359333 0.000000978 0.000800444 22 1 0.000100735 -0.000000136 0.000058417 23 1 0.000060513 0.000000268 0.000048661 ------------------------------------------------------------------- Cartesian Forces: Max 0.015967314 RMS 0.004546230 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 = 0.000016887 at pt 45 Maximum DWI gradient std dev = 0.018674953 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.51520 # 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 -0.722411 -0.770236 1.451910 2 6 0 -1.162885 -1.368281 0.142656 3 6 0 -1.163023 1.368295 0.142582 4 6 0 -0.722418 0.770382 1.451847 5 1 0 -1.431283 -1.138535 2.225492 6 1 0 0.271527 -1.161525 1.745408 7 1 0 -1.431198 1.138743 2.225482 8 1 0 0.271553 1.161706 1.745198 9 6 0 -2.039183 -0.717286 -0.676942 10 1 0 -2.615214 -1.240600 -1.433624 11 6 0 -2.039235 0.717156 -0.676987 12 1 0 -2.615298 1.240370 -1.433716 13 1 0 -0.964695 2.434367 0.036681 14 1 0 -0.964473 -2.434349 0.036853 15 6 0 0.650992 0.683870 -1.008939 16 1 0 0.305972 1.433937 -1.692324 17 6 0 0.650920 -0.683856 -1.008885 18 1 0 0.305937 -1.433901 -1.692321 19 8 0 1.679383 -1.166141 -0.177035 20 8 0 1.679464 1.166117 -0.177089 21 6 0 2.345586 -0.000025 0.380583 22 1 0 3.387254 -0.000068 0.033285 23 1 0 2.200979 0.000007 1.468324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505265 0.000000 3 C 2.545937 2.736576 0.000000 4 C 1.540618 2.545953 1.505261 0.000000 5 H 1.112013 2.112588 3.270271 2.178298 0.000000 6 H 1.107773 2.160810 3.320689 2.192343 1.769343 7 H 2.178300 3.270371 2.112601 1.112011 2.277277 8 H 2.192347 3.320631 2.160803 1.107776 2.901972 9 C 2.503737 1.365076 2.406017 2.911833 2.995182 10 H 3.482851 2.147142 3.376331 3.994079 3.847238 11 C 2.911797 2.406003 1.365072 2.503753 3.498225 12 H 3.994045 3.376316 2.147133 3.482867 4.522265 13 H 3.511560 3.809284 1.089522 2.197780 4.215949 14 H 2.197784 1.089524 3.809291 3.511567 2.585960 15 C 3.171189 2.971135 2.255014 2.819434 4.256592 16 H 3.975193 3.657474 2.351411 3.373975 4.998495 17 C 2.819399 2.254855 2.971125 3.171130 3.873435 18 H 3.374039 2.351357 3.657460 3.975195 4.295862 19 O 2.928962 2.867324 3.821621 3.488843 3.930540 20 O 3.488855 3.821565 2.867542 2.929006 4.556377 21 C 3.339696 3.773341 3.773497 3.339727 4.354840 22 H 4.415315 4.752656 4.752830 4.415350 5.414811 23 H 3.023203 3.865901 3.866046 3.023243 3.881097 6 7 8 9 10 6 H 0.000000 7 H 2.901892 0.000000 8 H 2.323231 1.769339 0.000000 9 C 3.377056 3.498364 3.838863 0.000000 10 H 4.294854 4.522413 4.920305 1.085466 0.000000 11 C 3.838888 2.995291 3.377032 1.434441 2.176478 12 H 4.920334 3.847356 4.294833 2.176472 2.480970 13 H 4.168744 2.585946 2.463129 3.405392 4.288518 14 H 2.463116 4.216031 4.168671 2.147746 2.512426 15 C 3.337050 3.873487 2.820917 3.051311 3.814714 16 H 4.307622 4.295824 3.448457 3.340435 3.969055 17 C 2.821035 4.256549 3.336913 2.710711 3.340359 18 H 3.448674 4.998531 4.307539 2.654076 2.938947 19 O 2.382827 4.556346 3.331041 3.778771 4.475279 20 O 3.331096 3.930561 2.382734 4.198260 5.080888 21 C 2.741085 4.354829 2.741059 4.567167 5.425855 22 H 3.740067 5.414804 3.740048 5.519515 6.302410 23 H 2.269078 3.881071 2.269116 4.805793 5.758135 11 12 13 14 15 11 C 0.000000 12 H 1.085468 0.000000 13 H 2.147737 2.512406 0.000000 14 H 3.405387 4.288515 4.868716 0.000000 15 C 2.710834 3.340476 2.601539 3.664246 0.000000 16 H 2.654182 2.939075 2.367470 4.423541 1.071753 17 C 3.051217 3.814617 3.664250 2.601401 1.367725 18 H 3.340327 3.968906 4.423511 2.367462 2.251894 19 O 4.198199 5.080829 4.472189 2.940080 2.274245 20 O 3.778913 4.475444 2.940362 4.472084 1.407938 21 C 4.567216 5.425922 4.123407 4.123175 2.295677 22 H 5.519573 6.302493 4.986577 4.986308 3.006848 23 H 4.805838 5.758199 4.242310 4.242085 3.001159 16 17 18 19 20 16 H 0.000000 17 C 2.251915 0.000000 18 H 2.867838 1.071758 0.000000 19 O 3.307985 1.407945 2.062557 0.000000 20 O 2.062558 2.274244 3.307960 2.332258 0.000000 21 C 3.242409 2.295678 3.242391 1.454163 1.454168 22 H 3.811614 3.006861 3.811576 2.078650 2.078652 23 H 3.954352 3.001152 3.954358 2.083067 2.083069 21 22 23 21 C 0.000000 22 H 1.098039 0.000000 23 H 1.097311 1.861877 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): 1.8852874 1.0862769 1.0133640 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 382.6721604275 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000105 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=911009. 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) = -0.120604575550E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000542283 -0.000043708 -0.000433017 2 6 -0.018432489 -0.006094268 0.009783148 3 6 -0.018427218 0.006093701 0.009778195 4 6 -0.000542921 0.000042894 -0.000434849 5 1 0.000490786 0.000167371 0.000583920 6 1 0.000110987 -0.000028897 -0.000687735 7 1 0.000490312 -0.000167370 0.000583275 8 1 0.000110691 0.000028843 -0.000687467 9 6 0.000178973 -0.003600278 0.001363003 10 1 0.000696215 0.000259550 -0.000747812 11 6 0.000177597 0.003602610 0.001362337 12 1 0.000695718 -0.000259324 -0.000747460 13 1 -0.000745477 0.000312214 0.000543292 14 1 -0.000744794 -0.000311850 0.000542800 15 6 0.016629501 -0.003581580 -0.013488487 16 1 -0.000993785 0.000299974 0.001202375 17 6 0.016640458 0.003579805 -0.013498265 18 1 -0.000994047 -0.000300399 0.001202587 19 8 0.001592882 -0.000575534 0.001312009 20 8 0.001592543 0.000575267 0.001312452 21 6 0.001785386 0.000000892 0.001013886 22 1 0.000140024 -0.000000010 0.000077103 23 1 0.000090942 0.000000095 0.000064711 ------------------------------------------------------------------- Cartesian Forces: Max 0.018432489 RMS 0.005307392 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 = 0.000011137 at pt 45 Maximum DWI gradient std dev = 0.010327075 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 0.77280 # 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 -0.723040 -0.770289 1.451662 2 6 0 -1.178864 -1.373520 0.151147 3 6 0 -1.178998 1.373533 0.151069 4 6 0 -0.723047 0.770435 1.451598 5 1 0 -1.425851 -1.136830 2.232229 6 1 0 0.272882 -1.161718 1.737922 7 1 0 -1.425770 1.137038 2.232212 8 1 0 0.272905 1.161899 1.737714 9 6 0 -2.039117 -0.720237 -0.675804 10 1 0 -2.608450 -1.238168 -1.441329 11 6 0 -2.039170 0.720108 -0.675850 12 1 0 -2.608538 1.237941 -1.441418 13 1 0 -0.973721 2.437967 0.042972 14 1 0 -0.973494 -2.437946 0.043140 15 6 0 0.665448 0.680837 -1.020653 16 1 0 0.296371 1.438076 -1.682153 17 6 0 0.665384 -0.680824 -1.020606 18 1 0 0.296333 -1.438045 -1.682148 19 8 0 1.680576 -1.166513 -0.176170 20 8 0 1.680657 1.166489 -0.176224 21 6 0 2.347203 -0.000024 0.381478 22 1 0 3.388833 -0.000068 0.034141 23 1 0 2.202003 0.000008 1.469041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504327 0.000000 3 C 2.548610 2.747053 0.000000 4 C 1.540724 2.548624 1.504325 0.000000 5 H 1.112466 2.109011 3.270181 2.177379 0.000000 6 H 1.107711 2.161083 3.324689 2.192504 1.769365 7 H 2.177381 3.270275 2.109024 1.112464 2.273868 8 H 2.192506 3.324632 2.161077 1.107713 2.900771 9 C 2.502134 1.360391 2.409854 2.912040 3.001050 10 H 3.484691 2.144298 3.376396 3.994778 3.860549 11 C 2.912008 2.409841 1.360388 2.502148 3.504469 12 H 3.994746 3.376382 2.144291 3.484706 4.531442 13 H 3.512856 3.818536 1.089423 2.197209 4.216212 14 H 2.197212 1.089424 3.818541 3.512860 2.586434 15 C 3.185280 2.999164 2.292322 2.836894 4.273018 16 H 3.966972 3.666385 2.354056 3.362343 4.991851 17 C 2.836871 2.292179 2.999158 3.185230 3.893860 18 H 3.362408 2.354006 3.666369 3.966974 4.287074 19 O 2.929881 2.885548 3.838760 3.489813 3.930796 20 O 3.489826 3.838708 2.885760 2.929924 4.555910 21 C 3.341406 3.791134 3.791285 3.341437 4.353567 22 H 4.417025 4.771155 4.771324 4.417060 5.413410 23 H 3.024821 3.879908 3.880050 3.024861 3.877652 6 7 8 9 10 6 H 0.000000 7 H 2.900693 0.000000 8 H 2.323617 1.769362 0.000000 9 C 3.371397 3.504600 3.835746 0.000000 10 H 4.291335 4.531583 4.916182 1.085551 0.000000 11 C 3.835773 3.001152 3.371374 1.440345 2.178276 12 H 4.916212 3.860658 4.291314 2.178270 2.476109 13 H 4.169485 2.586414 2.460605 3.409686 4.288293 14 H 2.460589 4.216290 4.169410 2.145451 2.513204 15 C 3.340487 3.893898 2.827384 3.065387 3.818108 16 H 4.296090 4.287032 3.431081 3.335498 3.957052 17 C 2.827507 4.272982 3.340360 2.726677 3.347481 18 H 3.431295 4.991884 4.296012 2.642405 2.921594 19 O 2.375999 4.555879 3.326558 3.779538 4.472304 20 O 3.326610 3.930816 2.375909 4.200718 5.077332 21 C 2.737203 4.353556 2.737180 4.569065 5.423479 22 H 3.736503 5.413403 3.736487 5.521350 6.298993 23 H 2.267909 3.877629 2.267950 4.806892 5.757064 11 12 13 14 15 11 C 0.000000 12 H 1.085552 0.000000 13 H 2.145443 2.513186 0.000000 14 H 3.409681 4.288289 4.875913 0.000000 15 C 2.726791 3.347595 2.627865 3.680298 0.000000 16 H 2.642513 2.921729 2.364100 4.428627 1.071079 17 C 3.065303 3.818024 3.680315 2.627728 1.361661 18 H 3.335392 3.956909 4.428605 2.364082 2.250218 19 O 4.200659 5.077278 4.481695 2.951055 2.270757 20 O 3.779682 4.472473 2.951342 4.481584 1.406971 21 C 4.569114 5.423548 4.133633 4.133396 2.292999 22 H 5.521410 6.299080 4.997596 4.997322 2.998842 23 H 4.806938 5.757131 4.250005 4.249776 3.003849 16 17 18 19 20 16 H 0.000000 17 C 2.250233 0.000000 18 H 2.876120 1.071083 0.000000 19 O 3.311781 1.406976 2.063451 0.000000 20 O 2.063451 2.270755 3.311761 2.333002 0.000000 21 C 3.245400 2.292999 3.245385 1.454668 1.454672 22 H 3.818016 2.998850 3.817981 2.079175 2.079177 23 H 3.953416 3.003844 3.953425 2.083117 2.083118 21 22 23 21 C 0.000000 22 H 1.098015 0.000000 23 H 1.097213 1.862123 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): 1.8787351 1.0814215 1.0093398 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 382.3345464719 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.155405856842E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.001006065 -0.000106241 -0.000138274 2 6 -0.019088005 -0.006441581 0.010524763 3 6 -0.019082946 0.006440470 0.010520137 4 6 -0.001006722 0.000105611 -0.000140111 5 1 0.000617369 0.000185823 0.000740289 6 1 0.000131886 -0.000010273 -0.000827753 7 1 0.000616951 -0.000185768 0.000739680 8 1 0.000131584 0.000010266 -0.000827545 9 6 -0.000275038 -0.002985115 0.001089515 10 1 0.000676439 0.000252704 -0.000740825 11 6 -0.000276216 0.002987137 0.001089114 12 1 0.000676014 -0.000252487 -0.000740507 13 1 -0.001074981 0.000410240 0.000728669 14 1 -0.001074660 -0.000410052 0.000728439 15 6 0.017423092 -0.002740618 -0.014419969 16 1 -0.000772617 0.000268599 0.001000405 17 6 0.017432325 0.002739299 -0.014428314 18 1 -0.000772775 -0.000268880 0.001000519 19 8 0.002179038 -0.000567460 0.001397859 20 8 0.002178667 0.000567498 0.001398695 21 6 0.002080857 0.000000765 0.001135539 22 1 0.000170812 0.000000051 0.000094609 23 1 0.000114992 0.000000010 0.000075066 ------------------------------------------------------------------- Cartesian Forces: Max 0.019088005 RMS 0.005551075 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 = 0.000006716 at pt 34 Maximum DWI gradient std dev = 0.007206378 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 1.03042 # 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 -0.724038 -0.770386 1.451677 2 6 0 -1.194660 -1.378772 0.159860 3 6 0 -1.194790 1.378784 0.159778 4 6 0 -0.724045 0.770531 1.451611 5 1 0 -1.419437 -1.135093 2.240189 6 1 0 0.274378 -1.161721 1.729372 7 1 0 -1.419360 1.135302 2.240166 8 1 0 0.274398 1.161902 1.729166 9 6 0 -2.039423 -0.722542 -0.674948 10 1 0 -2.602195 -1.235894 -1.448537 11 6 0 -2.039478 0.722415 -0.674993 12 1 0 -2.602287 1.235668 -1.448623 13 1 0 -0.985680 2.442288 0.050851 14 1 0 -0.985452 -2.442266 0.051017 15 6 0 0.679893 0.678637 -1.032597 16 1 0 0.289580 1.441433 -1.674269 17 6 0 0.679836 -0.678626 -1.032558 18 1 0 0.289541 -1.441405 -1.674264 19 8 0 1.682084 -1.166850 -0.175311 20 8 0 1.682164 1.166827 -0.175364 21 6 0 2.349001 -0.000024 0.382434 22 1 0 3.390649 -0.000067 0.035156 23 1 0 2.203210 0.000007 1.469820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503466 0.000000 3 C 2.551380 2.757556 0.000000 4 C 1.540918 2.551393 1.503464 0.000000 5 H 1.112809 2.106579 3.270803 2.176426 0.000000 6 H 1.107741 2.160683 3.328099 2.192624 1.769365 7 H 2.176428 3.270892 2.106592 1.112807 2.270396 8 H 2.192626 3.328044 2.160678 1.107743 2.899381 9 C 2.501012 1.356895 2.413657 2.912342 3.008754 10 H 3.486462 2.142081 3.376982 3.995504 3.875020 11 C 2.912313 2.413645 1.356893 2.501025 3.511848 12 H 3.995474 3.376970 2.142075 3.486474 4.541693 13 H 3.514548 3.828322 1.089327 2.196668 4.216515 14 H 2.196671 1.089328 3.828325 3.514550 2.586410 15 C 3.200361 3.028009 2.329463 2.854957 4.290447 16 H 3.961200 3.677030 2.360298 3.353904 4.988207 17 C 2.854943 2.329335 3.028006 3.200317 3.914867 18 H 3.353970 2.360252 3.677011 3.961201 4.282217 19 O 2.931500 2.903947 3.856027 3.491387 3.931295 20 O 3.491399 3.855979 2.904154 2.931543 4.555620 21 C 3.343696 3.808939 3.809086 3.343726 4.352098 22 H 4.419340 4.789722 4.789886 4.419374 5.411782 23 H 3.026981 3.893912 3.894052 3.027022 3.873692 6 7 8 9 10 6 H 0.000000 7 H 2.899306 0.000000 8 H 2.323623 1.769363 0.000000 9 C 3.365606 3.511973 3.832056 0.000000 10 H 4.287106 4.541828 4.911416 1.085672 0.000000 11 C 3.832084 3.008850 3.365583 1.444957 2.179449 12 H 4.911449 3.875120 4.287085 2.179444 2.471562 13 H 4.170618 2.586386 2.458440 3.413694 4.288392 14 H 2.458422 4.216592 4.170543 2.143673 2.513535 15 C 3.343626 3.914893 2.832897 3.079918 3.822373 16 H 4.285022 4.282172 3.414928 3.332519 3.947328 17 C 2.833025 4.290417 3.343506 2.743024 3.354894 18 H 3.415141 4.988239 4.284947 2.634288 2.907804 19 O 2.368434 4.555589 3.321400 3.781092 4.470002 20 O 3.321448 3.931315 2.368347 4.203512 5.074423 21 C 2.732735 4.352088 2.732715 4.571471 5.421639 22 H 3.732419 5.411776 3.732407 5.523757 6.296252 23 H 2.266577 3.873672 2.266622 4.808538 5.756403 11 12 13 14 15 11 C 0.000000 12 H 1.085673 0.000000 13 H 2.143665 2.513518 0.000000 14 H 3.413689 4.288389 4.884554 0.000000 15 C 2.743132 3.355006 2.656776 3.699680 0.000000 16 H 2.634397 2.907946 2.367285 4.436827 1.070487 17 C 3.079843 3.822298 3.699705 2.656642 1.357263 18 H 3.332415 3.947190 4.436810 2.367261 2.249153 19 O 4.203454 5.074372 4.493773 2.965410 2.268293 20 O 3.781237 4.470174 2.965699 4.493660 1.406317 21 C 4.571522 5.421712 4.146677 4.146439 2.291030 22 H 5.523818 6.296342 5.011746 5.011471 2.991477 23 H 4.808585 5.756472 4.259956 4.259726 3.007179 16 17 18 19 20 16 H 0.000000 17 C 2.249164 0.000000 18 H 2.882838 1.070490 0.000000 19 O 3.314979 1.406320 2.064320 0.000000 20 O 2.064319 2.268290 3.314962 2.333677 0.000000 21 C 3.247928 2.291029 3.247916 1.455109 1.455112 22 H 3.823177 2.991481 3.823145 2.079633 2.079634 23 H 3.952845 3.007175 3.952855 2.083167 2.083168 21 22 23 21 C 0.000000 22 H 1.098013 0.000000 23 H 1.097116 1.862330 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): 1.8717333 1.0761684 1.0050687 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 381.9576817791 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.190760787647E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-09 Max=5.37D-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 -0.001434641 -0.000152162 0.000191666 2 6 -0.018774972 -0.006273106 0.010590046 3 6 -0.018770327 0.006271835 0.010585852 4 6 -0.001435246 0.000151645 0.000189866 5 1 0.000709897 0.000180550 0.000842473 6 1 0.000138747 0.000012474 -0.000922653 7 1 0.000709523 -0.000180457 0.000841891 8 1 0.000138450 -0.000012469 -0.000922476 9 6 -0.000615284 -0.002322278 0.000823966 10 1 0.000613520 0.000230468 -0.000680361 11 6 -0.000616274 0.002324010 0.000823700 12 1 0.000613155 -0.000230265 -0.000680078 13 1 -0.001358293 0.000475147 0.000878606 14 1 -0.001358197 -0.000475070 0.000878528 15 6 0.017255411 -0.001951292 -0.014471562 16 1 -0.000490057 0.000214856 0.000732605 17 6 0.017263033 0.001950182 -0.014478628 18 1 -0.000490158 -0.000215053 0.000732664 19 8 0.002652947 -0.000487166 0.001332255 20 8 0.002652471 0.000487466 0.001333417 21 6 0.002271786 0.000000634 0.001186286 22 1 0.000194243 0.000000079 0.000111742 23 1 0.000130267 -0.000000029 0.000080195 ------------------------------------------------------------------- Cartesian Forces: Max 0.018774972 RMS 0.005497547 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 = 0.000004028 at pt 34 Maximum DWI gradient std dev = 0.005231722 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.28805 # 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 -0.725397 -0.770514 1.451962 2 6 0 -1.210301 -1.383877 0.168667 3 6 0 -1.210427 1.383888 0.168582 4 6 0 -0.725404 0.770658 1.451894 5 1 0 -1.412142 -1.133472 2.249144 6 1 0 0.275945 -1.161511 1.719862 7 1 0 -1.412068 1.133683 2.249115 8 1 0 0.275962 1.161692 1.719658 9 6 0 -2.039996 -0.724337 -0.674301 10 1 0 -2.596525 -1.233809 -1.455141 11 6 0 -2.040052 0.724212 -0.674347 12 1 0 -2.596620 1.233585 -1.455224 13 1 0 -1.000474 2.447196 0.060239 14 1 0 -1.000245 -2.447174 0.060405 15 6 0 0.694280 0.677051 -1.044634 16 1 0 0.285601 1.444066 -1.668754 17 6 0 0.694229 -0.677040 -1.044600 18 1 0 0.285561 -1.444040 -1.668749 19 8 0 1.683892 -1.167129 -0.174512 20 8 0 1.683972 1.167106 -0.174564 21 6 0 2.350971 -0.000023 0.383436 22 1 0 3.392707 -0.000067 0.036366 23 1 0 2.204553 0.000007 1.470643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502728 0.000000 3 C 2.554166 2.767765 0.000000 4 C 1.541172 2.554177 1.502727 0.000000 5 H 1.113040 2.105190 3.272084 2.175530 0.000000 6 H 1.107851 2.159764 3.330890 2.192666 1.769339 7 H 2.175531 3.272168 2.105203 1.113038 2.267155 8 H 2.192669 3.330836 2.159759 1.107853 2.897901 9 C 2.500259 1.354246 2.417281 2.912708 3.017967 10 H 3.488124 2.140302 3.377881 3.996228 3.890316 11 C 2.912681 2.417271 1.354245 2.500271 3.520236 12 H 3.996200 3.377871 2.140297 3.488135 4.552834 13 H 3.516563 3.838347 1.089239 2.196166 4.216866 14 H 2.196169 1.089240 3.838348 3.516564 2.585739 15 C 3.216196 3.057279 2.366310 2.873486 4.308594 16 H 3.957947 3.689323 2.370132 3.348739 4.987580 17 C 2.873481 2.366194 3.057278 3.216158 3.936226 18 H 3.348807 2.370089 3.689301 3.957948 4.281184 19 O 2.933835 2.922517 3.873304 3.493555 3.932005 20 O 3.493567 3.873260 2.922720 2.933877 4.555540 21 C 3.346556 3.826726 3.826869 3.346586 4.350470 22 H 4.422248 4.808338 4.808498 4.422282 5.409951 23 H 3.029630 3.907877 3.908014 3.029671 3.869279 6 7 8 9 10 6 H 0.000000 7 H 2.897828 0.000000 8 H 2.323202 1.769337 0.000000 9 C 3.359572 3.520354 3.827767 0.000000 10 H 4.282167 4.552963 4.906011 1.085816 0.000000 11 C 3.827796 3.018056 3.359548 1.448548 2.180171 12 H 4.906046 3.890408 4.282146 2.180167 2.467394 13 H 4.172093 2.585712 2.456721 3.417422 4.288770 14 H 2.456702 4.216940 4.172018 2.142205 2.513413 15 C 3.346304 3.936242 2.837459 3.094721 3.827440 16 H 4.274558 4.281135 3.400171 3.331562 3.939961 17 C 2.837591 4.308568 3.346192 2.759592 3.362677 18 H 3.400382 4.987610 4.274486 2.629661 2.897627 19 O 2.360296 4.555510 3.315652 3.783279 4.468381 20 O 3.315697 3.932023 2.360212 4.206570 5.072171 21 C 2.727787 4.350461 2.727770 4.574279 5.420360 22 H 3.727910 5.409945 3.727902 5.526651 6.294252 23 H 2.265119 3.869262 2.265167 4.810577 5.756115 11 12 13 14 15 11 C 0.000000 12 H 1.085817 0.000000 13 H 2.142198 2.513397 0.000000 14 H 3.417418 4.288768 4.894370 0.000000 15 C 2.759693 3.362788 2.688187 3.722003 0.000000 16 H 2.629771 2.897774 2.376904 4.448048 1.069980 17 C 3.094654 3.827374 3.722034 2.688057 1.354091 18 H 3.331460 3.939827 4.448033 2.376878 2.248465 19 O 4.206514 5.072124 4.508245 2.983000 2.266593 20 O 3.783423 4.468555 2.983289 4.508131 1.405939 21 C 4.574330 5.420435 4.162393 4.162156 2.289637 22 H 5.526713 6.294345 5.028886 5.028611 2.984720 23 H 4.810626 5.756186 4.272022 4.271790 3.010968 16 17 18 19 20 16 H 0.000000 17 C 2.248474 0.000000 18 H 2.888105 1.069982 0.000000 19 O 3.317577 1.405942 2.065128 0.000000 20 O 2.065128 2.266589 3.317563 2.334235 0.000000 21 C 3.250020 2.289635 3.250010 1.455485 1.455487 22 H 3.827148 2.984721 3.827118 2.080036 2.080038 23 H 3.952657 3.010966 3.952668 2.083225 2.083226 21 22 23 21 C 0.000000 22 H 1.098031 0.000000 23 H 1.097022 1.862487 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): 1.8644770 1.0705795 1.0006111 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 381.5504336013 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000061 0.000000 0.000198 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=911009. 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) = -0.225305824384E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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=9.01D-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 -0.001790862 -0.000175821 0.000500233 2 6 -0.017955826 -0.005785043 0.010245089 3 6 -0.017951685 0.005783819 0.010241371 4 6 -0.001791397 0.000175380 0.000498509 5 1 0.000766690 0.000157489 0.000891773 6 1 0.000132651 0.000034972 -0.000976058 7 1 0.000766352 -0.000157376 0.000891228 8 1 0.000132372 -0.000034971 -0.000975901 9 6 -0.000829683 -0.001750630 0.000605520 10 1 0.000530273 0.000200777 -0.000594832 11 6 -0.000830497 0.001752109 0.000605325 12 1 0.000529957 -0.000200593 -0.000594593 13 1 -0.001575304 0.000506462 0.000987575 14 1 -0.001575351 -0.000506464 0.000987590 15 6 0.016560533 -0.001343829 -0.013962187 16 1 -0.000213046 0.000159439 0.000461196 17 6 0.016566675 0.001342822 -0.013968065 18 1 -0.000213105 -0.000159579 0.000461222 19 8 0.003006451 -0.000362113 0.001149854 20 8 0.003005816 0.000362598 0.001151268 21 6 0.002381646 0.000000509 0.001184799 22 1 0.000211296 0.000000091 0.000128272 23 1 0.000136044 -0.000000047 0.000080810 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955826 RMS 0.005276796 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 = 0.000002425 at pt 34 Maximum DWI gradient std dev = 0.003938305 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.54569 # 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 -0.727102 -0.770657 1.452510 2 6 0 -1.225810 -1.388720 0.177492 3 6 0 -1.225933 1.388730 0.177403 4 6 0 -0.727111 0.770801 1.452441 5 1 0 -1.404104 -1.132085 2.258846 6 1 0 0.277501 -1.161086 1.709528 7 1 0 -1.404033 1.132297 2.258812 8 1 0 0.277515 1.161266 1.709325 9 6 0 -2.040760 -0.725736 -0.673815 10 1 0 -2.591489 -1.231936 -1.461084 11 6 0 -2.040816 0.725612 -0.673861 12 1 0 -2.591588 1.231714 -1.461164 13 1 0 -1.017889 2.452534 0.071017 14 1 0 -1.017661 -2.452512 0.071184 15 6 0 0.708586 0.675902 -1.056641 16 1 0 0.284277 1.446064 -1.665538 17 6 0 0.708540 -0.675891 -1.056612 18 1 0 0.284237 -1.446040 -1.665533 19 8 0 1.685986 -1.167330 -0.173824 20 8 0 1.686066 1.167308 -0.173875 21 6 0 2.353106 -0.000023 0.384469 22 1 0 3.395011 -0.000066 0.037803 23 1 0 2.205975 0.000007 1.471489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502126 0.000000 3 C 2.556888 2.777450 0.000000 4 C 1.541458 2.556898 1.502125 0.000000 5 H 1.113167 2.104682 3.273936 2.174761 0.000000 6 H 1.108026 2.158448 3.333058 2.192607 1.769290 7 H 2.174762 3.274016 2.104694 1.113165 2.264382 8 H 2.192610 3.333006 2.158444 1.108028 2.896425 9 C 2.499794 1.352189 2.420636 2.913119 3.028358 10 H 3.489663 2.138829 3.378946 3.996935 3.906115 11 C 2.913094 2.420627 1.352187 2.499805 3.529478 12 H 3.996910 3.378937 2.138825 3.489672 4.564663 13 H 3.518812 3.848351 1.089165 2.195703 4.217257 14 H 2.195706 1.089165 3.848350 3.518812 2.584324 15 C 3.232580 3.086687 2.402780 2.892357 4.327208 16 H 3.957141 3.703124 2.383371 3.346742 4.989818 17 C 2.892359 2.402675 3.086687 3.232547 3.957731 18 H 3.346811 2.383331 3.703099 3.957142 4.283669 19 O 2.936888 2.941257 3.890511 3.496302 3.932910 20 O 3.496315 3.890470 2.941456 2.936928 4.555710 21 C 3.349966 3.844471 3.844610 3.349995 4.348733 22 H 4.425724 4.826993 4.827149 4.425757 5.407958 23 H 3.032692 3.921752 3.921887 3.032734 3.864483 6 7 8 9 10 6 H 0.000000 7 H 2.896355 0.000000 8 H 2.322352 1.769288 0.000000 9 C 3.353235 3.529590 3.822896 0.000000 10 H 4.276553 4.564786 4.900010 1.085971 0.000000 11 C 3.822926 3.028441 3.353212 1.451348 2.180586 12 H 4.900046 3.906199 4.276531 2.180582 2.463650 13 H 4.173848 2.584294 2.455504 3.420883 4.289390 14 H 2.455484 4.217328 4.173773 2.140914 2.512884 15 C 3.348440 3.957737 2.841122 3.109670 3.833264 16 H 4.264780 4.283616 3.386866 3.332571 3.934910 17 C 2.841257 4.327186 3.348334 2.776269 3.370901 18 H 3.387076 4.989846 4.264711 2.628299 2.890924 19 O 2.351783 4.555680 3.309442 3.785979 4.467439 20 O 3.309483 3.932926 2.351701 4.209844 5.070577 21 C 2.722496 4.348724 2.722483 4.577410 5.419658 22 H 3.723104 5.407953 3.723099 5.529974 6.293040 23 H 2.263583 3.864468 2.263636 4.812877 5.756155 11 12 13 14 15 11 C 0.000000 12 H 1.085972 0.000000 13 H 2.140907 2.512869 0.000000 14 H 3.420879 4.289389 4.905046 0.000000 15 C 2.776365 3.371010 2.721903 3.746851 0.000000 16 H 2.628409 2.891075 2.392540 4.462079 1.069553 17 C 3.109609 3.833205 3.746886 2.721778 1.351793 18 H 3.332470 3.934780 4.462065 2.392512 2.247989 19 O 4.209789 5.070532 4.524855 3.003570 2.265432 20 O 3.786123 4.467615 3.003857 4.524742 1.405782 21 C 4.577462 5.419735 4.180538 4.180302 2.288694 22 H 5.530036 6.293135 5.048766 5.048494 2.978527 23 H 4.812926 5.756228 4.285967 4.285736 3.015038 16 17 18 19 20 16 H 0.000000 17 C 2.247996 0.000000 18 H 2.892104 1.069555 0.000000 19 O 3.319613 1.405784 2.065860 0.000000 20 O 2.065859 2.265428 3.319601 2.334638 0.000000 21 C 3.251730 2.288691 3.251721 1.455797 1.455799 22 H 3.830056 2.978525 3.830028 2.080399 2.080400 23 H 3.952840 3.015036 3.952852 2.083295 2.083296 21 22 23 21 C 0.000000 22 H 1.098064 0.000000 23 H 1.096932 1.862596 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): 1.8571299 1.0647094 0.9960129 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 381.1206452181 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000054 0.000000 0.000193 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=911009. 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) = -0.258295648711E-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 -0.002063979 -0.000178891 0.000759673 2 6 -0.016884033 -0.005131395 0.009677444 3 6 -0.016880417 0.005130305 0.009674216 4 6 -0.002064443 0.000178503 0.000758063 5 1 0.000790099 0.000124844 0.000896782 6 1 0.000115779 0.000054248 -0.000993345 7 1 0.000789795 -0.000124720 0.000896281 8 1 0.000115524 -0.000054256 -0.000993204 9 6 -0.000947540 -0.001299021 0.000432453 10 1 0.000441227 0.000168619 -0.000502599 11 6 -0.000948209 0.001300287 0.000432267 12 1 0.000440958 -0.000168461 -0.000502402 13 1 -0.001720788 0.000507755 0.001056429 14 1 -0.001720930 -0.000507802 0.001056503 15 6 0.015592224 -0.000913606 -0.013115509 16 1 0.000025445 0.000111792 0.000220234 17 6 0.015597069 0.000912665 -0.013120276 18 1 0.000025412 -0.000111904 0.000220243 19 8 0.003256112 -0.000220359 0.000888765 20 8 0.003255316 0.000220949 0.000890390 21 6 0.002429498 0.000000412 0.001145961 22 1 0.000222993 0.000000092 0.000143773 23 1 0.000132886 -0.000000054 0.000077860 ------------------------------------------------------------------- Cartesian Forces: Max 0.016884033 RMS 0.004966903 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 = 0.000001450 at pt 34 Maximum DWI gradient std dev = 0.003089525 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.80335 # 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 -0.729138 -0.770802 1.453308 2 6 0 -1.241209 -1.393223 0.186290 3 6 0 -1.241328 1.393231 0.186199 4 6 0 -0.729147 0.770946 1.453238 5 1 0 -1.395486 -1.131004 2.269060 6 1 0 0.278958 -1.160461 1.698523 7 1 0 -1.395418 1.131217 2.269020 8 1 0 0.278969 1.160641 1.698322 9 6 0 -2.041665 -0.726830 -0.673457 10 1 0 -2.587108 -1.230288 -1.466359 11 6 0 -2.041721 0.726707 -0.673503 12 1 0 -2.587209 1.230068 -1.466437 13 1 0 -1.037646 2.458137 0.083044 14 1 0 -1.037420 -2.458115 0.083212 15 6 0 0.722799 0.675061 -1.068521 16 1 0 0.285362 1.447535 -1.664443 17 6 0 0.722757 -0.675051 -1.068496 18 1 0 0.285321 -1.447512 -1.664438 19 8 0 1.688361 -1.167445 -0.173294 20 8 0 1.688440 1.167423 -0.173345 21 6 0 2.355399 -0.000023 0.385519 22 1 0 3.397566 -0.000065 0.039498 23 1 0 2.207407 0.000006 1.472338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501651 0.000000 3 C 2.559481 2.786454 0.000000 4 C 1.541748 2.559490 1.501651 0.000000 5 H 1.113201 2.104873 3.276254 2.174164 0.000000 6 H 1.108252 2.156834 3.334627 2.192435 1.769222 7 H 2.174165 3.276330 2.104884 1.113200 2.262221 8 H 2.192438 3.334577 2.156831 1.108254 2.895027 9 C 2.499558 1.350546 2.423676 2.913566 3.039624 10 H 3.491079 2.137578 3.380078 3.997624 3.922139 11 C 2.913543 2.423668 1.350545 2.499567 3.539406 12 H 3.997602 3.380070 2.137575 3.491087 4.576987 13 H 3.521200 3.858117 1.089106 2.195271 4.217659 14 H 2.195274 1.089106 3.858115 3.521199 2.582125 15 C 3.249348 3.116035 2.438829 2.911462 4.346085 16 H 3.958611 3.718271 2.399710 3.347676 4.994654 17 C 2.911470 2.438733 3.116037 3.249319 3.979212 18 H 3.347746 2.399675 3.718244 3.958611 4.289254 19 O 2.940657 2.960178 3.907605 3.499616 3.934023 20 O 3.499628 3.907568 2.960372 2.940696 4.556173 21 C 3.353900 3.862161 3.862296 3.353929 4.346951 22 H 4.429738 4.845686 4.845837 4.429771 5.405860 23 H 3.036084 3.935474 3.935607 3.036126 3.859377 6 7 8 9 10 6 H 0.000000 7 H 2.894960 0.000000 8 H 2.321102 1.769219 0.000000 9 C 3.346583 3.539512 3.817489 0.000000 10 H 4.270327 4.577105 4.893480 1.086127 0.000000 11 C 3.817521 3.039701 3.346559 1.453537 2.180802 12 H 4.893518 3.922216 4.270304 2.180799 2.460356 13 H 4.175819 2.582094 2.454810 3.424085 4.290216 14 H 2.454789 4.217728 4.175747 2.139720 2.512023 15 C 3.350025 3.979209 2.843975 3.124681 3.839806 16 H 4.255728 4.289197 3.374987 3.335411 3.932055 17 C 2.844112 4.346065 3.349924 2.792984 3.379613 18 H 3.375196 4.994680 4.255662 2.629884 2.887433 19 O 2.343110 4.556143 3.302925 3.789115 4.467169 20 O 3.302964 3.934036 2.343030 4.213310 5.069636 21 C 2.717021 4.346943 2.717011 4.580813 5.419536 22 H 3.718144 5.405855 3.718141 5.533689 6.292644 23 H 2.262025 3.859364 2.262082 4.815323 5.756469 11 12 13 14 15 11 C 0.000000 12 H 1.086128 0.000000 13 H 2.139715 2.512009 0.000000 14 H 3.424081 4.290216 4.916252 0.000000 15 C 2.793077 3.379722 2.757649 3.773811 0.000000 16 H 2.629994 2.887588 2.413582 4.478633 1.069201 17 C 3.124626 3.839754 3.773848 2.757530 1.350112 18 H 3.335312 3.931929 4.478619 2.413554 2.247625 19 O 4.213257 5.069594 4.543310 3.026798 2.264634 20 O 3.789260 4.467347 3.027082 4.543199 1.405782 21 C 4.580865 5.419616 4.200809 4.200575 2.288089 22 H 5.533752 6.292742 5.071070 5.070801 2.972857 23 H 4.815373 5.756544 4.301502 4.301271 3.019226 16 17 18 19 20 16 H 0.000000 17 C 2.247630 0.000000 18 H 2.895047 1.069202 0.000000 19 O 3.321152 1.405784 2.066511 0.000000 20 O 2.066510 2.264630 3.321142 2.334868 0.000000 21 C 3.253125 2.288087 3.253117 1.456052 1.456053 22 H 3.832072 2.972854 3.832045 2.080731 2.080731 23 H 3.953352 3.019226 3.953364 2.083376 2.083377 21 22 23 21 C 0.000000 22 H 1.098108 0.000000 23 H 1.096849 1.862662 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): 1.8498184 1.0586023 0.9913052 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 380.6746354745 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.289339840311E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 -0.002257731 -0.000166665 0.000961023 2 6 -0.015703064 -0.004419173 0.009006137 3 6 -0.015699950 0.004418256 0.009003369 4 6 -0.002258133 0.000166321 0.000959557 5 1 0.000784782 0.000090151 0.000868625 6 1 0.000090836 0.000068660 -0.000980663 7 1 0.000784509 -0.000090028 0.000868175 8 1 0.000090608 -0.000068680 -0.000980535 9 6 -0.001001926 -0.000956723 0.000295723 10 1 0.000355634 0.000137139 -0.000414645 11 6 -0.001002465 0.000957809 0.000295525 12 1 0.000355407 -0.000137006 -0.000414490 13 1 -0.001798597 0.000484680 0.001089062 14 1 -0.001798795 -0.000484757 0.001089170 15 6 0.014496445 -0.000620064 -0.012086452 16 1 0.000213605 0.000074900 0.000024720 17 6 0.014500172 0.000619181 -0.012090215 18 1 0.000213588 -0.000074993 0.000024724 19 8 0.003426710 -0.000085185 0.000584047 20 8 0.003425750 0.000085811 0.000585815 21 6 0.002430181 0.000000331 0.001081227 22 1 0.000230237 0.000000089 0.000157908 23 1 0.000122196 -0.000000056 0.000072194 ------------------------------------------------------------------- Cartesian Forces: Max 0.015703064 RMS 0.004615568 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 = 0.000000842 at pt 34 Maximum DWI gradient std dev = 0.002566592 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.06101 # 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 -0.731488 -0.770938 1.454337 2 6 0 -1.256519 -1.397339 0.195045 3 6 0 -1.256636 1.397346 0.194951 4 6 0 -0.731497 0.771082 1.454266 5 1 0 -1.386461 -1.130254 2.279582 6 1 0 0.280229 -1.159664 1.687006 7 1 0 -1.386396 1.130468 2.279537 8 1 0 0.280237 1.159844 1.686806 9 6 0 -2.042681 -0.727689 -0.673208 10 1 0 -2.583370 -1.228869 -1.470998 11 6 0 -2.042738 0.727567 -0.673254 12 1 0 -2.583473 1.228650 -1.471074 13 1 0 -1.059427 2.463839 0.096159 14 1 0 -1.059204 -2.463819 0.096329 15 6 0 0.736915 0.674438 -1.080199 16 1 0 0.288566 1.448587 -1.665225 17 6 0 0.736876 -0.674429 -1.080176 18 1 0 0.288525 -1.448565 -1.665220 19 8 0 1.691018 -1.167473 -0.172965 20 8 0 1.691096 1.167451 -0.173014 21 6 0 2.357844 -0.000022 0.386573 22 1 0 3.400373 -0.000064 0.041479 23 1 0 2.208780 0.000005 1.473168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501283 0.000000 3 C 2.561892 2.794685 0.000000 4 C 1.542021 2.561900 1.501283 0.000000 5 H 1.113161 2.105591 3.278918 2.173753 0.000000 6 H 1.108518 2.155002 3.335639 2.192154 1.769142 7 H 2.173754 3.278991 2.105601 1.113159 2.260722 8 H 2.192157 3.335589 2.154998 1.108520 2.893755 9 C 2.499510 1.349202 2.426385 2.914046 3.051500 10 H 3.492385 2.136495 3.381215 3.998300 3.938167 11 C 2.914025 2.426378 1.349201 2.499518 3.549851 12 H 3.998279 3.381210 2.136492 3.492392 4.589629 13 H 3.523631 3.867469 1.089063 2.194862 4.218032 14 H 2.194864 1.089063 3.867467 3.523630 2.579164 15 C 3.266373 3.145200 2.474439 2.930714 4.365061 16 H 3.962129 3.734593 2.418786 3.351233 5.001763 17 C 2.930728 2.474351 3.145202 3.266346 4.000539 18 H 3.351304 2.418754 3.734564 3.962129 4.297483 19 O 2.945146 2.979303 3.924579 3.503491 3.935384 20 O 3.503504 3.924545 2.979492 2.945183 4.556976 21 C 3.358334 3.879794 3.879926 3.358362 4.345196 22 H 4.434263 4.864422 4.864569 4.434295 5.403722 23 H 3.039718 3.948983 3.949115 3.039761 3.854030 6 7 8 9 10 6 H 0.000000 7 H 2.893689 0.000000 8 H 2.319509 1.769140 0.000000 9 C 3.339630 3.549952 3.811614 0.000000 10 H 4.263564 4.589741 4.886504 1.086275 0.000000 11 C 3.811646 3.051572 3.339605 1.455256 2.180899 12 H 4.886544 3.938238 4.263541 2.180896 2.457519 13 H 4.177948 2.579132 2.454641 3.427034 4.291209 14 H 2.454619 4.218098 4.177877 2.138589 2.510915 15 C 3.351107 4.000529 2.846136 3.139706 3.847023 16 H 4.247410 4.297422 3.364454 3.339908 3.931222 17 C 2.846275 4.365044 3.351011 2.809697 3.388831 18 H 3.364662 5.001787 4.247346 2.634060 2.886826 19 O 2.334498 4.556948 3.296280 3.792646 4.467555 20 O 3.296315 3.935395 2.334419 4.216971 5.069336 21 C 2.711528 4.345188 2.711522 4.584458 5.419984 22 H 3.713184 5.403717 3.713184 5.537784 6.293070 23 H 2.260503 3.854020 2.260564 4.817820 5.756991 11 12 13 14 15 11 C 0.000000 12 H 1.086276 0.000000 13 H 2.138584 2.510902 0.000000 14 H 3.427031 4.291209 4.927658 0.000000 15 C 2.809786 3.388940 2.795107 3.802488 0.000000 16 H 2.634170 2.886984 2.439323 4.497385 1.068915 17 C 3.139655 3.846977 3.802526 2.794993 1.348867 18 H 3.339810 3.931100 4.497370 2.439296 2.247319 19 O 4.216918 5.069297 4.563311 3.052335 2.264072 20 O 3.792790 4.467734 3.052614 4.563203 1.405883 21 C 4.584512 5.420066 4.222878 4.222648 2.287734 22 H 5.537847 6.293169 5.095451 5.095186 2.967680 23 H 4.817871 5.757067 4.318311 4.318082 3.023397 16 17 18 19 20 16 H 0.000000 17 C 2.247323 0.000000 18 H 2.897151 1.068916 0.000000 19 O 3.322270 1.405884 2.067081 0.000000 20 O 2.067080 2.264068 3.322262 2.334924 0.000000 21 C 3.254267 2.287732 3.254261 1.456256 1.456257 22 H 3.833375 2.967675 3.833351 2.081040 2.081040 23 H 3.954127 3.023397 3.954138 2.083467 2.083469 21 22 23 21 C 0.000000 22 H 1.098160 0.000000 23 H 1.096772 1.862693 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): 1.8426346 1.0522917 0.9865059 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 380.2171553709 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.318255321666E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 -0.002383161 -0.000145217 0.001105987 2 6 -0.014495690 -0.003716554 0.008300965 3 6 -0.014493027 0.003715818 0.008298612 4 6 -0.002383513 0.000144915 0.001104681 5 1 0.000756382 0.000058749 0.000818082 6 1 0.000060632 0.000077665 -0.000944397 7 1 0.000756143 -0.000058631 0.000817685 8 1 0.000060432 -0.000077696 -0.000944283 9 6 -0.001018733 -0.000702869 0.000188745 10 1 0.000279033 0.000108320 -0.000336630 11 6 -0.001019156 0.000703797 0.000188531 12 1 0.000278846 -0.000108210 -0.000336516 13 1 -0.001817487 0.000443658 0.001090634 14 1 -0.001817714 -0.000443750 0.001090757 15 6 0.013357023 -0.000422727 -0.010979924 16 1 0.000351425 0.000048365 -0.000122434 17 6 0.013359836 0.000421914 -0.010982834 18 1 0.000351413 -0.000048445 -0.000122426 19 8 0.003541710 0.000027813 0.000264175 20 8 0.003540597 -0.000027211 0.000266012 21 6 0.002395372 0.000000266 0.000999509 22 1 0.000233822 0.000000087 0.000170481 23 1 0.000105813 -0.000000056 0.000064590 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495690 RMS 0.004251853 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 = 0.000000454 at pt 34 Maximum DWI gradient std dev = 0.002305430 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.31869 # 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 -0.734139 -0.771058 1.455580 2 6 0 -1.271762 -1.401047 0.203751 3 6 0 -1.271876 1.401054 0.203655 4 6 0 -0.734148 0.771201 1.455508 5 1 0 -1.377199 -1.129820 2.290246 6 1 0 0.281227 -1.158734 1.675137 7 1 0 -1.377137 1.130036 2.290195 8 1 0 0.281233 1.158913 1.674938 9 6 0 -2.043796 -0.728366 -0.673050 10 1 0 -2.580236 -1.227674 -1.475058 11 6 0 -2.043854 0.728245 -0.673097 12 1 0 -2.580342 1.227456 -1.475133 13 1 0 -1.082905 2.469490 0.110199 14 1 0 -1.082685 -2.469470 0.110370 15 6 0 0.750932 0.673969 -1.091619 16 1 0 0.293596 1.449318 -1.667610 17 6 0 0.750896 -0.673961 -1.091599 18 1 0 0.293554 -1.449297 -1.667605 19 8 0 1.693971 -1.167422 -0.172871 20 8 0 1.694049 1.167401 -0.172918 21 6 0 2.360438 -0.000022 0.387619 22 1 0 3.403438 -0.000062 0.043777 23 1 0 2.210027 0.000004 1.473957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501000 0.000000 3 C 2.564088 2.802100 0.000000 4 C 1.542259 2.564095 1.500999 0.000000 5 H 1.113060 2.106689 3.281810 2.173519 0.000000 6 H 1.108813 2.153014 3.336150 2.191774 1.769060 7 H 2.173519 3.281879 2.106699 1.113059 2.259856 8 H 2.191777 3.336102 2.153010 1.108814 2.892629 9 C 2.499619 1.348079 2.428765 2.914556 3.063763 10 H 3.493596 2.135547 3.382320 3.998969 3.954034 11 C 2.914538 2.428759 1.348079 2.499627 3.560651 12 H 3.998951 3.382316 2.135545 3.493602 4.602432 13 H 3.526023 3.876270 1.089036 2.194464 4.218323 14 H 2.194466 1.089036 3.876268 3.526021 2.575512 15 C 3.283559 3.174108 2.509609 2.950046 4.384017 16 H 3.967446 3.751922 2.440219 3.357077 5.010802 17 C 2.950064 2.509528 3.174110 3.283535 4.021625 18 H 3.357149 2.440188 3.751891 3.967445 4.307907 19 O 2.950369 2.998666 3.941458 3.507940 3.937060 20 O 3.507951 3.941425 2.998851 2.950404 4.558176 21 C 3.363249 3.897378 3.897507 3.363278 4.343543 22 H 4.439275 4.883220 4.883364 4.439307 5.401617 23 H 3.043515 3.962224 3.962354 3.043559 3.848509 6 7 8 9 10 6 H 0.000000 7 H 2.892566 0.000000 8 H 2.317647 1.769058 0.000000 9 C 3.332407 3.560746 3.805343 0.000000 10 H 4.256343 4.602540 4.879168 1.086412 0.000000 11 C 3.805377 3.063829 3.332383 1.456611 2.180932 12 H 4.879209 3.954098 4.256320 2.180930 2.455129 13 H 4.180179 2.575479 2.454973 3.429733 4.292325 14 H 2.454951 4.218387 4.180109 2.137505 2.509641 15 C 3.351769 4.021609 2.847740 3.154719 3.854861 16 H 4.239817 4.307843 3.355163 3.345872 3.932209 17 C 2.847880 4.384001 3.351677 2.826385 3.398541 18 H 3.355370 5.010824 4.239754 2.640472 2.888748 19 O 2.326167 4.558148 3.289691 3.796559 4.468576 20 O 3.289723 3.937068 2.326090 4.220847 5.069661 21 C 2.706184 4.343535 2.706181 4.588332 5.420974 22 H 3.708376 5.401612 3.708379 5.542258 6.294302 23 H 2.259074 3.848501 2.259139 4.820288 5.757647 11 12 13 14 15 11 C 0.000000 12 H 1.086413 0.000000 13 H 2.137501 2.509630 0.000000 14 H 3.429730 4.292326 4.938960 0.000000 15 C 2.826471 3.398649 2.833940 3.832511 0.000000 16 H 2.640582 2.888908 2.469030 4.517993 1.068686 17 C 3.154672 3.854819 3.832549 2.833831 1.347930 18 H 3.345776 3.932090 4.517977 2.469004 2.247046 19 O 4.220796 5.069623 4.584572 3.079833 2.263657 20 O 3.796703 4.468756 3.080107 4.584466 1.406042 21 C 4.588386 5.421057 4.246418 4.246191 2.287557 22 H 5.542321 6.294403 5.121559 5.121299 2.962976 23 H 4.820340 5.757725 4.336080 4.335853 3.027435 16 17 18 19 20 16 H 0.000000 17 C 2.247049 0.000000 18 H 2.898615 1.068686 0.000000 19 O 3.323045 1.406043 2.067572 0.000000 20 O 2.067571 2.263653 3.323038 2.334823 0.000000 21 C 3.255210 2.287555 3.255204 1.456417 1.456418 22 H 3.834145 2.962970 3.834121 2.081331 2.081331 23 H 3.955081 3.027436 3.955093 2.083564 2.083566 21 22 23 21 C 0.000000 22 H 1.098214 0.000000 23 H 1.096702 1.862699 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): 1.8356414 1.0458008 0.9816222 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 379.7515471280 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.344982710261E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 -0.002454108 -0.000120010 0.001201402 2 6 -0.013308908 -0.003063184 0.007599944 3 6 -0.013306646 0.003062604 0.007597964 4 6 -0.002454416 0.000119748 0.001200262 5 1 0.000710654 0.000033444 0.000754187 6 1 0.000027775 0.000081567 -0.000890751 7 1 0.000710445 -0.000033335 0.000753844 8 1 0.000027603 -0.000081607 -0.000890651 9 6 -0.001015663 -0.000516908 0.000108374 10 1 0.000214074 0.000083251 -0.000270775 11 6 -0.001015983 0.000517703 0.000108133 12 1 0.000213924 -0.000083163 -0.000270695 13 1 -0.001788279 0.000391063 0.001066691 14 1 -0.001788519 -0.000391156 0.001066819 15 6 0.012222434 -0.000290376 -0.009864609 16 1 0.000444678 0.000030308 -0.000225217 17 6 0.012224516 0.000289638 -0.009866791 18 1 0.000444664 -0.000030380 -0.000225200 19 8 0.003619180 0.000111010 -0.000049925 20 8 0.003617954 -0.000110469 -0.000048064 21 6 0.002334501 0.000000222 0.000907923 22 1 0.000234435 0.000000083 0.000181400 23 1 0.000085687 -0.000000054 0.000055735 ------------------------------------------------------------------- Cartesian Forces: Max 0.013308908 RMS 0.003893055 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 = 0.000000203 at pt 34 Maximum DWI gradient std dev = 0.002252809 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 2.57637 # 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 -0.737086 -0.771156 1.457021 2 6 0 -1.286958 -1.404342 0.212411 3 6 0 -1.287070 1.404348 0.212313 4 6 0 -0.737096 0.771299 1.456947 5 1 0 -1.367867 -1.129664 2.300922 6 1 0 0.281877 -1.157709 1.663066 7 1 0 -1.367807 1.129881 2.300867 8 1 0 0.281880 1.157888 1.662868 9 6 0 -2.045008 -0.728901 -0.672968 10 1 0 -2.577648 -1.226688 -1.478612 11 6 0 -2.045066 0.728781 -0.673015 12 1 0 -2.577756 1.226471 -1.478686 13 1 0 -1.107761 2.474954 0.124992 14 1 0 -1.107544 -2.474936 0.125165 15 6 0 0.764850 0.673611 -1.102742 16 1 0 0.300177 1.449812 -1.671331 17 6 0 0.764816 -0.673605 -1.102724 18 1 0 0.300135 -1.449793 -1.671326 19 8 0 1.697244 -1.167306 -0.173041 20 8 0 1.697320 1.167285 -0.173087 21 6 0 2.363179 -0.000022 0.388646 22 1 0 3.406767 -0.000061 0.046420 23 1 0 2.211082 0.000004 1.474688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500779 0.000000 3 C 2.566047 2.808690 0.000000 4 C 1.542455 2.566054 1.500779 0.000000 5 H 1.112916 2.108049 3.284819 2.173436 0.000000 6 H 1.109127 2.150923 3.336228 2.191315 1.768983 7 H 2.173436 3.284885 2.108058 1.112914 2.259544 8 H 2.191318 3.336181 2.150920 1.109129 2.891655 9 C 2.499860 1.347129 2.430833 2.915094 3.076224 10 H 3.494727 2.134713 3.383367 3.999636 3.969617 11 C 2.915078 2.430827 1.347128 2.499867 3.571655 12 H 3.999620 3.383363 2.134711 3.494732 4.615262 13 H 3.528304 3.884417 1.089024 2.194069 4.218483 14 H 2.194071 1.089024 3.884414 3.528302 2.571273 15 C 3.300841 3.202723 2.544350 2.969409 4.402864 16 H 3.974318 3.770103 2.463642 3.364884 5.021440 17 C 2.969432 2.544275 3.202725 3.300819 4.042417 18 H 3.364956 2.463614 3.770071 3.974316 4.320123 19 O 2.956349 3.018314 3.958286 3.512985 3.939139 20 O 3.512996 3.958256 3.018495 2.956383 4.559832 21 C 3.368637 3.914930 3.915056 3.368665 4.342072 22 H 4.444761 4.902103 4.902243 4.444793 5.399621 23 H 3.047408 3.975149 3.975278 3.047452 3.842875 6 7 8 9 10 6 H 0.000000 7 H 2.891594 0.000000 8 H 2.315597 1.768981 0.000000 9 C 3.324955 3.571746 3.798752 0.000000 10 H 4.248738 4.615365 4.871550 1.086535 0.000000 11 C 3.798787 3.076286 3.324930 1.457683 2.180938 12 H 4.871593 3.969676 4.248716 2.180936 2.453159 13 H 4.182464 2.571240 2.455774 3.432181 4.293515 14 H 2.455751 4.218545 4.182397 2.136468 2.508273 15 C 3.352117 4.042396 2.848927 3.169709 3.863251 16 H 4.232931 4.320056 3.347005 3.353120 3.934802 17 C 2.849067 4.402849 3.352029 2.843038 3.408704 18 H 3.347210 5.021460 4.232869 2.648792 2.892845 19 O 2.318328 4.559806 3.283344 3.800865 4.470206 20 O 3.283373 3.939144 2.318252 4.224976 5.070587 21 C 2.701149 4.342065 2.701148 4.592429 5.422466 22 H 3.703867 5.399617 3.703873 5.547124 6.296314 23 H 2.257790 3.842869 2.257859 4.822658 5.758358 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 H 2.136464 2.508263 0.000000 14 H 3.432178 4.293516 4.949891 0.000000 15 C 2.843121 3.408813 2.873820 3.863543 0.000000 16 H 2.648903 2.893007 2.501996 4.540124 1.068505 17 C 3.169665 3.863214 3.863581 2.873715 1.347216 18 H 3.353025 3.934686 4.540107 2.501971 2.246796 19 O 4.224927 5.070552 4.606836 3.108964 2.263333 20 O 3.801009 4.470388 3.109233 4.606733 1.406226 21 C 4.592483 5.422550 4.271117 4.270894 2.287504 22 H 5.547187 6.296416 5.149062 5.148807 2.958739 23 H 4.822711 5.758438 4.354512 4.354287 3.031250 16 17 18 19 20 16 H 0.000000 17 C 2.246798 0.000000 18 H 2.899605 1.068506 0.000000 19 O 3.323549 1.406226 2.067987 0.000000 20 O 2.067986 2.263330 3.323544 2.334591 0.000000 21 C 3.255995 2.287502 3.255990 1.456542 1.456543 22 H 3.834541 2.958733 3.834519 2.081609 2.081608 23 H 3.956127 3.031251 3.956138 2.083663 2.083665 21 22 23 21 C 0.000000 22 H 1.098269 0.000000 23 H 1.096640 1.862689 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): 1.8288799 1.0391451 0.9766534 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 379.2799807123 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.369537980825E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.002484355 -0.000095140 0.001255839 2 6 -0.012167831 -0.002479352 0.006922071 3 6 -0.012165912 0.002478906 0.006920415 4 6 -0.002484626 0.000094918 0.001254863 5 1 0.000652901 0.000014938 0.000683843 6 1 -0.000005499 0.000081237 -0.000825350 7 1 0.000652720 -0.000014839 0.000683550 8 1 -0.000005645 -0.000081282 -0.000825263 9 6 -0.001004028 -0.000381640 0.000053129 10 1 0.000161281 0.000062374 -0.000217018 11 6 -0.001004255 0.000382320 0.000052864 12 1 0.000161166 -0.000062304 -0.000216966 13 1 -0.001722033 0.000332631 0.001022717 14 1 -0.001722272 -0.000332718 0.001022842 15 6 0.011121045 -0.000201099 -0.008783482 16 1 0.000501236 0.000018510 -0.000290825 17 6 0.011122547 0.000200439 -0.008785065 18 1 0.000501217 -0.000018574 -0.000290798 19 8 0.003671022 0.000163297 -0.000344125 20 8 0.003669712 -0.000162838 -0.000342285 21 6 0.002255337 0.000000190 0.000812213 22 1 0.000232645 0.000000078 0.000190624 23 1 0.000063629 -0.000000050 0.000046208 ------------------------------------------------------------------- Cartesian Forces: Max 0.012167831 RMS 0.003549035 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 = 0.000000041 at pt 33 Maximum DWI gradient std dev = 0.002352589 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 2.83406 # 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 -0.740333 -0.771230 1.458646 2 6 0 -1.302126 -1.407233 0.221026 3 6 0 -1.302235 1.407239 0.220925 4 6 0 -0.740343 0.771373 1.458571 5 1 0 -1.358620 -1.129733 2.311514 6 1 0 0.282105 -1.156629 1.650930 7 1 0 -1.358563 1.129951 2.311455 8 1 0 0.282106 1.156807 1.650734 9 6 0 -2.046324 -0.729327 -0.672942 10 1 0 -2.575538 -1.225892 -1.481736 11 6 0 -2.046382 0.729207 -0.672989 12 1 0 -2.575647 1.225676 -1.481810 13 1 0 -1.133695 2.480123 0.140373 14 1 0 -1.133481 -2.480107 0.140547 15 6 0 0.778667 0.673335 -1.113541 16 1 0 0.308062 1.450135 -1.676139 17 6 0 0.778635 -0.673329 -1.113525 18 1 0 0.308019 -1.450116 -1.676133 19 8 0 1.700865 -1.167141 -0.173503 20 8 0 1.700940 1.167121 -0.173547 21 6 0 2.366066 -0.000021 0.389646 22 1 0 3.410370 -0.000060 0.049442 23 1 0 2.211888 0.000003 1.475340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500605 0.000000 3 C 2.567764 2.814471 0.000000 4 C 1.542604 2.567770 1.500604 0.000000 5 H 1.112739 2.109583 3.287851 2.173473 0.000000 6 H 1.109453 2.148772 3.335935 2.190798 1.768919 7 H 2.173473 3.287914 2.109591 1.112738 2.259684 8 H 2.190801 3.335889 2.148769 1.109454 2.890827 9 C 2.500207 1.346315 2.432607 2.915653 3.088728 10 H 3.495789 2.133977 3.384337 4.000302 3.984832 11 C 2.915638 2.432603 1.346315 2.500213 3.582728 12 H 4.000287 3.384334 2.133975 3.495793 4.628004 13 H 3.530422 3.891839 1.089025 2.193672 4.218472 14 H 2.193674 1.089026 3.891837 3.530420 2.566573 15 C 3.318174 3.231026 2.578676 2.988773 4.421544 16 H 3.982520 3.788995 2.488724 3.374355 5.033381 17 C 2.988798 2.578606 3.231028 3.318153 4.062888 18 H 3.374428 2.488698 3.788961 3.982518 4.333782 19 O 2.963124 3.038298 3.975125 3.518665 3.941720 20 O 3.518675 3.975096 3.038475 2.963155 4.562014 21 C 3.374498 3.932469 3.932592 3.374526 4.340865 22 H 4.450719 4.921098 4.921235 4.450750 5.397815 23 H 3.051342 3.987721 3.987848 3.051387 3.837189 6 7 8 9 10 6 H 0.000000 7 H 2.890767 0.000000 8 H 2.313436 1.768917 0.000000 9 C 3.317311 3.582814 3.791907 0.000000 10 H 4.240816 4.628102 4.863718 1.086643 0.000000 11 C 3.791943 3.088786 3.317286 1.458534 2.180939 12 H 4.863763 3.984886 4.240794 2.180937 2.451569 13 H 4.184763 2.566540 2.457000 3.434376 4.294730 14 H 2.456977 4.218533 4.184697 2.135481 2.506868 15 C 3.352259 4.062862 2.849830 3.184676 3.872121 16 H 4.226733 4.333712 3.339879 3.361486 3.938789 17 C 2.849971 4.421530 3.352173 2.859658 3.419267 18 H 3.340083 5.033398 4.226672 2.658733 2.898788 19 O 2.311178 4.561989 3.277415 3.805594 4.472421 20 O 3.277441 3.941722 2.311102 4.229408 5.072094 21 C 2.696566 4.340858 2.696568 4.596756 5.424415 22 H 3.699792 5.397810 3.699799 5.552403 6.299069 23 H 2.256699 3.837185 2.256771 4.824874 5.759042 11 12 13 14 15 11 C 0.000000 12 H 1.086643 0.000000 13 H 2.135477 2.506859 0.000000 14 H 3.434374 4.294731 4.960230 0.000000 15 C 2.859739 3.419376 2.914432 3.895285 0.000000 16 H 2.658844 2.898952 2.537568 4.563463 1.068365 17 C 3.184635 3.872088 3.895321 2.914332 1.346664 18 H 3.361392 3.938675 4.563443 2.537544 2.246567 19 O 4.229360 5.072061 4.629880 3.139431 2.263067 20 O 3.805737 4.472603 3.139694 4.629780 1.406414 21 C 4.596810 5.424501 4.296694 4.296476 2.287535 22 H 5.552467 6.299172 5.177655 5.177405 2.954971 23 H 4.824927 5.759124 4.373335 4.373112 3.034766 16 17 18 19 20 16 H 0.000000 17 C 2.246568 0.000000 18 H 2.900251 1.068365 0.000000 19 O 3.323846 1.406414 2.068331 0.000000 20 O 2.068330 2.263064 3.323841 2.334262 0.000000 21 C 3.256655 2.287532 3.256651 1.456639 1.456640 22 H 3.834711 2.954964 3.834690 2.081872 2.081871 23 H 3.957178 3.034767 3.957189 2.083759 2.083761 21 22 23 21 C 0.000000 22 H 1.098322 0.000000 23 H 1.096586 1.862672 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): 1.8223747 1.0323334 0.9715925 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 378.8037073336 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000101 0.000000 0.000174 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=911009. 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) = -0.391983979460E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=3.35D-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 -0.002485877 -0.000073187 0.001277683 2 6 -0.011084287 -0.001972892 0.006275735 3 6 -0.011082659 0.001972555 0.006274358 4 6 -0.002486114 0.000073004 0.001276861 5 1 0.000587677 0.000002575 0.000611938 6 1 -0.000037422 0.000077833 -0.000752979 7 1 0.000587523 -0.000002485 0.000611691 8 1 -0.000037545 -0.000077881 -0.000752903 9 6 -0.000990671 -0.000283631 0.000021783 10 1 0.000119704 0.000045641 -0.000174023 11 6 -0.000990812 0.000284209 0.000021502 12 1 0.000119621 -0.000045587 -0.000173995 13 1 -0.001628960 0.000273091 0.000963837 14 1 -0.001629190 -0.000273167 0.000963955 15 6 0.010069564 -0.000140315 -0.007762062 16 1 0.000529065 0.000010993 -0.000327212 17 6 0.010070621 0.000139734 -0.007763175 18 1 0.000529037 -0.000011051 -0.000327174 19 8 0.003703870 0.000187933 -0.000609543 20 8 0.003702512 -0.000187565 -0.000607765 21 6 0.002164245 0.000000167 0.000716882 22 1 0.000228918 0.000000073 0.000198132 23 1 0.000041181 -0.000000046 0.000036474 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084287 RMS 0.003225022 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 = 0.000000064 at pt 70 Maximum DWI gradient std dev = 0.002550449 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.09175 # 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 -0.743890 -0.771283 1.460444 2 6 0 -1.317279 -1.409736 0.229594 3 6 0 -1.317386 1.409742 0.229492 4 6 0 -0.743901 0.771425 1.460368 5 1 0 -1.349605 -1.129976 2.321951 6 1 0 0.281852 -1.155524 1.638856 7 1 0 -1.349550 1.130195 2.321887 8 1 0 0.281851 1.155702 1.638660 9 6 0 -2.047757 -0.729665 -0.672949 10 1 0 -2.573838 -1.225264 -1.484502 11 6 0 -2.047815 0.729546 -0.672997 12 1 0 -2.573948 1.225048 -1.484575 13 1 0 -1.160430 2.484912 0.156176 14 1 0 -1.160221 -2.484897 0.156353 15 6 0 0.792381 0.673118 -1.123997 16 1 0 0.317037 1.450333 -1.681814 17 6 0 0.792350 -0.673113 -1.123982 18 1 0 0.316994 -1.450316 -1.681807 19 8 0 1.704871 -1.166946 -0.174278 20 8 0 1.704944 1.166925 -0.174320 21 6 0 2.369102 -0.000021 0.390611 22 1 0 3.414259 -0.000059 0.052873 23 1 0 2.212396 0.000002 1.475897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500463 0.000000 3 C 2.569242 2.819478 0.000000 4 C 1.542708 2.569247 1.500462 0.000000 5 H 1.112539 2.111224 3.290833 2.173598 0.000000 6 H 1.109784 2.146593 3.335335 2.190242 1.768876 7 H 2.173597 3.290894 2.111231 1.112539 2.260171 8 H 2.190245 3.335289 2.146590 1.109785 2.890130 9 C 2.500634 1.345615 2.434112 2.916223 3.101144 10 H 3.496786 2.133330 3.385218 4.000962 3.999613 11 C 2.916210 2.434109 1.345615 2.500638 3.593749 12 H 4.000948 3.385216 2.133328 3.496789 4.640560 13 H 3.532340 3.898497 1.089037 2.193274 4.218268 14 H 2.193276 1.089037 3.898495 3.532338 2.561541 15 C 3.335529 3.259011 2.612597 3.008117 4.440023 16 H 3.991858 3.808473 2.515169 3.385234 5.046367 17 C 3.008144 2.612531 3.259012 3.335509 4.083032 18 H 3.385307 2.515144 3.808437 3.991853 4.348591 19 O 2.970740 3.058667 3.992040 3.525029 3.944914 20 O 3.525038 3.992012 3.058840 2.970769 4.564799 21 C 3.380845 3.950016 3.950137 3.380872 4.340006 22 H 4.457157 4.940229 4.940363 4.457187 5.396278 23 H 3.055282 3.999905 4.000032 3.055328 3.831515 6 7 8 9 10 6 H 0.000000 7 H 2.890072 0.000000 8 H 2.311226 1.768875 0.000000 9 C 3.309513 3.593831 3.784867 0.000000 10 H 4.232634 4.640653 4.855728 1.086737 0.000000 11 C 3.784905 3.101197 3.309488 1.459211 2.180945 12 H 4.855774 3.999663 4.232611 2.180944 2.450312 13 H 4.187039 2.561509 2.458605 3.436321 4.295922 14 H 2.458581 4.218326 4.186976 2.134550 2.505472 15 C 3.352302 4.083001 2.850579 3.199629 3.881397 16 H 4.221206 4.348519 3.333706 3.370823 3.943971 17 C 2.850720 4.440008 3.352218 2.876254 3.430170 18 H 3.333907 5.046382 4.221145 2.670052 2.906284 19 O 2.304900 4.564776 3.272067 3.810788 4.475202 20 O 3.272090 3.944912 2.304825 4.234200 5.074162 21 C 2.692567 4.339999 2.692571 4.601324 5.426778 22 H 3.696270 5.396274 3.696280 5.558125 6.302535 23 H 2.255837 3.831513 2.255912 4.826890 5.759625 11 12 13 14 15 11 C 0.000000 12 H 1.086737 0.000000 13 H 2.134547 2.505465 0.000000 14 H 3.436319 4.295924 4.969809 0.000000 15 C 2.876334 3.430279 2.955488 3.927468 0.000000 16 H 2.670163 2.906450 2.575164 4.587721 1.068258 17 C 3.199591 3.881367 3.927503 2.955393 1.346231 18 H 3.370730 3.943859 4.587699 2.575141 2.246356 19 O 4.234153 5.074131 4.653517 3.170971 2.262839 20 O 3.810929 4.475384 3.171228 4.653420 1.406592 21 C 4.601379 5.426865 4.322899 4.322685 2.287620 22 H 5.558189 6.302639 5.207066 5.206821 2.951683 23 H 4.826944 5.759708 4.392312 4.392092 3.037923 16 17 18 19 20 16 H 0.000000 17 C 2.246358 0.000000 18 H 2.900649 1.068258 0.000000 19 O 3.323988 1.406593 2.068609 0.000000 20 O 2.068609 2.262836 3.323984 2.333871 0.000000 21 C 3.257214 2.287617 3.257210 1.456714 1.456715 22 H 3.834783 2.951677 3.834763 2.082122 2.082121 23 H 3.958154 3.037925 3.958165 2.083849 2.083851 21 22 23 21 C 0.000000 22 H 1.098371 0.000000 23 H 1.096541 1.862652 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): 1.8161401 1.0253699 0.9664285 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 378.3233004619 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.412413040132E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.002467899 -0.000055363 0.001274275 2 6 -0.010062488 -0.001544010 0.005663865 3 6 -0.010061106 0.001543759 0.005662727 4 6 -0.002468105 0.000055217 0.001273593 5 1 0.000518683 -0.000004944 0.000541733 6 1 -0.000066711 0.000072546 -0.000677455 7 1 0.000518552 0.000005023 0.000541527 8 1 -0.000066813 -0.000072593 -0.000677389 9 6 -0.000979530 -0.000212836 0.000012452 10 1 0.000087528 0.000032685 -0.000139866 11 6 -0.000979592 0.000213326 0.000012161 12 1 0.000087471 -0.000032643 -0.000139856 13 1 -0.001517871 0.000216026 0.000894640 14 1 -0.001518086 -0.000216090 0.000894748 15 6 0.009077793 -0.000098522 -0.006814425 16 1 0.000535248 0.000006250 -0.000341694 17 6 0.009078517 0.000098015 -0.006815176 18 1 0.000535213 -0.000006302 -0.000341648 19 8 0.003720527 0.000190509 -0.000840982 20 8 0.003719153 -0.000190231 -0.000839292 21 6 0.002066315 0.000000152 0.000625286 22 1 0.000223622 0.000000067 0.000203893 23 1 0.000019576 -0.000000041 0.000026883 ------------------------------------------------------------------- Cartesian Forces: Max 0.010062488 RMS 0.002923430 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 = 0.000000129 at pt 69 Maximum DWI gradient std dev = 0.002804185 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.34944 # 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 -0.747776 -0.771315 1.462407 2 6 0 -1.332420 -1.411876 0.238110 3 6 0 -1.332525 1.411881 0.238006 4 6 0 -0.747787 0.771457 1.462330 5 1 0 -1.340960 -1.130346 2.332176 6 1 0 0.281062 -1.154419 1.626957 7 1 0 -1.340907 1.130567 2.332109 8 1 0 0.281059 1.154595 1.626763 9 6 0 -2.049328 -0.729934 -0.672963 10 1 0 -2.572490 -1.224777 -1.486967 11 6 0 -2.049387 0.729816 -0.673011 12 1 0 -2.572601 1.224563 -1.487040 13 1 0 -1.187713 2.489262 0.172243 14 1 0 -1.187507 -2.489248 0.172422 15 6 0 0.805988 0.672947 -1.134095 16 1 0 0.326919 1.450443 -1.688167 17 6 0 0.805958 -0.672942 -1.134081 18 1 0 0.326875 -1.450426 -1.688160 19 8 0 1.709298 -1.166736 -0.175387 20 8 0 1.709370 1.166716 -0.175427 21 6 0 2.372294 -0.000021 0.391535 22 1 0 3.418445 -0.000058 0.056748 23 1 0 2.212565 0.000002 1.476345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500343 0.000000 3 C 2.570493 2.823757 0.000000 4 C 1.542772 2.570497 1.500343 0.000000 5 H 1.112326 2.112924 3.293712 2.173785 0.000000 6 H 1.110115 2.144412 3.334478 2.189665 1.768861 7 H 2.173785 3.293770 2.112930 1.112325 2.260914 8 H 2.189668 3.334433 2.144410 1.110116 2.889552 9 C 2.501111 1.345012 2.435374 2.916789 3.113355 10 H 3.497716 2.132761 3.386002 4.001605 4.013905 11 C 2.916778 2.435370 1.345011 2.501115 3.604611 12 H 4.001593 3.386001 2.132759 3.497718 4.652843 13 H 3.534038 3.904376 1.089057 2.192877 4.217862 14 H 2.192879 1.089057 3.904374 3.534036 2.556306 15 C 3.352894 3.286673 2.646114 3.027431 4.458283 16 H 4.002161 3.828422 2.542712 3.397300 5.060183 17 C 3.027461 2.646052 3.286673 3.352874 4.102855 18 H 3.397372 2.542688 3.828384 4.002156 4.364313 19 O 2.979252 3.079468 4.009096 3.532135 3.948832 20 O 3.532143 4.009069 3.079636 2.979278 4.568269 21 C 3.387698 3.967591 3.967710 3.387726 4.339583 22 H 4.464092 4.959520 4.959651 4.464122 5.395096 23 H 3.059206 4.011675 4.011801 3.059252 3.825921 6 7 8 9 10 6 H 0.000000 7 H 2.889496 0.000000 8 H 2.309014 1.768860 0.000000 9 C 3.301596 3.604689 3.777684 0.000000 10 H 4.224243 4.652933 4.847625 1.086817 0.000000 11 C 3.777722 3.113405 3.301571 1.459750 2.180962 12 H 4.847672 4.013951 4.224221 2.180962 2.449340 13 H 4.189260 2.556274 2.460539 3.438019 4.297054 14 H 2.460516 4.217919 4.189199 2.133681 2.504123 15 C 3.352345 4.102821 2.851292 3.214583 3.891014 16 H 4.216332 4.364239 3.328421 3.381011 3.950172 17 C 2.851432 4.458268 3.352264 2.892842 3.441360 18 H 3.328621 5.060196 4.216271 2.682551 2.915084 19 O 2.299664 4.568248 3.267444 3.816497 4.478540 20 O 3.267464 3.948827 2.299589 4.239415 5.076781 21 C 2.689266 4.339576 2.689273 4.606156 5.429520 22 H 3.693410 5.395092 3.693421 5.564327 6.306686 23 H 2.255232 3.825921 2.255311 4.828671 5.760039 11 12 13 14 15 11 C 0.000000 12 H 1.086817 0.000000 13 H 2.133678 2.504117 0.000000 14 H 3.438018 4.297055 4.978510 0.000000 15 C 2.892921 3.441470 2.996725 3.959859 0.000000 16 H 2.682662 2.915252 2.614265 4.612639 1.068177 17 C 3.214547 3.890985 3.959892 2.996635 1.345889 18 H 3.380918 3.950061 4.612615 2.614243 2.246163 19 O 4.239370 5.076752 4.677590 3.203356 2.262637 20 O 3.816638 4.478722 3.203606 4.677496 1.406752 21 C 4.606211 5.429608 4.349514 4.349304 2.287739 22 H 5.564391 6.306791 5.237055 5.236816 2.948893 23 H 4.828726 5.760123 4.411235 4.411017 3.040676 16 17 18 19 20 16 H 0.000000 17 C 2.246164 0.000000 18 H 2.900869 1.068178 0.000000 19 O 3.324019 1.406752 2.068829 0.000000 20 O 2.068829 2.262635 3.324016 2.333452 0.000000 21 C 3.257693 2.287736 3.257690 1.456773 1.456774 22 H 3.834868 2.948887 3.834849 2.082356 2.082355 23 H 3.958987 3.040678 3.958997 2.083932 2.083934 21 22 23 21 C 0.000000 22 H 1.098414 0.000000 23 H 1.096506 1.862633 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): 1.8101833 1.0182563 0.9611478 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 377.8388554303 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.430935814770E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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 -0.002436691 -0.000041863 0.001251658 2 6 -0.009102718 -0.001188429 0.005086967 3 6 -0.009101540 0.001188247 0.005086029 4 6 -0.002436866 0.000041753 0.001251101 5 1 0.000448810 -0.000009006 0.000475196 6 1 -0.000092497 0.000066378 -0.000601652 7 1 0.000448699 0.000009076 0.000475027 8 1 -0.000092581 -0.000066425 -0.000601595 9 6 -0.000972750 -0.000161775 0.000022355 10 1 0.000062603 0.000022972 -0.000112546 11 6 -0.000972743 0.000162187 0.000022064 12 1 0.000062570 -0.000022938 -0.000112551 13 1 -0.001395981 0.000163916 0.000819059 14 1 -0.001396178 -0.000163969 0.000819155 15 6 0.008151334 -0.000069499 -0.005947245 16 1 0.000525649 0.000003250 -0.000340363 17 6 0.008151815 0.000069060 -0.005947737 18 1 0.000525607 -0.000003295 -0.000340311 19 8 0.003721277 0.000177395 -0.001035705 20 8 0.003719917 -0.000177199 -0.001034136 21 6 0.001965489 0.000000139 0.000539690 22 1 0.000217026 0.000000063 0.000207866 23 1 -0.000000249 -0.000000037 0.000017675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102718 RMS 0.002645004 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 = 0.000000168 at pt 68 Maximum DWI gradient std dev = 0.003084866 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.60714 # 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 -0.752016 -0.771330 1.464528 2 6 0 -1.347545 -1.413680 0.246559 3 6 0 -1.347648 1.413684 0.246454 4 6 0 -0.752027 0.771472 1.464450 5 1 0 -1.332819 -1.130808 2.342149 6 1 0 0.279690 -1.153326 1.615340 7 1 0 -1.332768 1.131030 2.342078 8 1 0 0.279685 1.153502 1.615147 9 6 0 -2.051064 -0.730148 -0.672952 10 1 0 -2.571457 -1.224408 -1.489173 11 6 0 -2.051122 0.730032 -0.673001 12 1 0 -2.571568 1.224194 -1.489247 13 1 0 -1.215308 2.493136 0.188420 14 1 0 -1.215106 -2.493123 0.188601 15 6 0 0.819483 0.672810 -1.143825 16 1 0 0.337549 1.450487 -1.695037 17 6 0 0.819454 -0.672806 -1.143812 18 1 0 0.337505 -1.450471 -1.695028 19 8 0 1.714188 -1.166528 -0.176846 20 8 0 1.714257 1.166508 -0.176884 21 6 0 2.375649 -0.000021 0.392415 22 1 0 3.422942 -0.000056 0.061095 23 1 0 2.212361 0.000001 1.476668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500239 0.000000 3 C 2.571531 2.827364 0.000000 4 C 1.542802 2.571535 1.500239 0.000000 5 H 1.112104 2.114647 3.296453 2.174016 0.000000 6 H 1.110442 2.142251 3.333410 2.189076 1.768881 7 H 2.174015 3.296509 2.114653 1.112103 2.261839 8 H 2.189079 3.333366 2.142248 1.110443 2.889077 9 C 2.501609 1.344490 2.436416 2.917337 3.125258 10 H 3.498571 2.132264 3.386685 4.002219 4.027656 11 C 2.917327 2.436413 1.344490 2.501612 3.615220 12 H 4.002209 3.386684 2.132263 3.498573 4.664775 13 H 3.535510 3.909485 1.089081 2.192489 4.217265 14 H 2.192490 1.089081 3.909483 3.535508 2.550985 15 C 3.370260 3.314003 2.679222 3.046715 4.476321 16 H 4.013287 3.848738 2.571115 3.410366 5.074651 17 C 3.046746 2.679162 3.314003 3.370241 4.122374 18 H 3.410438 2.571091 3.848698 4.013280 4.380749 19 O 2.988720 3.100736 4.026353 3.540044 3.953588 20 O 3.540050 4.026327 3.100899 2.988744 4.572512 21 C 3.395090 3.985208 3.985324 3.395117 4.339686 22 H 4.471550 4.978984 4.979112 4.471580 5.394355 23 H 3.063108 4.023008 4.023133 3.063154 3.820482 6 7 8 9 10 6 H 0.000000 7 H 2.889023 0.000000 8 H 2.306828 1.768880 0.000000 9 C 3.293596 3.615293 3.770401 0.000000 10 H 4.215696 4.664861 4.839449 1.086884 0.000000 11 C 3.770441 3.125306 3.293571 1.460180 2.180990 12 H 4.839497 4.027699 4.215673 2.180989 2.448601 13 H 4.191396 2.550954 2.462757 3.439479 4.298091 14 H 2.462733 4.217321 4.191337 2.132880 2.502849 15 C 3.352483 4.122338 2.852082 3.229560 3.900920 16 H 4.212100 4.380674 3.323984 3.391946 3.957241 17 C 2.852221 4.476306 3.352403 2.909445 3.452798 18 H 3.324181 5.074661 4.212039 2.696065 2.924985 19 O 2.295624 4.572492 3.263675 3.822783 4.482443 20 O 3.263692 3.953580 2.295549 4.245119 5.079953 21 C 2.686765 4.339680 2.686774 4.611278 5.432619 22 H 3.691307 5.394351 3.691320 5.571051 6.311512 23 H 2.254908 3.820484 2.254990 4.830195 5.760235 11 12 13 14 15 11 C 0.000000 12 H 1.086884 0.000000 13 H 2.132878 2.502843 0.000000 14 H 3.439478 4.298093 4.986259 0.000000 15 C 2.909523 3.452908 3.037901 3.992248 0.000000 16 H 2.696176 2.925153 2.654411 4.637983 1.068118 17 C 3.229524 3.900893 3.992279 3.037814 1.345616 18 H 3.391853 3.957131 4.637957 2.654389 2.245985 19 O 4.245075 5.079926 4.701968 3.236382 2.262456 20 O 3.822922 4.482625 3.236626 4.701877 1.406888 21 C 4.611333 5.432708 4.376348 4.376142 2.287878 22 H 5.571114 6.311617 5.267408 5.267175 2.946622 23 H 4.830250 5.760320 4.429924 4.429708 3.042986 16 17 18 19 20 16 H 0.000000 17 C 2.245986 0.000000 18 H 2.900958 1.068119 0.000000 19 O 3.323974 1.406887 2.068999 0.000000 20 O 2.068999 2.262454 3.323972 2.333036 0.000000 21 C 3.258109 2.287876 3.258106 1.456821 1.456822 22 H 3.835065 2.946616 3.835049 2.082574 2.082573 23 H 3.959614 3.042988 3.959623 2.084005 2.084007 21 22 23 21 C 0.000000 22 H 1.098451 0.000000 23 H 1.096481 1.862620 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): 1.8045082 1.0109924 0.9557356 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 377.3501579938 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000162 0.000000 0.000176 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=911009. 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) = -0.447673660614E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 -0.002395758 -0.000032245 0.001214547 2 6 -0.008203567 -0.000899407 0.004544644 3 6 -0.008202563 0.000899278 0.004543873 4 6 -0.002395905 0.000032166 0.001214099 5 1 0.000380201 -0.000010809 0.000413495 6 1 -0.000114252 0.000060055 -0.000527604 7 1 0.000380108 0.000010871 0.000413356 8 1 -0.000114320 -0.000060100 -0.000527555 9 6 -0.000971418 -0.000124946 0.000047886 10 1 0.000042857 0.000015908 -0.000090271 11 6 -0.000971351 0.000125290 0.000047602 12 1 0.000042843 -0.000015882 -0.000090287 13 1 -0.001268973 0.000118271 0.000740344 14 1 -0.001269150 -0.000118312 0.000740428 15 6 0.007293003 -0.000049200 -0.005162489 16 1 0.000504917 0.000001343 -0.000327990 17 6 0.007293314 0.000048821 -0.005162797 18 1 0.000504871 -0.000001382 -0.000327936 19 8 0.003705038 0.000154621 -0.001192584 20 8 0.003703722 -0.000154495 -0.001191150 21 6 0.001864679 0.000000128 0.000461414 22 1 0.000209326 0.000000058 0.000209980 23 1 -0.000017621 -0.000000032 0.000008996 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203567 RMS 0.002389493 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= -0.0000017648 Current lowest Hessian eigenvalue = 0.0000034565 Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000187 at pt 68 Maximum DWI gradient std dev = 0.003370076 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 3.86482 # 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 -0.756635 -0.771332 1.466802 2 6 0 -1.362641 -1.415178 0.254921 3 6 0 -1.362742 1.415183 0.254815 4 6 0 -0.756646 0.771474 1.466723 5 1 0 -1.325308 -1.131333 2.351834 6 1 0 0.277696 -1.152252 1.604108 7 1 0 -1.325259 1.131557 2.351760 8 1 0 0.277689 1.152426 1.603916 9 6 0 -2.052997 -0.730319 -0.672884 10 1 0 -2.570721 -1.224132 -1.491146 11 6 0 -2.053055 0.730203 -0.672933 12 1 0 -2.570832 1.223919 -1.491220 13 1 0 -1.242994 2.496519 0.204558 14 1 0 -1.242796 -2.496507 0.204741 15 6 0 0.832863 0.672700 -1.153179 16 1 0 0.348789 1.450483 -1.702280 17 6 0 0.832834 -0.672697 -1.153167 18 1 0 0.348743 -1.450468 -1.702270 19 8 0 1.719576 -1.166333 -0.178668 20 8 0 1.719644 1.166313 -0.178704 21 6 0 2.379179 -0.000021 0.393246 22 1 0 3.427765 -0.000055 0.065943 23 1 0 2.211764 0.000000 1.476855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500146 0.000000 3 C 2.572378 2.830361 0.000000 4 C 1.542807 2.572381 1.500145 0.000000 5 H 1.111877 2.116366 3.299035 2.174275 0.000000 6 H 1.110762 2.140126 3.332169 2.188484 1.768941 7 H 2.174274 3.299089 2.116371 1.111876 2.262889 8 H 2.188486 3.332126 2.140124 1.110763 2.888691 9 C 2.502098 1.344041 2.437264 2.917847 3.136760 10 H 3.499342 2.131831 3.387266 4.002787 4.040811 11 C 2.917839 2.437262 1.344041 2.502101 3.625486 12 H 4.002778 3.387265 2.131830 3.499344 4.676281 13 H 3.536758 3.913851 1.089107 2.192117 4.216501 14 H 2.192118 1.089107 3.913849 3.536757 2.545686 15 C 3.387629 3.340990 2.711901 3.065972 4.494146 16 H 4.025110 3.869320 2.600154 3.424270 5.089618 17 C 3.066004 2.711845 3.340989 3.387610 4.141613 18 H 3.424340 2.600130 3.869278 4.025101 4.397733 19 O 2.999203 3.122496 4.043861 3.548815 3.959291 20 O 3.548819 4.043836 3.122656 2.999224 4.577612 21 C 3.403054 4.002877 4.002991 3.403081 4.340410 22 H 4.479563 4.998627 4.998753 4.479592 5.394145 23 H 3.066993 4.033884 4.034008 3.067040 3.815283 6 7 8 9 10 6 H 0.000000 7 H 2.888638 0.000000 8 H 2.304678 1.768940 0.000000 9 C 3.285552 3.625556 3.763064 0.000000 10 H 4.207047 4.676363 4.831240 1.086941 0.000000 11 C 3.763104 3.136804 3.285527 1.460522 2.181026 12 H 4.831289 4.040851 4.207024 2.181025 2.448051 13 H 4.193420 2.545656 2.465211 3.440712 4.299014 14 H 2.465187 4.216555 4.193362 2.132152 2.501670 15 C 3.352804 4.141574 2.853056 3.244586 3.911084 16 H 4.208502 4.397657 3.320366 3.403547 3.965057 17 C 2.853195 4.494130 3.352725 2.926092 3.464462 18 H 3.320560 5.089626 4.208441 2.710462 2.935825 19 O 2.292926 4.577595 3.260872 3.829709 4.486935 20 O 3.260887 3.959279 2.292850 4.251383 5.083696 21 C 2.685155 4.340404 2.685166 4.616726 5.436073 22 H 3.690048 5.394140 3.690062 5.578343 6.317019 23 H 2.254884 3.815287 2.254967 4.831453 5.760181 11 12 13 14 15 11 C 0.000000 12 H 1.086941 0.000000 13 H 2.132150 2.501665 0.000000 14 H 3.440711 4.299016 4.993027 0.000000 15 C 2.926170 3.464572 3.078791 4.024448 0.000000 16 H 2.710574 2.935995 2.695181 4.663540 1.068076 17 C 3.244551 3.911058 4.024477 3.078707 1.345396 18 H 3.403453 3.964947 4.663511 2.695159 2.245822 19 O 4.251340 5.083670 4.726539 3.269864 2.262294 20 O 3.829846 4.487115 3.270102 4.726451 1.406996 21 C 4.616781 5.436162 4.403232 4.403031 2.288029 22 H 5.578406 6.317123 5.297933 5.297705 2.944889 23 H 4.831508 5.760267 4.448225 4.448012 3.044827 16 17 18 19 20 16 H 0.000000 17 C 2.245822 0.000000 18 H 2.900951 1.068077 0.000000 19 O 3.323880 1.406995 2.069126 0.000000 20 O 2.069126 2.262292 3.323879 2.332646 0.000000 21 C 3.258477 2.288027 3.258475 1.456862 1.456862 22 H 3.835462 2.944884 3.835447 2.082774 2.082773 23 H 3.959985 3.044829 3.959993 2.084067 2.084069 21 22 23 21 C 0.000000 22 H 1.098481 0.000000 23 H 1.096465 1.862614 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): 1.7991163 1.0035775 0.9501767 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 376.8568094242 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.462753182578E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 -0.002346459 -0.000025757 0.001166553 2 6 -0.007363145 -0.000668957 0.004036423 3 6 -0.007362290 0.000668869 0.004035792 4 6 -0.002346576 0.000025703 0.001166199 5 1 0.000314433 -0.000011239 0.000357187 6 1 -0.000131715 0.000054004 -0.000456706 7 1 0.000314356 0.000011293 0.000357074 8 1 -0.000131769 -0.000054046 -0.000456664 9 6 -0.000975946 -0.000098313 0.000084913 10 1 0.000026525 0.000010926 -0.000071623 11 6 -0.000975832 0.000098598 0.000084641 12 1 0.000026525 -0.000010904 -0.000071644 13 1 -0.001141174 0.000079812 0.000661094 14 1 -0.001141329 -0.000079842 0.000661165 15 6 0.006503669 -0.000034920 -0.004458982 16 1 0.000476648 0.000000141 -0.000308203 17 6 0.006503857 0.000034594 -0.004459158 18 1 0.000476603 -0.000000176 -0.000308151 19 8 0.003670183 0.000127281 -0.001311618 20 8 0.003668937 -0.000127212 -0.001310326 21 6 0.001765914 0.000000120 0.000390964 22 1 0.000200659 0.000000054 0.000210145 23 1 -0.000032073 -0.000000028 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007363145 RMS 0.002156053 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 = 0.000000194 at pt 68 Maximum DWI gradient std dev = 0.003642220 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 4.12251 # 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 -0.761661 -0.771325 1.469224 2 6 0 -1.377682 -1.416404 0.263169 3 6 0 -1.377782 1.416409 0.263061 4 6 0 -0.761673 0.771467 1.469144 5 1 0 -1.318554 -1.131900 2.361200 6 1 0 0.275050 -1.151197 1.593363 7 1 0 -1.318506 1.132125 2.361123 8 1 0 0.275042 1.151370 1.593171 9 6 0 -2.055167 -0.730455 -0.672724 10 1 0 -2.570291 -1.223930 -1.492891 11 6 0 -2.055225 0.730339 -0.672774 12 1 0 -2.570403 1.223716 -1.492966 13 1 0 -1.270559 2.499415 0.220510 14 1 0 -1.270364 -2.499404 0.220694 15 6 0 0.846123 0.672610 -1.162153 16 1 0 0.360514 1.450444 -1.709769 17 6 0 0.846094 -0.672608 -1.162141 18 1 0 0.360467 -1.450430 -1.709758 19 8 0 1.725499 -1.166161 -0.180860 20 8 0 1.725565 1.166141 -0.180894 21 6 0 2.382897 -0.000020 0.394027 22 1 0 3.432926 -0.000054 0.071309 23 1 0 2.210766 0.000000 1.476892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500059 0.000000 3 C 2.573055 2.832813 0.000000 4 C 1.542792 2.573057 1.500058 0.000000 5 H 1.111649 2.118058 3.301449 2.174554 0.000000 6 H 1.111073 2.138054 3.330788 2.187890 1.769044 7 H 2.174553 3.301501 2.118063 1.111649 2.264024 8 H 2.187892 3.330746 2.138051 1.111074 2.888379 9 C 2.502552 1.343655 2.437943 2.918304 3.147769 10 H 3.500017 2.131457 3.387748 4.003294 4.053311 11 C 2.918296 2.437942 1.343655 2.502555 3.635328 12 H 4.003286 3.387747 2.131456 3.500018 4.687285 13 H 3.537796 3.917516 1.089132 2.191769 4.215602 14 H 2.191771 1.089132 3.917515 3.537794 2.540502 15 C 3.405005 3.367616 2.744125 3.085207 4.511773 16 H 4.037516 3.890069 2.629618 3.438867 5.104954 17 C 3.085239 2.744071 3.367613 3.404986 4.160598 18 H 3.438936 2.629594 3.890025 4.037505 4.415118 19 O 3.010753 3.144760 4.061660 3.558502 3.966043 20 O 3.558505 4.061635 3.144915 3.010772 4.583655 21 C 3.411628 4.020600 4.020713 3.411655 4.341849 22 H 4.488161 5.018448 5.018570 4.488190 5.394556 23 H 3.070883 4.044290 4.044413 3.070931 3.810419 6 7 8 9 10 6 H 0.000000 7 H 2.888327 0.000000 8 H 2.302567 1.769043 0.000000 9 C 3.277512 3.635395 3.755718 0.000000 10 H 4.198359 4.687364 4.823043 1.086989 0.000000 11 C 3.755760 3.147811 3.277486 1.460794 2.181067 12 H 4.823094 4.053349 4.198337 2.181066 2.447646 13 H 4.195306 2.540473 2.467854 3.441734 4.299807 14 H 2.467830 4.215655 4.195250 2.131500 2.500604 15 C 3.353396 4.160558 2.854322 3.259696 3.921496 16 H 4.205535 4.415042 3.317555 3.415743 3.973528 17 C 2.854460 4.511756 3.353318 2.942821 3.476354 18 H 3.317747 5.104959 4.205473 2.725636 2.947486 19 O 2.291701 4.583640 3.259135 3.837344 4.492057 20 O 3.259147 3.966028 2.291625 4.258275 5.088040 21 C 2.684517 4.341843 2.684530 4.622543 5.439898 22 H 3.689711 5.394551 3.689726 5.586255 6.323228 23 H 2.255175 3.810424 2.255261 4.832452 5.759871 11 12 13 14 15 11 C 0.000000 12 H 1.086989 0.000000 13 H 2.131498 2.500600 0.000000 14 H 3.441733 4.299809 4.998818 0.000000 15 C 2.942897 3.476464 3.119185 4.056286 0.000000 16 H 2.725749 2.947657 2.736187 4.689110 1.068048 17 C 3.259662 3.921472 4.056313 3.119104 1.345218 18 H 3.415649 3.973419 4.689078 2.736165 2.245670 19 O 4.258235 5.088016 4.751200 3.303631 2.262149 20 O 3.837478 4.492236 3.303862 4.751114 1.407075 21 C 4.622598 5.439986 4.430014 4.429817 2.288188 22 H 5.586317 6.323332 5.328450 5.328227 2.943715 23 H 4.832508 5.759957 4.466004 4.465794 3.046180 16 17 18 19 20 16 H 0.000000 17 C 2.245671 0.000000 18 H 2.900875 1.068048 0.000000 19 O 3.323758 1.407075 2.069215 0.000000 20 O 2.069215 2.262148 3.323757 2.332302 0.000000 21 C 3.258810 2.288186 3.258807 1.456897 1.456898 22 H 3.836131 2.943709 3.836117 2.082955 2.082954 23 H 3.960054 3.046181 3.960062 2.084119 2.084121 21 22 23 21 C 0.000000 22 H 1.098503 0.000000 23 H 1.096460 1.862616 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): 1.7940091 0.9960113 0.9444569 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 376.3583292749 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.476302204920E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.002288681 -0.000021556 0.001110383 2 6 -0.006579637 -0.000488663 0.003561985 3 6 -0.006578907 0.000488606 0.003561472 4 6 -0.002288774 0.000021523 0.001110101 5 1 0.000252642 -0.000010891 0.000306461 6 1 -0.000144815 0.000048399 -0.000389883 7 1 0.000252579 0.000010938 0.000306370 8 1 -0.000144858 -0.000048437 -0.000389846 9 6 -0.000986283 -0.000078866 0.000129119 10 1 0.000012279 0.000007515 -0.000055589 11 6 -0.000986137 0.000079104 0.000128867 12 1 0.000012292 -0.000007499 -0.000055615 13 1 -0.001015810 0.000048668 0.000583343 14 1 -0.001015947 -0.000048691 0.000583405 15 6 0.005782684 -0.000024842 -0.003833409 16 1 0.000443607 -0.000000589 -0.000283744 17 6 0.005782808 0.000024560 -0.003833520 18 1 0.000443562 0.000000561 -0.000283695 19 8 0.003615119 0.000099243 -0.001393662 20 8 0.003613956 -0.000099217 -0.001392519 21 6 0.001670511 0.000000108 0.000328225 22 1 0.000191125 0.000000049 0.000208256 23 1 -0.000043313 -0.000000024 -0.000006506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579637 RMS 0.001943465 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 = 0.000000192 at pt 68 Maximum DWI gradient std dev = 0.003884485 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.38019 # 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 -0.767120 -0.771312 1.471786 2 6 0 -1.392637 -1.417391 0.271270 3 6 0 -1.392735 1.417396 0.271161 4 6 0 -0.767131 0.771454 1.471706 5 1 0 -1.312675 -1.132492 2.370219 6 1 0 0.271731 -1.150158 1.583205 7 1 0 -1.312629 1.132718 2.370139 8 1 0 0.271721 1.150330 1.583014 9 6 0 -2.057620 -0.730562 -0.672436 10 1 0 -2.570201 -1.223781 -1.494402 11 6 0 -2.057678 0.730447 -0.672487 12 1 0 -2.570312 1.223568 -1.494478 13 1 0 -1.297797 2.501839 0.236133 14 1 0 -1.297605 -2.501829 0.236319 15 6 0 0.859259 0.672538 -1.170742 16 1 0 0.372612 1.450381 -1.717388 17 6 0 0.859231 -0.672536 -1.170731 18 1 0 0.372564 -1.450368 -1.717375 19 8 0 1.731985 -1.166017 -0.183423 20 8 0 1.732049 1.165997 -0.183456 21 6 0 2.386819 -0.000020 0.394755 22 1 0 3.438436 -0.000052 0.077201 23 1 0 2.209373 -0.000001 1.476767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499976 0.000000 3 C 2.573585 2.834787 0.000000 4 C 1.542767 2.573587 1.499976 0.000000 5 H 1.111424 2.119704 3.303692 2.174846 0.000000 6 H 1.111372 2.136050 3.329300 2.187295 1.769193 7 H 2.174845 3.303742 2.119709 1.111423 2.265210 8 H 2.187298 3.329257 2.136047 1.111374 2.888127 9 C 2.502946 1.343324 2.438478 2.918692 3.158202 10 H 3.500586 2.131136 3.388134 4.003726 4.065095 11 C 2.918686 2.438476 1.343323 2.502949 3.644671 12 H 4.003719 3.388134 2.131135 3.500587 4.697717 13 H 3.538640 3.920535 1.089154 2.191455 4.214606 14 H 2.191456 1.089154 3.920534 3.538639 2.535516 15 C 3.422392 3.393853 2.775856 3.104426 4.529220 16 H 4.050400 3.910880 2.659298 3.454023 5.120542 17 C 3.104459 2.775804 3.393850 3.422372 4.179361 18 H 3.454090 2.659273 3.910834 4.050387 4.432775 19 O 3.023414 3.167523 4.079773 3.569150 3.973936 20 O 3.569151 4.079748 3.167674 3.023430 4.590714 21 C 3.420850 4.038376 4.038486 3.420877 4.344100 22 H 4.497377 5.038430 5.038551 4.497406 5.395684 23 H 3.074809 4.054219 4.054341 3.074857 3.805997 6 7 8 9 10 6 H 0.000000 7 H 2.888076 0.000000 8 H 2.300488 1.769192 0.000000 9 C 3.269534 3.644735 3.748419 0.000000 10 H 4.189709 4.697793 4.814916 1.087029 0.000000 11 C 3.748461 3.158242 3.269508 1.461010 2.181108 12 H 4.814967 4.065130 4.189686 2.181108 2.447349 13 H 4.197034 2.535487 2.470638 3.442564 4.300466 14 H 2.470614 4.214659 4.196980 2.130926 2.499660 15 C 3.354345 4.179319 2.855987 3.274933 3.932171 16 H 4.203200 4.432699 3.315549 3.428479 3.982589 17 C 2.856123 4.529203 3.354269 2.959676 3.488500 18 H 3.315738 5.120545 4.203138 2.741498 2.959885 19 O 2.292067 4.590701 3.258548 3.845759 4.497867 20 O 3.258557 3.973917 2.291990 4.265869 5.093032 21 C 2.684926 4.344094 2.684940 4.628783 5.444130 22 H 3.690367 5.395678 3.690384 5.594840 6.330178 23 H 2.255803 3.806003 2.255891 4.833221 5.759323 11 12 13 14 15 11 C 0.000000 12 H 1.087029 0.000000 13 H 2.130924 2.499657 0.000000 14 H 3.442564 4.300468 5.003668 0.000000 15 C 2.959752 3.488609 3.158881 4.087602 0.000000 16 H 2.741611 2.960056 2.777062 4.714505 1.068029 17 C 3.274899 3.932148 4.087626 3.158804 1.345073 18 H 3.428385 3.982479 4.714471 2.777040 2.245530 19 O 4.265830 5.093009 4.775853 3.337513 2.262019 20 O 3.845892 4.498044 3.337738 4.775768 1.407125 21 C 4.628837 5.444218 4.456551 4.456358 2.288352 22 H 5.594902 6.330282 5.358789 5.358571 2.943110 23 H 4.833277 5.759410 4.483148 4.482940 3.047035 16 17 18 19 20 16 H 0.000000 17 C 2.245530 0.000000 18 H 2.900749 1.068029 0.000000 19 O 3.323624 1.407125 2.069273 0.000000 20 O 2.069273 2.262019 3.323624 2.332014 0.000000 21 C 3.259116 2.288351 3.259114 1.456930 1.456931 22 H 3.837132 2.943105 3.837120 2.083116 2.083115 23 H 3.959788 3.047037 3.959795 2.084160 2.084162 21 22 23 21 C 0.000000 22 H 1.098517 0.000000 23 H 1.096466 1.862627 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): 1.7891882 0.9882945 0.9385633 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 375.8542373306 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.488446787163E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 -0.002221572 -0.000018862 0.001048030 2 6 -0.005851566 -0.000350256 0.003121244 3 6 -0.005850939 0.000350222 0.003120824 4 6 -0.002221644 0.000018845 0.001047809 5 1 0.000195661 -0.000010129 0.000261276 6 1 -0.000153627 0.000043248 -0.000327764 7 1 0.000195609 0.000010169 0.000261203 8 1 -0.000153660 -0.000043282 -0.000327732 9 6 -0.001001879 -0.000064377 0.000176318 10 1 -0.000000770 0.000005249 -0.000041520 11 6 -0.001001716 0.000064576 0.000176089 12 1 -0.000000748 -0.000005236 -0.000041548 13 1 -0.000895231 0.000024544 0.000508633 14 1 -0.000895350 -0.000024558 0.000508684 15 6 0.005128178 -0.000017690 -0.003281002 16 1 0.000407917 -0.000000996 -0.000256688 17 6 0.005128261 0.000017449 -0.003281066 18 1 0.000407874 0.000000972 -0.000256643 19 8 0.003538693 0.000073160 -0.001440361 20 8 0.003537621 -0.000073166 -0.001439356 21 6 0.001579259 0.000000097 0.000272634 22 1 0.000180827 0.000000043 0.000204224 23 1 -0.000051199 -0.000000018 -0.000013287 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851566 RMS 0.001750296 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 = 0.000000184 at pt 68 Maximum DWI gradient std dev = 0.004080066 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 4.63787 # 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 -0.773028 -0.771297 1.474481 2 6 0 -1.407465 -1.418173 0.279185 3 6 0 -1.407561 1.418177 0.279075 4 6 0 -0.773040 0.771439 1.474400 5 1 0 -1.307785 -1.133097 2.378864 6 1 0 0.267728 -1.149132 1.573735 7 1 0 -1.307740 1.133324 2.378782 8 1 0 0.267717 1.149303 1.573545 9 6 0 -2.060410 -0.730648 -0.671988 10 1 0 -2.570505 -1.223671 -1.495660 11 6 0 -2.060467 0.730533 -0.672039 12 1 0 -2.570615 1.223459 -1.495736 13 1 0 -1.324505 2.503821 0.251285 14 1 0 -1.324317 -2.503812 0.251473 15 6 0 0.872269 0.672478 -1.178946 16 1 0 0.384981 1.450301 -1.725028 17 6 0 0.872241 -0.672477 -1.178934 18 1 0 0.384932 -1.450289 -1.725014 19 8 0 1.739058 -1.165904 -0.186352 20 8 0 1.739120 1.165885 -0.186383 21 6 0 2.390962 -0.000020 0.395427 22 1 0 3.444301 -0.000051 0.083614 23 1 0 2.207610 -0.000002 1.476470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499897 0.000000 3 C 2.573990 2.836350 0.000000 4 C 1.542736 2.573992 1.499897 0.000000 5 H 1.111203 2.121286 3.305762 2.175147 0.000000 6 H 1.111658 2.134130 3.327734 2.186700 1.769387 7 H 2.175146 3.305811 2.121291 1.111203 2.266421 8 H 2.186703 3.327692 2.134128 1.111659 2.887922 9 C 2.503265 1.343040 2.438889 2.919002 3.167981 10 H 3.501043 2.130861 3.388434 4.004073 4.076101 11 C 2.918996 2.438888 1.343040 2.503266 3.653444 12 H 4.004068 3.388433 2.130860 3.501044 4.707507 13 H 3.539313 3.922971 1.089172 2.191181 4.213555 14 H 2.191182 1.089172 3.922970 3.539312 2.530795 15 C 3.439791 3.419672 2.807048 3.123633 4.546509 16 H 4.063661 3.931651 2.688991 3.469612 5.136276 17 C 3.123666 2.806998 3.419667 3.439771 4.197929 18 H 3.469678 2.688965 3.931603 4.063647 4.450586 19 O 3.037212 3.190763 4.098208 3.580786 3.983046 20 O 3.580786 4.098183 3.190910 3.037224 4.598851 21 C 3.430752 4.056196 4.056304 3.430778 4.347254 22 H 4.507238 5.058552 5.058670 4.507266 5.397619 23 H 3.078815 4.063677 4.063797 3.078863 3.802134 6 7 8 9 10 6 H 0.000000 7 H 2.887872 0.000000 8 H 2.298435 1.769386 0.000000 9 C 3.261690 3.653505 3.741231 0.000000 10 H 4.181184 4.707579 4.806925 1.087062 0.000000 11 C 3.741274 3.168019 3.261664 1.461181 2.181148 12 H 4.806977 4.076134 4.181162 2.181148 2.447130 13 H 4.198589 2.530768 2.473512 3.443223 4.300992 14 H 2.473488 4.213607 4.198535 2.130428 2.498843 15 C 3.355739 4.197886 2.858155 3.290346 3.943144 16 H 4.201504 4.450510 3.314353 3.441710 3.992197 17 C 2.858290 4.546491 3.355663 2.976713 3.500947 18 H 3.314540 5.136276 4.201441 2.757978 2.972972 19 O 2.294122 4.598841 3.259182 3.855028 4.504437 20 O 3.259189 3.983024 2.294046 4.274234 5.098730 21 C 2.686446 4.347248 2.686461 4.635505 5.448825 22 H 3.692081 5.397613 3.692099 5.604155 6.337921 23 H 2.256791 3.802141 2.256880 4.833809 5.758585 11 12 13 14 15 11 C 0.000000 12 H 1.087062 0.000000 13 H 2.130427 2.498840 0.000000 14 H 3.443222 4.300994 5.007634 0.000000 15 C 2.976788 3.501055 3.197686 4.118241 0.000000 16 H 2.758091 2.973143 2.817457 4.739543 1.068019 17 C 3.290312 3.943120 4.118263 3.197612 1.344955 18 H 3.441615 3.992086 4.739506 2.817435 2.245401 19 O 4.274196 5.098708 4.800399 3.371343 2.261905 20 O 3.855159 4.504612 3.371561 4.800316 1.407147 21 C 4.635560 5.448913 4.482711 4.482522 2.288522 22 H 5.604216 6.338023 5.388785 5.388573 2.943077 23 H 4.833865 5.758672 4.499560 4.499355 3.047392 16 17 18 19 20 16 H 0.000000 17 C 2.245401 0.000000 18 H 2.900590 1.068019 0.000000 19 O 3.323489 1.407146 2.069302 0.000000 20 O 2.069302 2.261904 3.323488 2.331789 0.000000 21 C 3.259405 2.288521 3.259403 1.456961 1.456961 22 H 3.838508 2.943073 3.838498 2.083255 2.083255 23 H 3.959160 3.047393 3.959165 2.084190 2.084192 21 22 23 21 C 0.000000 22 H 1.098522 0.000000 23 H 1.096482 1.862647 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): 1.7846558 0.9804295 0.9324858 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 375.3441254798 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.499309063928E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.002144127 -0.000017017 0.000980976 2 6 -0.005177748 -0.000246001 0.002714226 3 6 -0.005177212 0.000245984 0.002713882 4 6 -0.002144177 0.000017010 0.000980804 5 1 0.000144098 -0.000009174 0.000221431 6 1 -0.000158348 0.000038479 -0.000270793 7 1 0.000144056 0.000009208 0.000221373 8 1 -0.000158374 -0.000038510 -0.000270766 9 6 -0.001021693 -0.000053189 0.000222717 10 1 -0.000013125 0.000003775 -0.000029043 11 6 -0.001021518 0.000053356 0.000222510 12 1 -0.000013099 -0.000003764 -0.000029070 13 1 -0.000781142 0.000006854 0.000438132 14 1 -0.000781246 -0.000006863 0.000438176 15 6 0.004537255 -0.000012615 -0.002796045 16 1 0.000371216 -0.000001179 -0.000228621 17 6 0.004537321 0.000012405 -0.002796088 18 1 0.000371179 0.000001158 -0.000228583 19 8 0.003440452 0.000050567 -0.001454018 20 8 0.003439487 -0.000050595 -0.001453151 21 6 0.001492581 0.000000089 0.000223370 22 1 0.000169882 0.000000040 0.000197992 23 1 -0.000055718 -0.000000017 -0.000019410 ------------------------------------------------------------------- Cartesian Forces: Max 0.005177748 RMS 0.001574990 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 = 0.000000172 at pt 68 Maximum DWI gradient std dev = 0.004212398 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 4.89555 # 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 -0.779395 -0.771281 1.477298 2 6 0 -1.422119 -1.418779 0.286872 3 6 0 -1.422214 1.418784 0.286761 4 6 0 -0.779407 0.771423 1.477217 5 1 0 -1.303985 -1.133702 2.387109 6 1 0 0.263043 -1.148119 1.565048 7 1 0 -1.303941 1.133930 2.387025 8 1 0 0.263031 1.148289 1.564859 9 6 0 -2.063596 -0.730716 -0.671348 10 1 0 -2.571278 -1.223588 -1.496636 11 6 0 -2.063652 0.730602 -0.671399 12 1 0 -2.571388 1.223376 -1.496714 13 1 0 -1.350487 2.505400 0.265832 14 1 0 -1.350302 -2.505392 0.266021 15 6 0 0.885152 0.672429 -1.186761 16 1 0 0.397527 1.450211 -1.732592 17 6 0 0.885124 -0.672428 -1.186749 18 1 0 0.397477 -1.450200 -1.732577 19 8 0 1.746729 -1.165825 -0.189632 20 8 0 1.746789 1.165805 -0.189661 21 6 0 2.395348 -0.000020 0.396039 22 1 0 3.450527 -0.000050 0.090520 23 1 0 2.205524 -0.000002 1.475990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499821 0.000000 3 C 2.574291 2.837563 0.000000 4 C 1.542704 2.574293 1.499820 0.000000 5 H 1.110991 2.122786 3.307661 2.175451 0.000000 6 H 1.111927 2.132314 3.326123 2.186105 1.769624 7 H 2.175450 3.307708 2.122790 1.110990 2.267632 8 H 2.186108 3.326082 2.132311 1.111929 2.887753 9 C 2.503497 1.342799 2.439199 2.919228 3.177037 10 H 3.501388 2.130627 3.388655 4.004332 4.086269 11 C 2.919224 2.439198 1.342799 2.503498 3.661584 12 H 4.004328 3.388655 2.130626 3.501388 4.716588 13 H 3.539836 3.924890 1.089183 2.190950 4.212486 14 H 2.190951 1.089183 3.924889 3.539835 2.526399 15 C 3.457199 3.445032 2.837648 3.142822 4.563658 16 H 4.077201 3.952272 2.718498 3.485513 5.152057 17 C 3.142856 2.837599 3.445027 3.457179 4.216330 18 H 3.485578 2.718472 3.952223 4.077185 4.468440 19 O 3.052151 3.214443 4.116959 3.593421 3.993430 20 O 3.593419 4.116933 3.214585 3.052161 4.608112 21 C 3.441360 4.074046 4.074153 3.441386 4.351398 22 H 4.517763 5.078782 5.078897 4.517791 5.400451 23 H 3.082955 4.072680 4.072800 3.083004 3.798956 6 7 8 9 10 6 H 0.000000 7 H 2.887703 0.000000 8 H 2.296407 1.769623 0.000000 9 C 3.254065 3.661643 3.734230 0.000000 10 H 4.172887 4.716658 4.799152 1.087091 0.000000 11 C 3.734273 3.177073 3.254039 1.461318 2.181183 12 H 4.799205 4.086300 4.172864 2.181182 2.446964 13 H 4.199957 2.526372 2.476422 3.443730 4.301393 14 H 2.476397 4.212537 4.199905 2.130005 2.498153 15 C 3.357658 4.216285 2.860924 3.305991 3.954467 16 H 4.200457 4.468364 3.313975 3.455403 4.002335 17 C 2.861058 4.563639 3.357582 2.993991 3.513762 18 H 3.314160 5.152055 4.200393 2.775021 2.986725 19 O 2.297943 4.608104 3.261092 3.865222 4.511850 20 O 3.261096 3.993405 2.297865 4.283439 5.105202 21 C 2.689134 4.351391 2.689150 4.642780 5.454055 22 H 3.694908 5.400445 3.694927 5.614255 6.346514 23 H 2.258171 3.798965 2.258262 4.834293 5.757735 11 12 13 14 15 11 C 0.000000 12 H 1.087091 0.000000 13 H 2.130004 2.498150 0.000000 14 H 3.443730 4.301394 5.010792 0.000000 15 C 2.994065 3.513869 3.235412 4.148057 0.000000 16 H 2.775135 2.986896 2.857040 4.764049 1.068014 17 C 3.305958 3.954444 4.148078 3.235341 1.344857 18 H 3.455307 4.002224 4.764010 2.857019 2.245283 19 O 4.283402 5.105181 4.824737 3.404947 2.261804 20 O 3.865351 4.512023 3.405160 4.824656 1.407142 21 C 4.642834 5.454143 4.508366 4.508181 2.288697 22 H 5.614315 6.346616 5.418279 5.418071 2.943607 23 H 4.834349 5.757822 4.515168 4.514965 3.047259 16 17 18 19 20 16 H 0.000000 17 C 2.245283 0.000000 18 H 2.900411 1.068015 0.000000 19 O 3.323359 1.407141 2.069306 0.000000 20 O 2.069307 2.261803 3.323359 2.331630 0.000000 21 C 3.259682 2.288696 3.259680 1.456989 1.456990 22 H 3.840286 2.943603 3.840277 2.083373 2.083372 23 H 3.958153 3.047260 3.958157 2.084210 2.084212 21 22 23 21 C 0.000000 22 H 1.098519 0.000000 23 H 1.096507 1.862675 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): 1.7804158 0.9724209 0.9262170 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 374.8277204044 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.509005752986E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.43D-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 -0.002055642 -0.000015516 0.000910324 2 6 -0.004557293 -0.000169010 0.002341005 3 6 -0.004556833 0.000169007 0.002340723 4 6 -0.002055673 0.000015514 0.000910188 5 1 0.000098400 -0.000008156 0.000186620 6 1 -0.000159283 0.000034003 -0.000219302 7 1 0.000098367 0.000008185 0.000186574 8 1 -0.000159301 -0.000034030 -0.000219279 9 6 -0.001044118 -0.000044115 0.000265122 10 1 -0.000024995 0.000002826 -0.000017975 11 6 -0.001043947 0.000044254 0.000264939 12 1 -0.000024966 -0.000002816 -0.000018001 13 1 -0.000674773 -0.000005168 0.000372701 14 1 -0.000674862 0.000005164 0.000372738 15 6 0.004006272 -0.000008973 -0.002372310 16 1 0.000334759 -0.000001213 -0.000200745 17 6 0.004006329 0.000008791 -0.002372341 18 1 0.000334730 0.000001194 -0.000200714 19 8 0.003320775 0.000032188 -0.001437612 20 8 0.003319913 -0.000032227 -0.001436872 21 6 0.001410675 0.000000079 0.000179504 22 1 0.000158445 0.000000035 0.000189558 23 1 -0.000056980 -0.000000014 -0.000024845 ------------------------------------------------------------------- Cartesian Forces: Max 0.004557293 RMS 0.001415975 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 = 0.000000158 at pt 34 Maximum DWI gradient std dev = 0.004266695 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.15322 # 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 -0.786219 -0.771267 1.480221 2 6 0 -1.436549 -1.419241 0.294286 3 6 0 -1.436642 1.419245 0.294175 4 6 0 -0.786231 0.771409 1.480140 5 1 0 -1.301359 -1.134296 2.394930 6 1 0 0.257691 -1.147118 1.557231 7 1 0 -1.301316 1.134525 2.394844 8 1 0 0.257678 1.147287 1.557043 9 6 0 -2.067242 -0.730770 -0.670489 10 1 0 -2.572611 -1.223522 -1.497301 11 6 0 -2.067298 0.730656 -0.670541 12 1 0 -2.572719 1.223310 -1.497379 13 1 0 -1.375555 2.506621 0.279646 14 1 0 -1.375373 -2.506613 0.279837 15 6 0 0.897905 0.672389 -1.194185 16 1 0 0.410166 1.450117 -1.739991 17 6 0 0.897878 -0.672389 -1.194173 18 1 0 0.410114 -1.450106 -1.739974 19 8 0 1.755003 -1.165776 -0.193240 20 8 0 1.755061 1.165756 -0.193267 21 6 0 2.399998 -0.000019 0.396582 22 1 0 3.457112 -0.000048 0.097871 23 1 0 2.203185 -0.000003 1.475317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499747 0.000000 3 C 2.574509 2.838486 0.000000 4 C 1.542675 2.574511 1.499747 0.000000 5 H 1.110789 2.124188 3.309388 2.175754 0.000000 6 H 1.112179 2.130617 3.324499 2.185511 1.769898 7 H 2.175753 3.309434 2.124192 1.110788 2.268821 8 H 2.185514 3.324459 2.130615 1.112180 2.887607 9 C 2.503641 1.342594 2.439425 2.919373 3.185311 10 H 3.501624 2.130429 3.388809 4.004504 4.095547 11 C 2.919369 2.439425 1.342594 2.503642 3.669036 12 H 4.004501 3.388809 2.130428 3.501625 4.724906 13 H 3.540232 3.926363 1.089187 2.190765 4.211437 14 H 2.190765 1.089187 3.926362 3.540232 2.522370 15 C 3.474602 3.469890 2.867598 3.161982 4.580679 16 H 4.090922 3.972638 2.747632 3.501607 5.167792 17 C 3.162016 2.867551 3.469884 3.474583 4.234580 18 H 3.501670 2.747605 3.972586 4.090905 4.486236 19 O 3.068211 3.238507 4.136001 3.607042 4.005117 20 O 3.607038 4.135975 3.238646 3.068218 4.618517 21 C 3.452691 4.091912 4.092017 3.452717 4.356606 22 H 4.528965 5.099079 5.099192 4.528992 5.404261 23 H 3.087298 4.081266 4.081385 3.087346 3.796596 6 7 8 9 10 6 H 0.000000 7 H 2.887558 0.000000 8 H 2.294405 1.769897 0.000000 9 C 3.246752 3.669093 3.727499 0.000000 10 H 4.164926 4.724973 4.791689 1.087115 0.000000 11 C 3.727543 3.185346 3.246725 1.461426 2.181211 12 H 4.791742 4.095577 4.164903 2.181211 2.446833 13 H 4.201134 2.522344 2.479310 3.444109 4.301680 14 H 2.479286 4.211488 4.201083 2.129653 2.497582 15 C 3.360174 4.234533 2.864380 3.321929 3.966212 16 H 4.200066 4.486160 3.314422 3.469531 4.013004 17 C 2.864513 4.580659 3.360099 3.011576 3.527028 18 H 3.314604 5.167788 4.200001 2.792586 3.001146 19 O 2.303571 4.618511 3.264312 3.876410 4.520194 20 O 3.264314 4.005088 2.303493 4.293548 5.112524 21 C 2.693032 4.356600 2.693050 4.650685 5.459908 22 H 3.698892 5.404256 3.698911 5.625195 6.356022 23 H 2.259985 3.796605 2.260078 4.834776 5.756882 11 12 13 14 15 11 C 0.000000 12 H 1.087115 0.000000 13 H 2.129652 2.497580 0.000000 14 H 3.444109 4.301681 5.013234 0.000000 15 C 3.011649 3.527135 3.271881 4.176911 0.000000 16 H 2.792700 3.001317 2.895502 4.787856 1.068015 17 C 3.321896 3.966189 4.176930 3.271812 1.344777 18 H 3.469435 4.012892 4.787814 2.895481 2.245174 19 O 4.293513 5.112504 4.848764 3.438154 2.261715 20 O 3.876536 4.520366 3.438360 4.848684 1.407112 21 C 4.650739 5.459995 4.533400 4.533218 2.288876 22 H 5.625255 6.356123 5.447119 5.446916 2.944676 23 H 4.834832 5.756968 4.529920 4.529718 3.046655 16 17 18 19 20 16 H 0.000000 17 C 2.245174 0.000000 18 H 2.900222 1.068015 0.000000 19 O 3.323240 1.407112 2.069289 0.000000 20 O 2.069290 2.261715 3.323239 2.331532 0.000000 21 C 3.259950 2.288875 3.259948 1.457016 1.457017 22 H 3.842473 2.944673 3.842465 2.083468 2.083468 23 H 3.956763 3.046655 3.956766 2.084220 2.084222 21 22 23 21 C 0.000000 22 H 1.098507 0.000000 23 H 1.096542 1.862710 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): 1.7764730 0.9642766 0.9197536 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 374.3049438073 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.517647198088E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.001955980 -0.000014049 0.000836915 2 6 -0.003989515 -0.000113356 0.002001607 3 6 -0.003989124 0.000113361 0.002001376 4 6 -0.001955994 0.000014052 0.000836808 5 1 0.000058865 -0.000007143 0.000156459 6 1 -0.000156840 0.000029748 -0.000173545 7 1 0.000058839 0.000007167 0.000156422 8 1 -0.000156853 -0.000029772 -0.000173527 9 6 -0.001067053 -0.000036367 0.000301076 10 1 -0.000036364 0.000002200 -0.000008248 11 6 -0.001066886 0.000036485 0.000300916 12 1 -0.000036336 -0.000002192 -0.000008271 13 1 -0.000576999 -0.000012412 0.000312948 14 1 -0.000577076 0.000012411 0.000312979 15 6 0.003531018 -0.000006351 -0.002003470 16 1 0.000299489 -0.000001147 -0.000173934 17 6 0.003531078 0.000006192 -0.002003499 18 1 0.000299467 0.000001131 -0.000173910 19 8 0.003180939 0.000018097 -0.001394667 20 8 0.003180183 -0.000018145 -0.001394042 21 6 0.001333616 0.000000071 0.000140145 22 1 0.000146721 0.000000031 0.000179000 23 1 -0.000055194 -0.000000012 -0.000029540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989515 RMS 0.001271732 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 = 0.000000144 at pt 34 Maximum DWI gradient std dev = 0.004233686 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 5.41088 # 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 -0.793485 -0.771255 1.483231 2 6 0 -1.450704 -1.419584 0.301383 3 6 0 -1.450796 1.419588 0.301270 4 6 0 -0.793497 0.771397 1.483149 5 1 0 -1.299965 -1.134868 2.402304 6 1 0 0.251701 -1.146135 1.550353 7 1 0 -1.299923 1.135098 2.402217 8 1 0 0.251688 1.146303 1.550166 9 6 0 -2.071416 -0.730812 -0.669391 10 1 0 -2.574603 -1.223467 -1.497619 11 6 0 -2.071471 0.730699 -0.669444 12 1 0 -2.574710 1.223256 -1.497698 13 1 0 -1.399534 2.507533 0.292612 14 1 0 -1.399356 -2.507525 0.292804 15 6 0 0.910529 0.672355 -1.201213 16 1 0 0.422821 1.450021 -1.747144 17 6 0 0.910502 -0.672356 -1.201201 18 1 0 0.422769 -1.450011 -1.747126 19 8 0 1.763871 -1.165755 -0.197141 20 8 0 1.763927 1.165736 -0.197166 21 6 0 2.404938 -0.000019 0.397048 22 1 0 3.464055 -0.000047 0.105592 23 1 0 2.200689 -0.000003 1.474443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499677 0.000000 3 C 2.574661 2.839172 0.000000 4 C 1.542651 2.574663 1.499677 0.000000 5 H 1.110601 2.125478 3.310942 2.176052 0.000000 6 H 1.112410 2.129057 3.322896 2.184922 1.770203 7 H 2.176051 3.310988 2.125482 1.110600 2.269966 8 H 2.184925 3.322856 2.129055 1.112411 2.887475 9 C 2.503702 1.342420 2.439585 2.919441 3.192759 10 H 3.501762 2.130262 3.388906 4.004596 4.103894 11 C 2.919438 2.439584 1.342420 2.503703 3.675758 12 H 4.004593 3.388906 2.130262 3.501763 4.732413 13 H 3.540525 3.927460 1.089186 2.190623 4.210439 14 H 2.190623 1.089186 3.927459 3.540524 2.518742 15 C 3.491978 3.494198 2.896837 3.181086 4.597573 16 H 4.104727 3.992642 2.776215 3.517777 5.183393 17 C 3.181120 2.896791 3.494192 3.491958 4.252686 18 H 3.517839 2.776187 3.992589 4.104709 4.503877 19 O 3.085344 3.262889 4.155297 3.621610 4.018104 20 O 3.621604 4.155271 3.263023 3.085349 4.630060 21 C 3.464752 4.109779 4.109883 3.464777 4.362939 22 H 4.540847 5.119401 5.119513 4.540874 5.409121 23 H 3.091922 4.089493 4.089611 3.091971 3.795185 6 7 8 9 10 6 H 0.000000 7 H 2.887427 0.000000 8 H 2.292438 1.770202 0.000000 9 C 3.239851 3.675813 3.721130 0.000000 10 H 4.157416 4.732479 4.784634 1.087137 0.000000 11 C 3.721174 3.192793 3.239824 1.461511 2.181233 12 H 4.784687 4.103923 4.157393 2.181233 2.446723 13 H 4.202116 2.518716 2.482121 3.444380 4.301868 14 H 2.482097 4.210489 4.202067 2.129364 2.497123 15 C 3.363343 4.252638 2.868585 3.338219 3.978460 16 H 4.200333 4.503801 3.315687 3.484078 4.024221 17 C 2.868717 4.597553 3.363269 3.029533 3.540839 18 H 3.315868 5.183388 4.200268 2.810643 3.016258 19 O 2.311012 4.630056 3.268851 3.888653 4.529561 20 O 3.268852 4.018072 2.310933 4.304619 5.120772 21 C 2.698170 4.362933 2.698188 4.659302 5.466481 22 H 3.704061 5.409115 3.704080 5.637025 6.366508 23 H 2.262285 3.795195 2.262379 4.835389 5.756164 11 12 13 14 15 11 C 0.000000 12 H 1.087137 0.000000 13 H 2.129363 2.497121 0.000000 14 H 3.444380 4.301869 5.015058 0.000000 15 C 3.029605 3.540944 3.306929 4.204675 0.000000 16 H 2.810757 3.016428 2.932561 4.810809 1.068019 17 C 3.338186 3.978436 4.204692 3.306862 1.344711 18 H 3.483981 4.024108 4.810766 2.932540 2.245077 19 O 4.304585 5.120752 4.872375 3.470791 2.261637 20 O 3.888776 4.529730 3.470992 4.872296 1.407061 21 C 4.659355 5.466567 4.557711 4.557532 2.289057 22 H 5.637084 6.366607 5.475165 5.474966 2.946245 23 H 4.835445 5.756250 4.543795 4.543596 3.045605 16 17 18 19 20 16 H 0.000000 17 C 2.245077 0.000000 18 H 2.900032 1.068019 0.000000 19 O 3.323133 1.407061 2.069254 0.000000 20 O 2.069254 2.261637 3.323133 2.331491 0.000000 21 C 3.260209 2.289056 3.260208 1.457041 1.457041 22 H 3.845053 2.946242 3.845046 2.083542 2.083542 23 H 3.954998 3.045606 3.955001 2.084222 2.084223 21 22 23 21 C 0.000000 22 H 1.098488 0.000000 23 H 1.096584 1.862752 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): 1.7728343 0.9560075 0.9130967 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 373.7759637815 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.525336815222E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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= 48 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 -0.001845696 -0.000012453 0.000761450 2 6 -0.003473849 -0.000074118 0.001695898 3 6 -0.003473516 0.000074130 0.001695710 4 6 -0.001845693 0.000012457 0.000761363 5 1 0.000025653 -0.000006173 0.000130512 6 1 -0.000151517 0.000025686 -0.000133698 7 1 0.000025635 0.000006193 0.000130484 8 1 -0.000151526 -0.000025707 -0.000133685 9 6 -0.001088016 -0.000029465 0.000328919 10 1 -0.000047077 0.000001765 0.000000153 11 6 -0.001087862 0.000029565 0.000328782 12 1 -0.000047051 -0.000001757 0.000000134 13 1 -0.000488422 -0.000015828 0.000259270 14 1 -0.000488487 0.000015829 0.000259297 15 6 0.003107002 -0.000004443 -0.001683365 16 1 0.000266073 -0.000001024 -0.000148797 17 6 0.003107065 0.000004305 -0.001683394 18 1 0.000266058 0.000001010 -0.000148781 19 8 0.003023093 0.000007990 -0.001329175 20 8 0.003022431 -0.000008040 -0.001328651 21 6 0.001261411 0.000000061 0.000104503 22 1 0.000134972 0.000000027 0.000166481 23 1 -0.000050678 -0.000000010 -0.000033412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473849 RMS 0.001140858 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 = 0.000000131 at pt 34 Maximum DWI gradient std dev = 0.004112791 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.66855 # 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 -0.801165 -0.771246 1.486298 2 6 0 -1.464536 -1.419833 0.308118 3 6 0 -1.464627 1.419837 0.308005 4 6 0 -0.801177 0.771388 1.486216 5 1 0 -1.299833 -1.135408 2.409211 6 1 0 0.245120 -1.145176 1.544458 7 1 0 -1.299791 1.135640 2.409122 8 1 0 0.245106 1.145343 1.544271 9 6 0 -2.076181 -0.730845 -0.668040 10 1 0 -2.577357 -1.223419 -1.497559 11 6 0 -2.076236 0.730732 -0.668093 12 1 0 -2.577463 1.223208 -1.497639 13 1 0 -1.422276 2.508188 0.304631 14 1 0 -1.422101 -2.508180 0.304824 15 6 0 0.923020 0.672328 -1.207838 16 1 0 0.435429 1.449927 -1.753980 17 6 0 0.922993 -0.672329 -1.207826 18 1 0 0.435375 -1.449918 -1.753962 19 8 0 1.773311 -1.165759 -0.201292 20 8 0 1.773365 1.165739 -0.201316 21 6 0 2.410195 -0.000019 0.397425 22 1 0 3.471350 -0.000046 0.113583 23 1 0 2.198158 -0.000004 1.473363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499611 0.000000 3 C 2.574762 2.839670 0.000000 4 C 1.542634 2.574763 1.499611 0.000000 5 H 1.110429 2.126644 3.312326 2.176338 0.000000 6 H 1.112618 2.127651 3.321347 2.184341 1.770529 7 H 2.176337 3.312370 2.126648 1.110428 2.271048 8 H 2.184344 3.321307 2.127649 1.112619 2.887349 9 C 2.503691 1.342273 2.439692 2.919445 3.199353 10 H 3.501817 2.130122 3.388957 4.004620 4.111285 11 C 2.919442 2.439691 1.342273 2.503692 3.681722 12 H 4.004617 3.388957 2.130121 3.501817 4.739081 13 H 3.540734 3.928249 1.089179 2.190521 4.209518 14 H 2.190521 1.089180 3.928249 3.540734 2.515531 15 C 3.509285 3.517909 2.925304 3.200092 4.614328 16 H 4.118516 4.012186 2.804086 3.533904 5.198774 17 C 3.200126 2.925260 3.517901 3.509265 4.270639 18 H 3.533965 2.804058 4.012133 4.118496 4.521269 19 O 3.103470 3.287508 4.174797 3.637061 4.032352 20 O 3.637053 4.174771 3.287638 3.103473 4.642701 21 C 3.477537 4.127637 4.127739 3.477562 4.370434 22 H 4.553403 5.139709 5.139819 4.553429 5.415084 23 H 3.096921 4.097443 4.097561 3.096970 3.794851 6 7 8 9 10 6 H 0.000000 7 H 2.887302 0.000000 8 H 2.290519 1.770528 0.000000 9 C 3.233459 3.681775 3.715209 0.000000 10 H 4.150466 4.739144 4.778081 1.087156 0.000000 11 C 3.715253 3.199385 3.233432 1.461578 2.181248 12 H 4.778135 4.111313 4.150443 2.181248 2.446627 13 H 4.202910 2.515507 2.484797 3.444563 4.301975 14 H 2.484773 4.209567 4.202861 2.129132 2.496760 15 C 3.367195 4.270590 2.873571 3.354919 3.991295 16 H 4.201247 4.521192 3.317748 3.499031 4.036014 17 C 2.873703 4.614307 3.367121 3.047923 3.555291 18 H 3.317927 5.198767 4.201181 2.829171 3.032095 19 O 2.320223 4.642699 3.274690 3.901999 4.540038 20 O 3.274689 4.032317 2.320143 4.316697 5.130020 21 C 2.704555 4.370428 2.704573 4.668714 5.473879 22 H 3.710429 5.415078 3.710449 5.649788 6.378031 23 H 2.265134 3.794862 2.265228 4.836291 5.755751 11 12 13 14 15 11 C 0.000000 12 H 1.087156 0.000000 13 H 2.129131 2.496759 0.000000 14 H 3.444563 4.301975 5.016368 0.000000 15 C 3.047994 3.555395 3.340412 4.231237 0.000000 16 H 2.829284 3.032265 2.967973 4.832774 1.068025 17 C 3.354887 3.991271 4.231253 3.340348 1.344657 18 H 3.498934 4.035901 4.832729 2.967951 2.244989 19 O 4.316664 5.130001 4.895469 3.502700 2.261569 20 O 3.902119 4.540205 3.502895 4.895392 1.406993 21 C 4.668767 5.473964 4.581217 4.581041 2.289238 22 H 5.649846 6.378129 5.502301 5.502106 2.948258 23 H 4.836347 5.755837 4.556809 4.556612 3.044150 16 17 18 19 20 16 H 0.000000 17 C 2.244989 0.000000 18 H 2.899845 1.068026 0.000000 19 O 3.323038 1.406992 2.069203 0.000000 20 O 2.069203 2.261568 3.323039 2.331498 0.000000 21 C 3.260459 2.289237 3.260458 1.457063 1.457064 22 H 3.847991 2.948256 3.847986 2.083595 2.083595 23 H 3.952880 3.044150 3.952883 2.084215 2.084216 21 22 23 21 C 0.000000 22 H 1.098461 0.000000 23 H 1.096632 1.862799 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): 1.7695082 0.9476286 0.9062516 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 373.2412358974 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.532170810339E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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=5.18D-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 -0.001726026 -0.000010719 0.000684604 2 6 -0.003009707 -0.000047272 0.001423486 3 6 -0.003009425 0.000047289 0.001423331 4 6 -0.001726008 0.000010722 0.000684533 5 1 -0.000001228 -0.000005267 0.000108311 6 1 -0.000143877 0.000021820 -0.000099848 7 1 -0.000001239 0.000005284 0.000108287 8 1 -0.000143881 -0.000021839 -0.000099840 9 6 -0.001104393 -0.000023185 0.000347795 10 1 -0.000056883 0.000001438 0.000007224 11 6 -0.001104257 0.000023270 0.000347681 12 1 -0.000056860 -0.000001432 0.000007208 13 1 -0.000409397 -0.000016382 0.000211859 14 1 -0.000409451 0.000016385 0.000211879 15 6 0.002729637 -0.000003045 -0.001406208 16 1 0.000234951 -0.000000871 -0.000125708 17 6 0.002729701 0.000002926 -0.001406241 18 1 0.000234942 0.000000859 -0.000125696 19 8 0.002850141 0.000001323 -0.001245478 20 8 0.002849568 -0.000001371 -0.001245043 21 6 0.001194029 0.000000052 0.000071966 22 1 0.000123491 0.000000022 0.000152256 23 1 -0.000043828 -0.000000007 -0.000036358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009707 RMS 0.001022102 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.003916637 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.92621 # 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 -0.809215 -0.771240 1.489388 2 6 0 -1.478006 -1.420009 0.314455 3 6 0 -1.478095 1.420013 0.314341 4 6 0 -0.809227 0.771382 1.489306 5 1 0 -1.300949 -1.135908 2.415632 6 1 0 0.238008 -1.144249 1.539555 7 1 0 -1.300907 1.136140 2.415542 8 1 0 0.237994 1.144415 1.539368 9 6 0 -2.081598 -0.730871 -0.666427 10 1 0 -2.580976 -1.223376 -1.497094 11 6 0 -2.081652 0.730759 -0.666480 12 1 0 -2.581081 1.223165 -1.497175 13 1 0 -1.443665 2.508637 0.315628 14 1 0 -1.443492 -2.508630 0.315823 15 6 0 0.935373 0.672305 -1.214050 16 1 0 0.447930 1.449838 -1.760436 17 6 0 0.935346 -0.672307 -1.214039 18 1 0 0.447876 -1.449829 -1.760417 19 8 0 1.783291 -1.165782 -0.205642 20 8 0 1.783343 1.165762 -0.205665 21 6 0 2.415801 -0.000019 0.397697 22 1 0 3.478992 -0.000045 0.121715 23 1 0 2.195743 -0.000004 1.472077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499550 0.000000 3 C 2.574826 2.840022 0.000000 4 C 1.542622 2.574827 1.499550 0.000000 5 H 1.110276 2.127677 3.313539 2.176609 0.000000 6 H 1.112802 2.126410 3.319880 2.183774 1.770866 7 H 2.176608 3.313582 2.127681 1.110275 2.272048 8 H 2.183776 3.319840 2.126407 1.112803 2.887223 9 C 2.503622 1.342148 2.439759 2.919396 3.205083 10 H 3.501805 2.130004 3.388974 4.004589 4.117711 11 C 2.919394 2.439758 1.342148 2.503623 3.686917 12 H 4.004587 3.388974 2.130003 3.501805 4.744894 13 H 3.540880 3.928796 1.089169 2.190453 4.208692 14 H 2.190454 1.089169 3.928796 3.540881 2.512745 15 C 3.526469 3.540975 2.952943 3.218940 4.630914 16 H 4.132185 4.031181 2.831106 3.549868 5.213847 17 C 3.218975 2.952900 3.540967 3.526449 4.288409 18 H 3.549928 2.831078 4.031126 4.132165 4.538317 19 O 3.122480 3.312279 4.194444 3.653301 4.047778 20 O 3.653292 4.194417 3.312406 3.122480 4.656365 21 C 3.491031 4.145483 4.145584 3.491056 4.379102 22 H 4.566617 5.159969 5.160076 4.566643 5.422184 23 H 3.102399 4.105233 4.105349 3.102447 3.795711 6 7 8 9 10 6 H 0.000000 7 H 2.887176 0.000000 8 H 2.288664 1.770866 0.000000 9 C 3.227663 3.686969 3.709816 0.000000 10 H 4.144173 4.744956 4.772120 1.087174 0.000000 11 C 3.709861 3.205114 3.227636 1.461630 2.181258 12 H 4.772174 4.117738 4.144150 2.181257 2.446541 13 H 4.203522 2.512721 2.487291 3.444678 4.302018 14 H 2.487267 4.208741 4.203474 2.128948 2.496481 15 C 3.371725 4.288360 2.879329 3.372077 4.004801 16 H 4.202773 4.538241 3.320552 3.514379 4.048418 17 C 2.879460 4.630893 3.371651 3.066799 3.570479 18 H 3.320729 5.213838 4.202706 2.848149 3.048699 19 O 2.331111 4.656365 3.281771 3.916483 4.551702 20 O 3.281769 4.047741 2.331030 4.329814 5.140336 21 C 2.712173 4.379095 2.712192 4.679006 5.482209 22 H 3.717991 5.422177 3.718010 5.663518 6.390642 23 H 2.268607 3.795723 2.268701 4.837666 5.755837 11 12 13 14 15 11 C 0.000000 12 H 1.087174 0.000000 13 H 2.128947 2.496479 0.000000 14 H 3.444678 4.302019 5.017268 0.000000 15 C 3.066869 3.570581 3.372218 4.256508 0.000000 16 H 2.848262 3.048867 3.001538 4.853637 1.068033 17 C 3.372045 4.004777 4.256522 3.372155 1.344612 18 H 3.514281 4.048305 4.853591 3.001517 2.244911 19 O 4.329783 5.140318 4.917960 3.533737 2.261508 20 O 3.916601 4.551867 3.533927 4.917883 1.406910 21 C 4.679058 5.482293 4.603864 4.603692 2.289414 22 H 5.663575 6.390738 5.528440 5.528249 2.950648 23 H 4.837721 5.755923 4.569020 4.568825 3.042337 16 17 18 19 20 16 H 0.000000 17 C 2.244911 0.000000 18 H 2.899667 1.068034 0.000000 19 O 3.322957 1.406909 2.069140 0.000000 20 O 2.069141 2.261508 3.322957 2.331544 0.000000 21 C 3.260696 2.289413 3.260695 1.457083 1.457084 22 H 3.851233 2.950646 3.851229 2.083629 2.083629 23 H 3.950447 3.042337 3.950449 2.084202 2.084203 21 22 23 21 C 0.000000 22 H 1.098427 0.000000 23 H 1.096685 1.862849 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): 1.7665052 0.9391585 0.8992285 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 372.7015259581 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.538238061299E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 -0.001598819 -0.000008913 0.000607067 2 6 -0.002596228 -0.000029586 0.001183631 3 6 -0.002595990 0.000029605 0.001183507 4 6 -0.001598786 0.000008916 0.000607004 5 1 -0.000021933 -0.000004422 0.000089380 6 1 -0.000134511 0.000018204 -0.000071953 7 1 -0.000021938 0.000004437 0.000089362 8 1 -0.000134512 -0.000018221 -0.000071948 9 6 -0.001113721 -0.000017503 0.000357543 10 1 -0.000065520 0.000001166 0.000012983 11 6 -0.001113603 0.000017576 0.000357452 12 1 -0.000065501 -0.000001160 0.000012970 13 1 -0.000340058 -0.000015005 0.000170736 14 1 -0.000340104 0.000015009 0.000170754 15 6 0.002394432 -0.000002003 -0.001166690 16 1 0.000206365 -0.000000709 -0.000104851 17 6 0.002394506 0.000001899 -0.001166728 18 1 0.000206362 0.000000697 -0.000104844 19 8 0.002665589 -0.000002562 -0.001148111 20 8 0.002665097 0.000002518 -0.001147754 21 6 0.001131402 0.000000044 0.000042098 22 1 0.000112590 0.000000019 0.000136657 23 1 -0.000035119 -0.000000006 -0.000038267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665589 RMS 0.000914365 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.003671320 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.18386 # 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 -0.817579 -0.771237 1.492457 2 6 0 -1.491085 -1.420131 0.320361 3 6 0 -1.491173 1.420135 0.320246 4 6 0 -0.817590 0.771379 1.492375 5 1 0 -1.303257 -1.136359 2.421555 6 1 0 0.230439 -1.143364 1.535611 7 1 0 -1.303215 1.136592 2.421463 8 1 0 0.230425 1.143529 1.535424 9 6 0 -2.087715 -0.730891 -0.664555 10 1 0 -2.585551 -1.223336 -1.496204 11 6 0 -2.087768 0.730779 -0.664609 12 1 0 -2.585654 1.223126 -1.496286 13 1 0 -1.463630 2.508931 0.325558 14 1 0 -1.463459 -2.508924 0.325754 15 6 0 0.947581 0.672287 -1.219837 16 1 0 0.460274 1.449755 -1.766456 17 6 0 0.947555 -0.672289 -1.219826 18 1 0 0.460221 -1.449746 -1.766436 19 8 0 1.793768 -1.165820 -0.210131 20 8 0 1.793818 1.165800 -0.210152 21 6 0 2.421791 -0.000018 0.397846 22 1 0 3.486979 -0.000044 0.129834 23 1 0 2.193618 -0.000004 1.470588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499495 0.000000 3 C 2.574863 2.840266 0.000000 4 C 1.542617 2.574865 1.499494 0.000000 5 H 1.110144 2.128572 3.314585 2.176858 0.000000 6 H 1.112960 2.125342 3.318522 2.183226 1.771205 7 H 2.176857 3.314628 2.128576 1.110143 2.272951 8 H 2.183228 3.318482 2.125339 1.112962 2.887091 9 C 2.503513 1.342042 2.439797 2.919311 3.209961 10 H 3.501745 2.129905 3.388967 4.004520 4.123188 11 C 2.919309 2.439796 1.342042 2.503513 3.691350 12 H 4.004518 3.388967 2.129904 3.501745 4.749862 13 H 3.540980 3.929161 1.089157 2.190414 4.207976 14 H 2.190414 1.089157 3.929161 3.540980 2.510375 15 C 3.543457 3.563357 2.979707 3.237552 4.647279 16 H 4.145627 4.049549 2.857158 3.565544 5.228523 17 C 3.237587 2.979666 3.563349 3.543437 4.305945 18 H 3.565604 2.857130 4.049494 4.145606 4.554924 19 O 3.142234 3.337118 4.214179 3.670212 4.064259 20 O 3.670202 4.214151 3.337241 3.142231 4.670941 21 C 3.505205 4.163330 4.163430 3.505230 4.388923 22 H 4.580469 5.180161 5.180267 4.580494 5.430428 23 H 3.108470 4.113006 4.113122 3.108518 3.797864 6 7 8 9 10 6 H 0.000000 7 H 2.887045 0.000000 8 H 2.286893 1.771204 0.000000 9 C 3.222530 3.691401 3.705014 0.000000 10 H 4.138611 4.749923 4.766817 1.087191 0.000000 11 C 3.705059 3.209992 3.222503 1.461670 2.181262 12 H 4.766871 4.123215 4.138587 2.181262 2.446462 13 H 4.203969 2.510351 2.489562 3.444743 4.302016 14 H 2.489538 4.208024 4.203922 2.128804 2.496268 15 C 3.376888 4.305895 2.885801 3.389729 4.019053 16 H 4.204846 4.554847 3.324006 3.530106 4.061465 17 C 2.885931 4.647258 3.376814 3.086198 3.586485 18 H 3.324182 5.228514 4.204779 2.867555 3.066107 19 O 2.343527 4.670942 3.290000 3.932120 4.564616 20 O 3.289997 4.064218 2.343444 4.343986 5.151774 21 C 2.720987 4.388915 2.721005 4.690257 5.491576 22 H 3.726720 5.430420 3.726739 5.678239 6.404378 23 H 2.272790 3.797876 2.272884 4.839715 5.756636 11 12 13 14 15 11 C 0.000000 12 H 1.087191 0.000000 13 H 2.128804 2.496267 0.000000 14 H 3.444743 4.302016 5.017855 0.000000 15 C 3.086267 3.586586 3.402270 4.280428 0.000000 16 H 2.867666 3.066273 3.033114 4.873318 1.068043 17 C 3.389697 4.019029 4.280442 3.402210 1.344576 18 H 3.530008 4.061352 4.873271 3.033094 2.244842 19 O 4.343956 5.151756 4.939777 3.563794 2.261454 20 O 3.932236 4.564779 3.563980 4.939701 1.406817 21 C 4.690308 5.491660 4.625640 4.625470 2.289582 22 H 5.678296 6.404474 5.553538 5.553351 2.953334 23 H 4.839770 5.756721 4.580536 4.580343 3.040225 16 17 18 19 20 16 H 0.000000 17 C 2.244842 0.000000 18 H 2.899501 1.068043 0.000000 19 O 3.322887 1.406816 2.069069 0.000000 20 O 2.069070 2.261454 3.322888 2.331620 0.000000 21 C 3.260919 2.289582 3.260918 1.457101 1.457101 22 H 3.854707 2.953332 3.854704 2.083645 2.083644 23 H 3.947750 3.040225 3.947752 2.084184 2.084185 21 22 23 21 C 0.000000 22 H 1.098388 0.000000 23 H 1.096739 1.862902 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): 1.7638378 0.9306192 0.8920417 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 372.1579069876 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.543620097918E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 -0.001466357 -0.000007151 0.000529663 2 6 -0.002232141 -0.000018449 0.000975107 3 6 -0.002231940 0.000018469 0.000975007 4 6 -0.001466311 0.000007153 0.000529603 5 1 -0.000036784 -0.000003642 0.000073269 6 1 -0.000124003 0.000014893 -0.000049836 7 1 -0.000036783 0.000003655 0.000073254 8 1 -0.000124002 -0.000014909 -0.000049836 9 6 -0.001113983 -0.000012477 0.000358654 10 1 -0.000072729 0.000000929 0.000017472 11 6 -0.001113889 0.000012539 0.000358583 12 1 -0.000072712 -0.000000924 0.000017462 13 1 -0.000280292 -0.000012539 0.000135731 14 1 -0.000280329 0.000012543 0.000135745 15 6 0.002097095 -0.000001223 -0.000960042 16 1 0.000180400 -0.000000550 -0.000086263 17 6 0.002097170 0.000001133 -0.000960080 18 1 0.000180401 0.000000540 -0.000086260 19 8 0.002473379 -0.000004361 -0.001041598 20 8 0.002472958 0.000004321 -0.001041302 21 6 0.001073361 0.000000038 0.000014631 22 1 0.000102557 0.000000017 0.000120090 23 1 -0.000025064 -0.000000006 -0.000039053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473379 RMS 0.000816701 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 = 0.000000100 at pt 45 Maximum DWI gradient std dev = 0.003413258 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.44152 # 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 -0.826186 -0.771237 1.495455 2 6 0 -1.503762 -1.420214 0.325816 3 6 0 -1.503849 1.420219 0.325701 4 6 0 -0.826198 0.771379 1.495372 5 1 0 -1.306652 -1.136757 2.426969 6 1 0 0.222500 -1.142529 1.532545 7 1 0 -1.306611 1.136992 2.426877 8 1 0 0.222486 1.142693 1.532358 9 6 0 -2.094568 -0.730906 -0.662434 10 1 0 -2.591158 -1.223300 -1.494880 11 6 0 -2.094621 0.730794 -0.662488 12 1 0 -2.591260 1.223090 -1.494962 13 1 0 -1.482154 2.509112 0.334406 14 1 0 -1.481986 -2.509105 0.334602 15 6 0 0.959634 0.672272 -1.225181 16 1 0 0.472418 1.449678 -1.771988 17 6 0 0.959609 -0.672275 -1.225171 18 1 0 0.472365 -1.449671 -1.771969 19 8 0 1.804688 -1.165867 -0.214694 20 8 0 1.804736 1.165846 -0.214713 21 6 0 2.428204 -0.000018 0.397852 22 1 0 3.495309 -0.000042 0.137764 23 1 0 2.191980 -0.000005 1.468904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499445 0.000000 3 C 2.574884 2.840433 0.000000 4 C 1.542615 2.574885 1.499445 0.000000 5 H 1.110032 2.129330 3.315470 2.177084 0.000000 6 H 1.113093 2.124449 3.317293 2.182703 1.771534 7 H 2.177083 3.315513 2.129333 1.110032 2.273749 8 H 2.182705 3.317253 2.124447 1.113094 2.886951 9 C 2.503378 1.341952 2.439815 2.919203 3.214022 10 H 3.501655 2.129821 3.388945 4.004426 4.127753 11 C 2.919202 2.439814 1.341952 2.503378 3.695049 12 H 4.004425 3.388944 2.129821 3.501655 4.754013 13 H 3.541047 3.929394 1.089144 2.190396 4.207373 14 H 2.190397 1.089144 3.929394 3.541047 2.508402 15 C 3.560160 3.585027 3.005563 3.255830 4.663352 16 H 4.158729 4.067229 2.882152 3.580801 5.242708 17 C 3.255866 3.005523 3.585019 3.560140 4.323171 18 H 3.580861 2.882125 4.067174 4.158707 4.570984 19 O 3.162569 3.361946 4.233944 3.687656 4.081626 20 O 3.687644 4.233916 3.362066 3.162564 4.686279 21 C 3.520024 4.181208 4.181306 3.520048 4.399846 22 H 4.594931 5.200285 5.200389 4.594955 5.439799 23 H 3.115258 4.120941 4.121056 3.115306 3.801385 6 7 8 9 10 6 H 0.000000 7 H 2.886906 0.000000 8 H 2.285222 1.771534 0.000000 9 C 3.218100 3.695099 3.700841 0.000000 10 H 4.133823 4.754073 4.762214 1.087207 0.000000 11 C 3.700886 3.214052 3.218073 1.461699 2.181263 12 H 4.762268 4.127779 4.133799 2.181262 2.446390 13 H 4.204267 2.508379 2.491583 3.444772 4.301984 14 H 2.491559 4.207421 4.204220 2.128692 2.496109 15 C 3.382592 4.323119 2.892872 3.407895 4.034112 16 H 4.207368 4.570906 3.327974 3.546192 4.075181 17 C 2.893003 4.663330 3.382518 3.106140 3.603375 18 H 3.328150 5.242698 4.207299 2.887358 3.084346 19 O 2.357267 4.686281 3.299243 3.948906 4.578824 20 O 3.299240 4.081582 2.357183 4.359208 5.164371 21 C 2.730933 4.399838 2.730950 4.702539 5.502076 22 H 3.736572 5.439790 3.736591 5.693963 6.419265 23 H 2.277777 3.801396 2.277870 4.842656 5.758374 11 12 13 14 15 11 C 0.000000 12 H 1.087207 0.000000 13 H 2.128692 2.496108 0.000000 14 H 3.444772 4.301985 5.018216 0.000000 15 C 3.106207 3.603475 3.430542 4.302975 0.000000 16 H 2.887469 3.084511 3.062621 4.891767 1.068053 17 C 3.407863 4.034088 4.302988 3.430484 1.344548 18 H 3.546095 4.075068 4.891719 3.062601 2.244783 19 O 4.359180 5.164355 4.960877 3.592803 2.261406 20 O 3.949020 4.578984 3.592985 4.960802 1.406719 21 C 4.702590 5.502159 4.646575 4.646407 2.289740 22 H 5.694018 6.419360 5.577604 5.577419 2.956227 23 H 4.842711 5.758459 4.591515 4.591324 3.037883 16 17 18 19 20 16 H 0.000000 17 C 2.244783 0.000000 18 H 2.899349 1.068053 0.000000 19 O 3.322828 1.406718 2.068994 0.000000 20 O 2.068994 2.261406 3.322828 2.331713 0.000000 21 C 3.261123 2.289739 3.261123 1.457116 1.457116 22 H 3.858331 2.956225 3.858328 2.083645 2.083645 23 H 3.944852 3.037882 3.944853 2.084162 2.084163 21 22 23 21 C 0.000000 22 H 1.098344 0.000000 23 H 1.096793 1.862955 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): 1.7615205 0.9220350 0.8847088 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 371.6117286544 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.548391173525E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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=4.83D-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 -0.001331200 -0.000005556 0.000453289 2 6 -0.001915458 -0.000011794 0.000796189 3 6 -0.001915294 0.000011814 0.000796111 4 6 -0.001331140 0.000005559 0.000453233 5 1 -0.000046277 -0.000002927 0.000059565 6 1 -0.000112884 0.000011947 -0.000033156 7 1 -0.000046271 0.000002939 0.000059553 8 1 -0.000112880 -0.000011962 -0.000033161 9 6 -0.001103896 -0.000008234 0.000352084 10 1 -0.000078317 0.000000723 0.000020770 11 6 -0.001103820 0.000008286 0.000352030 12 1 -0.000078305 -0.000000718 0.000020762 13 1 -0.000229746 -0.000009684 0.000106512 14 1 -0.000229775 0.000009688 0.000106523 15 6 0.001833621 -0.000000631 -0.000781996 16 1 0.000157013 -0.000000404 -0.000069871 17 6 0.001833694 0.000000553 -0.000782034 18 1 0.000157018 0.000000396 -0.000069871 19 8 0.002277597 -0.000004733 -0.000930278 20 8 0.002277236 0.000004698 -0.000930037 21 6 0.001019662 0.000000031 -0.000010545 22 1 0.000093628 0.000000015 0.000103003 23 1 -0.000014208 -0.000000005 -0.000038674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277597 RMS 0.000728286 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 = 0.000000092 at pt 45 Maximum DWI gradient std dev = 0.003177738 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.69918 # 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 -0.834959 -0.771238 1.498322 2 6 0 -1.516044 -1.420271 0.330810 3 6 0 -1.516130 1.420276 0.330694 4 6 0 -0.834970 0.771380 1.498238 5 1 0 -1.310984 -1.137100 2.431873 6 1 0 0.214287 -1.141752 1.530227 7 1 0 -1.310942 1.137335 2.431779 8 1 0 0.214273 1.141914 1.530039 9 6 0 -2.102179 -0.730916 -0.660081 10 1 0 -2.597852 -1.223267 -1.493119 11 6 0 -2.102232 0.730805 -0.660136 12 1 0 -2.597954 1.223058 -1.493202 13 1 0 -1.499279 2.509216 0.342191 14 1 0 -1.499113 -2.509209 0.342388 15 6 0 0.971520 0.672261 -1.230064 16 1 0 0.484320 1.449610 -1.776987 17 6 0 0.971495 -0.672264 -1.230054 18 1 0 0.484267 -1.449603 -1.776968 19 8 0 1.815993 -1.165918 -0.219261 20 8 0 1.816040 1.165897 -0.219279 21 6 0 2.435084 -0.000018 0.397690 22 1 0 3.503991 -0.000041 0.145316 23 1 0 2.191042 -0.000005 1.467042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499401 0.000000 3 C 2.574894 2.840548 0.000000 4 C 1.542618 2.574895 1.499401 0.000000 5 H 1.109942 2.129953 3.316204 2.177282 0.000000 6 H 1.113201 2.123727 3.316204 2.182209 1.771846 7 H 2.177281 3.316247 2.129957 1.109942 2.274435 8 H 2.182211 3.316164 2.123725 1.113202 2.886801 9 C 2.503233 1.341876 2.439819 2.919085 3.217321 10 H 3.501548 2.129751 3.388915 4.004322 4.131467 11 C 2.919083 2.439819 1.341876 2.503233 3.698061 12 H 4.004320 3.388914 2.129751 3.501548 4.757400 13 H 3.541093 3.929540 1.089131 2.190394 4.206881 14 H 2.190394 1.089131 3.929540 3.541093 2.506796 15 C 3.576471 3.605967 3.030495 3.273663 4.679038 16 H 4.171368 4.084175 2.906025 3.595501 5.256300 17 C 3.273699 3.030456 3.605959 3.576451 4.339987 18 H 3.595561 2.905999 4.084119 4.171346 4.586384 19 O 3.183302 3.386701 4.253692 3.705474 4.099674 20 O 3.705461 4.253663 3.386818 3.183295 4.702200 21 C 3.535442 4.199167 4.199264 3.535465 4.411788 22 H 4.609974 5.220365 5.220467 4.609997 5.450250 23 H 3.122893 4.129245 4.129359 3.122940 3.806319 6 7 8 9 10 6 H 0.000000 7 H 2.886755 0.000000 8 H 2.283666 1.771845 0.000000 9 C 3.214381 3.698111 3.697306 0.000000 10 H 4.129817 4.757459 4.758321 1.087223 0.000000 11 C 3.697352 3.217350 3.214353 1.461721 2.181261 12 H 4.758376 4.131492 4.129793 2.181261 2.446325 13 H 4.204438 2.506773 2.493343 3.444778 4.301937 14 H 2.493319 4.206929 4.204392 2.128605 2.495989 15 C 3.388694 4.339934 2.900373 3.426575 4.050018 16 H 4.210194 4.586305 3.332270 3.562605 4.089577 17 C 2.900505 4.679016 3.388619 3.126625 3.621195 18 H 3.332446 5.256289 4.210124 2.907516 3.103427 19 O 2.372078 4.702203 3.309327 3.966815 4.594348 20 O 3.309325 4.099627 2.371992 4.375460 5.178148 21 C 2.741922 4.411779 2.741938 4.715915 5.513796 22 H 3.747484 5.450240 3.747501 5.710691 6.435312 23 H 2.283668 3.806330 2.283761 4.846713 5.761287 11 12 13 14 15 11 C 0.000000 12 H 1.087223 0.000000 13 H 2.128605 2.495988 0.000000 14 H 3.444778 4.301937 5.018425 0.000000 15 C 3.126691 3.621294 3.457056 4.324163 0.000000 16 H 2.907626 3.103590 3.090040 4.908972 1.068064 17 C 3.426544 4.049995 4.324175 3.456999 1.344525 18 H 3.562508 4.089465 4.908924 3.090021 2.244733 19 O 4.375433 5.178133 4.981252 3.620747 2.261362 20 O 3.966927 4.594506 3.620924 4.981176 1.406618 21 C 4.715965 5.513879 4.666749 4.666584 2.289882 22 H 5.710746 6.435406 5.600700 5.600518 2.959234 23 H 4.846768 5.761372 4.602168 4.601977 3.035384 16 17 18 19 20 16 H 0.000000 17 C 2.244733 0.000000 18 H 2.899212 1.068064 0.000000 19 O 3.322777 1.406618 2.068918 0.000000 20 O 2.068918 2.261362 3.322778 2.331816 0.000000 21 C 3.261307 2.289882 3.261306 1.457129 1.457129 22 H 3.862014 2.959233 3.862012 2.083632 2.083632 23 H 3.941828 3.035383 3.941828 2.084138 2.084139 21 22 23 21 C 0.000000 22 H 1.098296 0.000000 23 H 1.096845 1.863007 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): 1.7595702 0.9134317 0.8772498 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 371.0645648338 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.552618469121E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=4.50D-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 -0.001195979 -0.000004219 0.000378919 2 6 -0.001643394 -0.000008011 0.000644643 3 6 -0.001643261 0.000008031 0.000644583 4 6 -0.001195907 0.000004222 0.000378863 5 1 -0.000051060 -0.000002274 0.000047916 6 1 -0.000101600 0.000009408 -0.000021411 7 1 -0.000051049 0.000002286 0.000047906 8 1 -0.000101594 -0.000009422 -0.000021420 9 6 -0.001083044 -0.000004847 0.000339108 10 1 -0.000082188 0.000000552 0.000022998 11 6 -0.001082987 0.000004891 0.000339070 12 1 -0.000082180 -0.000000548 0.000022993 13 1 -0.000187811 -0.000006948 0.000082598 14 1 -0.000187834 0.000006951 0.000082605 15 6 0.001600286 -0.000000179 -0.000628766 16 1 0.000136093 -0.000000279 -0.000055536 17 6 0.001600361 0.000000112 -0.000628805 18 1 0.000136099 0.000000271 -0.000055536 19 8 0.002082285 -0.000004257 -0.000818111 20 8 0.002081972 0.000004228 -0.000817909 21 6 0.000969933 0.000000026 -0.000033417 22 1 0.000085947 0.000000011 0.000085864 23 1 -0.000003086 -0.000000003 -0.000037155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082285 RMS 0.000648399 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.002981506 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 6.95684 # 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 -0.843811 -0.771240 1.500993 2 6 0 -1.527957 -1.420312 0.335343 3 6 0 -1.528042 1.420317 0.335226 4 6 0 -0.843821 0.771382 1.500909 5 1 0 -1.316058 -1.137387 2.436266 6 1 0 0.205902 -1.141036 1.528478 7 1 0 -1.316014 1.137624 2.436172 8 1 0 0.205889 1.141197 1.528290 9 6 0 -2.110554 -0.730924 -0.657521 10 1 0 -2.605670 -1.223238 -1.490933 11 6 0 -2.110606 0.730812 -0.657576 12 1 0 -2.605771 1.223029 -1.491017 13 1 0 -1.515102 2.509273 0.348963 14 1 0 -1.514938 -2.509266 0.349160 15 6 0 0.983222 0.672252 -1.234461 16 1 0 0.495940 1.449549 -1.781406 17 6 0 0.983198 -0.672256 -1.234451 18 1 0 0.495888 -1.449543 -1.781386 19 8 0 1.827623 -1.165970 -0.223764 20 8 0 1.827668 1.165949 -0.223782 21 6 0 2.442477 -0.000018 0.397339 22 1 0 3.513037 -0.000040 0.152290 23 1 0 2.191023 -0.000005 1.465021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499364 0.000000 3 C 2.574900 2.840629 0.000000 4 C 1.542623 2.574900 1.499363 0.000000 5 H 1.109872 2.130453 3.316799 2.177453 0.000000 6 H 1.113284 2.123166 3.315259 2.181747 1.772133 7 H 2.177452 3.316842 2.130456 1.109872 2.275011 8 H 2.181749 3.315218 2.123164 1.113285 2.886640 9 C 2.503087 1.341810 2.439816 2.918965 3.219931 10 H 3.501438 2.129691 3.388882 4.004215 4.134412 11 C 2.918964 2.439816 1.341810 2.503087 3.700451 12 H 4.004214 3.388882 2.129691 3.501438 4.760092 13 H 3.541126 3.929630 1.089119 2.190402 4.206493 14 H 2.190403 1.089120 3.929630 3.541126 2.505517 15 C 3.592274 3.626173 3.054500 3.290922 4.694222 16 H 4.183418 4.100352 2.928736 3.609496 5.269187 17 C 3.290959 3.054462 3.626165 3.592253 4.356270 18 H 3.609557 2.928710 4.100297 4.183395 4.600998 19 O 3.204241 3.411335 4.273387 3.723499 4.118168 20 O 3.723486 4.273358 3.411449 3.204231 4.718498 21 C 3.551412 4.217277 4.217373 3.551434 4.424638 22 H 4.625567 5.240448 5.240549 4.625590 5.461709 23 H 3.131504 4.138147 4.138260 3.131550 3.812686 6 7 8 9 10 6 H 0.000000 7 H 2.886594 0.000000 8 H 2.282232 1.772132 0.000000 9 C 3.211348 3.700500 3.694389 0.000000 10 H 4.126565 4.760151 4.755115 1.087239 0.000000 11 C 3.694436 3.219961 3.211319 1.461736 2.181258 12 H 4.755171 4.134438 4.126541 2.181257 2.446267 13 H 4.204505 2.505494 2.494846 3.444771 4.301882 14 H 2.494821 4.206542 4.204458 2.128537 2.495899 15 C 3.395007 4.356215 2.908083 3.445753 4.066793 16 H 4.213144 4.600917 3.336659 3.579300 4.104650 17 C 2.908216 4.694200 3.394930 3.147632 3.639963 18 H 3.336836 5.269176 4.213073 2.927973 3.123337 19 O 2.387667 4.718502 3.320050 3.985806 4.611191 20 O 3.320048 4.118118 2.387579 4.392704 5.193108 21 C 2.753846 4.424627 2.753860 4.730438 5.526810 22 H 3.759376 5.461697 3.759391 5.728416 6.452516 23 H 2.290564 3.812695 2.290655 4.852112 5.765607 11 12 13 14 15 11 C 0.000000 12 H 1.087239 0.000000 13 H 2.128536 2.495898 0.000000 14 H 3.444771 4.301882 5.018539 0.000000 15 C 3.147697 3.640061 3.481882 4.344044 0.000000 16 H 2.928081 3.123499 3.115409 4.924953 1.068075 17 C 3.445722 4.066770 4.344056 3.481826 1.344508 18 H 3.579205 4.104539 4.924905 3.115391 2.244690 19 O 4.392678 5.193094 5.000923 3.647656 2.261322 20 O 3.985915 4.611347 3.647830 5.000848 1.406520 21 C 4.730488 5.526892 4.686290 4.686126 2.290009 22 H 5.728471 6.452608 5.622945 5.622766 2.962265 23 H 4.852166 5.765691 4.612746 4.612557 3.032806 16 17 18 19 20 16 H 0.000000 17 C 2.244690 0.000000 18 H 2.899092 1.068075 0.000000 19 O 3.322735 1.406519 2.068845 0.000000 20 O 2.068845 2.261322 3.322735 2.331919 0.000000 21 C 3.261469 2.290008 3.261468 1.457141 1.457141 22 H 3.865664 2.962264 3.865662 2.083609 2.083609 23 H 3.938756 3.032805 3.938756 2.084113 2.084114 21 22 23 21 C 0.000000 22 H 1.098247 0.000000 23 H 1.096893 1.863057 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): 1.7580061 0.9048354 0.8696860 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 370.5181543851 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.556362482392E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 -0.001063230 -0.000003177 0.000307522 2 6 -0.001412270 -0.000005922 0.000517803 3 6 -0.001412167 0.000005940 0.000517760 4 6 -0.001063145 0.000003179 0.000307464 5 1 -0.000051907 -0.000001708 0.000038024 6 1 -0.000090498 0.000007294 -0.000013955 7 1 -0.000051890 0.000001719 0.000038016 8 1 -0.000090490 -0.000007308 -0.000013968 9 6 -0.001051952 -0.000002348 0.000321167 10 1 -0.000084362 0.000000417 0.000024309 11 6 -0.001051913 0.000002385 0.000321143 12 1 -0.000084358 -0.000000413 0.000024307 13 1 -0.000153677 -0.000004644 0.000063404 14 1 -0.000153693 0.000004646 0.000063409 15 6 0.001393724 0.000000165 -0.000497006 16 1 0.000117452 -0.000000178 -0.000043061 17 6 0.001393796 -0.000000225 -0.000497042 18 1 0.000117460 0.000000171 -0.000043064 19 8 0.001891183 -0.000003397 -0.000708533 20 8 0.001890917 0.000003373 -0.000708368 21 6 0.000923669 0.000000022 -0.000053867 22 1 0.000079547 0.000000011 0.000069140 23 1 0.000007805 -0.000000004 -0.000034605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891183 RMS 0.000576409 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 = 0.000000078 at pt 45 Maximum DWI gradient std dev = 0.002810400 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.21450 # 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 -0.852651 -0.771243 1.503400 2 6 0 -1.539545 -1.420342 0.339424 3 6 0 -1.539629 1.420348 0.339307 4 6 0 -0.852660 0.771386 1.503316 5 1 0 -1.321647 -1.137622 2.440155 6 1 0 0.197452 -1.140382 1.527085 7 1 0 -1.321601 1.137860 2.440060 8 1 0 0.197440 1.140542 1.526894 9 6 0 -2.119684 -0.730928 -0.654784 10 1 0 -2.614623 -1.223212 -1.488340 11 6 0 -2.119735 0.730818 -0.654839 12 1 0 -2.614724 1.223003 -1.488423 13 1 0 -1.529768 2.509303 0.354797 14 1 0 -1.529605 -2.509295 0.354995 15 6 0 0.994720 0.672245 -1.238343 16 1 0 0.507237 1.449497 -1.785196 17 6 0 0.994695 -0.672249 -1.238334 18 1 0 0.507185 -1.449491 -1.785177 19 8 0 1.839517 -1.166019 -0.228137 20 8 0 1.839560 1.165998 -0.228154 21 6 0 2.450432 -0.000018 0.396773 22 1 0 3.522467 -0.000039 0.158489 23 1 0 2.192143 -0.000005 1.462865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499331 0.000000 3 C 2.574903 2.840690 0.000000 4 C 1.542629 2.574903 1.499331 0.000000 5 H 1.109820 2.130841 3.317271 2.177597 0.000000 6 H 1.113346 2.122752 3.314454 2.181320 1.772390 7 H 2.177596 3.317314 2.130845 1.109820 2.275483 8 H 2.181322 3.314413 2.122749 1.113348 2.886469 9 C 2.502950 1.341753 2.439810 2.918851 3.221942 10 H 3.501333 2.129642 3.388851 4.004115 4.136688 11 C 2.918850 2.439809 1.341753 2.502950 3.702297 12 H 4.004114 3.388851 2.129642 3.501333 4.762177 13 H 3.541152 3.929687 1.089110 2.190417 4.206197 14 H 2.190417 1.089110 3.929687 3.541153 2.504521 15 C 3.607436 3.645650 3.077590 3.307467 4.708771 16 H 4.194741 4.115738 2.950259 3.622633 5.281250 17 C 3.307506 3.077553 3.645643 3.607416 4.371876 18 H 3.622694 2.950234 4.115684 4.194718 4.614685 19 O 3.225188 3.435820 4.293007 3.741562 4.136852 20 O 3.741548 4.292977 3.435932 3.225176 4.734952 21 C 3.567881 4.235626 4.235721 3.567901 4.438258 22 H 4.641681 5.260605 5.260704 4.641702 5.474079 23 H 3.141214 4.147888 4.148001 3.141260 3.820470 6 7 8 9 10 6 H 0.000000 7 H 2.886423 0.000000 8 H 2.280924 1.772390 0.000000 9 C 3.208944 3.702346 3.692043 0.000000 10 H 4.124004 4.762236 4.752543 1.087255 0.000000 11 C 3.692091 3.221972 3.208915 1.461746 2.181254 12 H 4.752600 4.136714 4.123979 2.181254 2.446215 13 H 4.204491 2.504498 2.496110 3.444757 4.301829 14 H 2.496085 4.206246 4.204443 2.128482 2.495829 15 C 3.401301 4.371818 2.915733 3.465392 4.084435 16 H 4.215999 4.614603 3.340864 3.596220 4.120377 17 C 2.915868 4.708748 3.401222 3.169121 3.659678 18 H 3.341042 5.281238 4.215926 2.948654 3.144043 19 O 2.403713 4.734955 3.331182 4.005821 4.629335 20 O 3.331181 4.136798 2.403622 4.410890 5.209236 21 C 2.766578 4.438246 2.766591 4.746152 5.541177 22 H 3.772156 5.474064 3.772169 5.747127 6.470863 23 H 2.298560 3.820478 2.298650 4.859068 5.771556 11 12 13 14 15 11 C 0.000000 12 H 1.087255 0.000000 13 H 2.128482 2.495828 0.000000 14 H 3.444757 4.301829 5.018598 0.000000 15 C 3.169185 3.659775 3.505127 4.362699 0.000000 16 H 2.948761 3.144203 3.138813 4.939755 1.068086 17 C 3.465363 4.084414 4.362712 3.505072 1.344494 18 H 3.596126 4.120268 4.939708 3.138796 2.244656 19 O 4.410866 5.209223 5.019948 3.673611 2.261286 20 O 4.005928 4.629490 3.673781 5.019872 1.406425 21 C 4.746203 5.541259 4.705363 4.705201 2.290119 22 H 5.747182 6.470955 5.644502 5.644326 2.965234 23 H 4.859123 5.771640 4.623534 4.623346 3.030227 16 17 18 19 20 16 H 0.000000 17 C 2.244656 0.000000 18 H 2.898988 1.068086 0.000000 19 O 3.322698 1.406424 2.068777 0.000000 20 O 2.068777 2.261286 3.322698 2.332016 0.000000 21 C 3.261609 2.290118 3.261608 1.457151 1.457151 22 H 3.869196 2.965233 3.869195 2.083581 2.083581 23 H 3.935717 3.030226 3.935717 2.084088 2.084088 21 22 23 21 C 0.000000 22 H 1.098197 0.000000 23 H 1.096935 1.863105 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): 1.7568500 0.8962719 0.8620391 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 369.9743584936 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.559677614427E-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 -0.000935231 -0.000002423 0.000239997 2 6 -0.001217681 -0.000004702 0.000412701 3 6 -0.001217605 0.000004719 0.000412673 4 6 -0.000935138 0.000002425 0.000239937 5 1 -0.000049655 -0.000001222 0.000029640 6 1 -0.000079827 0.000005595 -0.000010040 7 1 -0.000049633 0.000001234 0.000029633 8 1 -0.000079818 -0.000005610 -0.000010058 9 6 -0.001011976 -0.000000689 0.000299751 10 1 -0.000084967 0.000000320 0.000024879 11 6 -0.001011953 0.000000723 0.000299741 12 1 -0.000084965 -0.000000317 0.000024879 13 1 -0.000126357 -0.000002900 0.000048275 14 1 -0.000126370 0.000002902 0.000048278 15 6 0.001210882 0.000000438 -0.000383760 16 1 0.000100892 -0.000000105 -0.000032245 17 6 0.001210949 -0.000000489 -0.000383794 18 1 0.000100900 0.000000099 -0.000032248 19 8 0.001707575 -0.000002477 -0.000604348 20 8 0.001707343 0.000002456 -0.000604211 21 6 0.000880269 0.000000018 -0.000071727 22 1 0.000074343 0.000000009 0.000053268 23 1 0.000018022 -0.000000003 -0.000031220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707575 RMS 0.000511755 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 = 0.000000072 at pt 45 Maximum DWI gradient std dev = 0.002628380 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.47217 # 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 -0.861386 -0.771247 1.505471 2 6 0 -1.550860 -1.420367 0.343068 3 6 0 -1.550944 1.420372 0.342952 4 6 0 -0.861394 0.771389 1.505386 5 1 0 -1.327503 -1.137810 2.443546 6 1 0 0.189044 -1.139790 1.525804 7 1 0 -1.327455 1.138050 2.443451 8 1 0 0.189033 1.139948 1.525611 9 6 0 -2.129550 -0.730931 -0.651903 10 1 0 -2.624711 -1.223189 -1.485363 11 6 0 -2.129602 0.730821 -0.651958 12 1 0 -2.624812 1.222981 -1.485446 13 1 0 -1.543452 2.509318 0.359785 14 1 0 -1.543290 -2.509311 0.359983 15 6 0 1.005985 0.672240 -1.241678 16 1 0 0.518162 1.449452 -1.788306 17 6 0 1.005962 -0.672245 -1.241669 18 1 0 0.518112 -1.449447 -1.788287 19 8 0 1.851617 -1.166062 -0.232317 20 8 0 1.851659 1.166041 -0.232333 21 6 0 2.458997 -0.000017 0.395972 22 1 0 3.532306 -0.000038 0.163726 23 1 0 2.194611 -0.000006 1.460605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499304 0.000000 3 C 2.574905 2.840739 0.000000 4 C 1.542636 2.574906 1.499304 0.000000 5 H 1.109783 2.131134 3.317638 2.177715 0.000000 6 H 1.113391 2.122464 3.313778 2.180926 1.772616 7 H 2.177714 3.317682 2.131138 1.109783 2.275860 8 H 2.180928 3.313736 2.122461 1.113392 2.886290 9 C 2.502824 1.341705 2.439801 2.918747 3.223451 10 H 3.501237 2.129600 3.388824 4.004024 4.138401 11 C 2.918746 2.439801 1.341705 2.502824 3.703686 12 H 4.004023 3.388824 2.129600 3.501236 4.763752 13 H 3.541174 3.929727 1.089101 2.190434 4.205977 14 H 2.190434 1.089101 3.929728 3.541175 2.503759 15 C 3.621817 3.664408 3.099781 3.323146 4.722534 16 H 4.205190 4.130312 2.970574 3.634743 5.292351 17 C 3.323186 3.099745 3.664401 3.621796 4.386641 18 H 3.634806 2.970550 4.130258 4.205167 4.627291 19 O 3.245947 3.460143 4.312540 3.759490 4.155460 20 O 3.759476 4.312509 3.460252 3.245932 4.751329 21 C 3.584790 4.254309 4.254403 3.584810 4.452495 22 H 4.658280 5.280916 5.281015 4.658300 5.487244 23 H 3.152133 4.158710 4.158823 3.152178 3.829629 6 7 8 9 10 6 H 0.000000 7 H 2.886242 0.000000 8 H 2.279737 1.772616 0.000000 9 C 3.207093 3.703736 3.690201 0.000000 10 H 4.122050 4.763812 4.750530 1.087271 0.000000 11 C 3.690250 3.223481 3.207064 1.461752 2.181250 12 H 4.750589 4.138427 4.122025 2.181250 2.446170 13 H 4.204417 2.503736 2.497164 3.444741 4.301779 14 H 2.497140 4.206027 4.204369 2.128438 2.495773 15 C 3.407316 4.386582 2.923021 3.485442 4.102925 16 H 4.218509 4.627206 3.344573 3.613290 4.136719 17 C 2.923159 4.722511 3.407235 3.191035 3.680315 18 H 3.344753 5.292340 4.218433 2.969469 3.165485 19 O 2.419882 4.751333 3.342481 4.026796 4.648753 20 O 3.342482 4.155402 2.419788 4.429963 5.226509 21 C 2.779980 4.452480 2.779989 4.763091 5.556947 22 H 3.785722 5.487227 3.785733 5.766808 6.490336 23 H 2.307739 3.829635 2.307827 4.867783 5.779340 11 12 13 14 15 11 C 0.000000 12 H 1.087271 0.000000 13 H 2.128438 2.495773 0.000000 14 H 3.444741 4.301779 5.018629 0.000000 15 C 3.191098 3.680411 3.526921 4.380227 0.000000 16 H 2.969575 3.165644 3.160358 4.953437 1.068097 17 C 3.485414 4.102905 4.380240 3.526867 1.344484 18 H 3.613198 4.136611 4.953391 3.160341 2.244628 19 O 4.429940 5.226498 5.038403 3.698721 2.261252 20 O 4.026902 4.648906 3.698888 5.038326 1.406337 21 C 4.763141 5.557029 4.724158 4.723997 2.290212 22 H 5.766862 6.490427 5.665565 5.665390 2.968066 23 H 4.867838 5.779425 4.634828 4.634640 3.027719 16 17 18 19 20 16 H 0.000000 17 C 2.244628 0.000000 18 H 2.898899 1.068098 0.000000 19 O 3.322668 1.406336 2.068716 0.000000 20 O 2.068717 2.261251 3.322668 2.332104 0.000000 21 C 3.261728 2.290211 3.261728 1.457161 1.457161 22 H 3.872533 2.968065 3.872532 2.083549 2.083549 23 H 3.932789 3.027718 3.932789 2.084063 2.084063 21 22 23 21 C 0.000000 22 H 1.098149 0.000000 23 H 1.096970 1.863149 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): 1.7561266 0.8877668 0.8543311 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 369.4351488464 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.562612902239E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 -0.000813907 -0.000001927 0.000177119 2 6 -0.001054749 -0.000003835 0.000326247 3 6 -0.001054696 0.000003851 0.000326232 4 6 -0.000813802 0.000001930 0.000177054 5 1 -0.000045152 -0.000000818 0.000022543 6 1 -0.000069761 0.000004279 -0.000008877 7 1 -0.000045126 0.000000830 0.000022537 8 1 -0.000069752 -0.000004294 -0.000008898 9 6 -0.000965074 0.000000237 0.000276291 10 1 -0.000084219 0.000000265 0.000024895 11 6 -0.000965068 -0.000000208 0.000276292 12 1 -0.000084220 -0.000000261 0.000024897 13 1 -0.000104778 -0.000001703 0.000036528 14 1 -0.000104785 0.000001705 0.000036528 15 6 0.001049057 0.000000647 -0.000286464 16 1 0.000086206 -0.000000064 -0.000022878 17 6 0.001049119 -0.000000692 -0.000286493 18 1 0.000086215 0.000000058 -0.000022881 19 8 0.001534142 -0.000001687 -0.000507673 20 8 0.001533942 0.000001669 -0.000507558 21 6 0.000839058 0.000000015 -0.000086806 22 1 0.000070138 0.000000007 0.000038628 23 1 0.000027211 -0.000000003 -0.000027265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534142 RMS 0.000453941 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.002399620 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.72983 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869922 -0.771250 1.507133 2 6 0 -1.561960 -1.420388 0.346294 3 6 0 -1.562043 1.420393 0.346177 4 6 0 -0.869929 0.771393 1.507047 5 1 0 -1.333369 -1.137958 2.446445 6 1 0 0.180784 -1.139254 1.524383 7 1 0 -1.333317 1.138199 2.446349 8 1 0 0.180775 1.139410 1.524187 9 6 0 -2.140127 -0.730933 -0.648911 10 1 0 -2.635921 -1.223169 -1.482028 11 6 0 -2.140179 0.730823 -0.648966 12 1 0 -2.636022 1.222961 -1.482111 13 1 0 -1.556341 2.509327 0.364022 14 1 0 -1.556180 -2.509320 0.364220 15 6 0 1.016986 0.672236 -1.244426 16 1 0 0.528661 1.449415 -1.790677 17 6 0 1.016963 -0.672241 -1.244417 18 1 0 0.528612 -1.449410 -1.790658 19 8 0 1.863871 -1.166100 -0.236248 20 8 0 1.863911 1.166078 -0.236263 21 6 0 2.468212 -0.000017 0.394918 22 1 0 3.542580 -0.000037 0.167834 23 1 0 2.198610 -0.000006 1.458271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499281 0.000000 3 C 2.574908 2.840781 0.000000 4 C 1.542643 2.574909 1.499280 0.000000 5 H 1.109759 2.131350 3.317918 2.177812 0.000000 6 H 1.113421 2.122283 3.313217 2.180566 1.772811 7 H 2.177811 3.317962 2.131354 1.109758 2.276157 8 H 2.180568 3.313174 2.122280 1.113422 2.886104 9 C 2.502713 1.341662 2.439793 2.918654 3.224555 10 H 3.501152 2.129566 3.388801 4.003945 4.139662 11 C 2.918653 2.439792 1.341663 2.502713 3.704706 12 H 4.003944 3.388801 2.129566 3.501152 4.764913 13 H 3.541195 3.929759 1.089095 2.190453 4.205816 14 H 2.190453 1.089095 3.929759 3.541196 2.503185 15 C 3.635265 3.682448 3.121081 3.337796 4.735345 16 H 4.214610 4.144045 2.989654 3.645648 5.302344 17 C 3.337838 3.121046 3.682442 3.635243 4.400388 18 H 3.645713 2.989631 4.143993 4.214586 4.638643 19 O 3.266329 3.484298 4.331980 3.777117 4.173724 20 O 3.777104 4.331948 3.484405 3.266311 4.767400 21 C 3.602078 4.273418 4.273512 3.602096 4.467179 22 H 4.675324 5.301468 5.301566 4.675343 5.501073 23 H 3.164348 4.170835 4.170947 3.164391 3.840091 6 7 8 9 10 6 H 0.000000 7 H 2.886055 0.000000 8 H 2.278663 1.772811 0.000000 9 C 3.205707 3.704758 3.688783 0.000000 10 H 4.120604 4.764975 4.748988 1.087287 0.000000 11 C 3.688834 3.224586 3.205676 1.461756 2.181247 12 H 4.749048 4.139689 4.120577 2.181247 2.446130 13 H 4.204305 2.503161 2.498045 3.444724 4.301734 14 H 2.498020 4.205867 4.204255 2.128400 2.495728 15 C 3.412774 4.400325 2.929628 3.505836 4.122225 16 H 4.220408 4.638556 3.347454 3.630423 4.153619 17 C 2.929769 4.735321 3.412691 3.213299 3.701830 18 H 3.347637 5.302332 4.220329 2.990311 3.187586 19 O 2.435841 4.767403 3.353702 4.048662 4.669406 20 O 3.353706 4.173661 2.435743 4.449860 5.244895 21 C 2.793901 4.467161 2.793906 4.781277 5.574155 22 H 3.799962 5.501052 3.799969 5.787438 6.510911 23 H 2.318163 3.840094 2.318248 4.878433 5.789143 11 12 13 14 15 11 C 0.000000 12 H 1.087287 0.000000 13 H 2.128400 2.495727 0.000000 14 H 3.444724 4.301734 5.018647 0.000000 15 C 3.213361 3.701927 3.547396 4.396729 0.000000 16 H 2.990415 3.187744 3.180153 4.966057 1.068109 17 C 3.505808 4.122207 4.396743 3.547342 1.344477 18 H 3.630333 4.153514 4.966012 3.180136 2.244607 19 O 4.449839 5.244886 5.056376 3.723111 2.261220 20 O 4.048766 4.669558 3.723276 5.056299 1.406256 21 C 4.781327 5.574238 4.742868 4.742708 2.290290 22 H 5.787492 6.511003 5.686334 5.686160 2.970699 23 H 4.878488 5.789229 4.646913 4.646725 3.025346 16 17 18 19 20 16 H 0.000000 17 C 2.244607 0.000000 18 H 2.898825 1.068110 0.000000 19 O 3.322642 1.406256 2.068665 0.000000 20 O 2.068665 2.261220 3.322642 2.332178 0.000000 21 C 3.261830 2.290290 3.261830 1.457171 1.457171 22 H 3.875614 2.970699 3.875613 2.083518 2.083518 23 H 3.930040 3.025345 3.930039 2.084039 2.084039 21 22 23 21 C 0.000000 22 H 1.098104 0.000000 23 H 1.096998 1.863191 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): 1.7558630 0.8793459 0.8465846 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 368.9026294690 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.565212782373E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-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 -0.000700746 -0.000001646 0.000119479 2 6 -0.000918475 -0.000003024 0.000255411 3 6 -0.000918454 0.000003039 0.000255413 4 6 -0.000700635 0.000001650 0.000119413 5 1 -0.000039188 -0.000000491 0.000016532 6 1 -0.000060425 0.000003298 -0.000009688 7 1 -0.000039164 0.000000501 0.000016526 8 1 -0.000060417 -0.000003311 -0.000009709 9 6 -0.000913519 0.000000572 0.000252095 10 1 -0.000082387 0.000000249 0.000024541 11 6 -0.000913518 -0.000000546 0.000252101 12 1 -0.000082386 -0.000000246 0.000024542 13 1 -0.000087848 -0.000000961 0.000027499 14 1 -0.000087851 0.000000961 0.000027499 15 6 0.000905905 0.000000811 -0.000202915 16 1 0.000073201 -0.000000058 -0.000014763 17 6 0.000905951 -0.000000849 -0.000202936 18 1 0.000073206 0.000000054 -0.000014764 19 8 0.001372899 -0.000001099 -0.000419947 20 8 0.001372734 0.000001083 -0.000419857 21 6 0.000799347 0.000000010 -0.000098934 22 1 0.000066654 0.000000007 0.000025522 23 1 0.000035116 -0.000000004 -0.000023057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372899 RMS 0.000402520 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 = 0.000000058 at pt 45 Maximum DWI gradient std dev = 0.002114125 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 7.98748 # 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 -0.878165 -0.771254 1.508313 2 6 0 -1.572894 -1.420406 0.349116 3 6 0 -1.572977 1.420412 0.348999 4 6 0 -0.878172 0.771396 1.508226 5 1 0 -1.338993 -1.138073 2.448852 6 1 0 0.172777 -1.138768 1.522573 7 1 0 -1.338937 1.138316 2.448755 8 1 0 0.172770 1.138922 1.522374 9 6 0 -2.151383 -0.730934 -0.645841 10 1 0 -2.648232 -1.223151 -1.478361 11 6 0 -2.151434 0.730824 -0.645896 12 1 0 -2.648333 1.222944 -1.478444 13 1 0 -1.568612 2.509333 0.367598 14 1 0 -1.568452 -2.509326 0.367797 15 6 0 1.027678 0.672233 -1.246542 16 1 0 0.538666 1.449383 -1.792243 17 6 0 1.027656 -0.672239 -1.246533 18 1 0 0.538618 -1.449380 -1.792224 19 8 0 1.876228 -1.166130 -0.239881 20 8 0 1.876267 1.166108 -0.239895 21 6 0 2.478111 -0.000017 0.393598 22 1 0 3.553308 -0.000036 0.170680 23 1 0 2.204289 -0.000006 1.455894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499261 0.000000 3 C 2.574911 2.840818 0.000000 4 C 1.542650 2.574912 1.499261 0.000000 5 H 1.109744 2.131504 3.318128 2.177890 0.000000 6 H 1.113441 2.122189 3.312753 2.180235 1.772976 7 H 2.177888 3.318174 2.131508 1.109743 2.276388 8 H 2.180238 3.312709 2.122187 1.113442 2.885913 9 C 2.502616 1.341626 2.439785 2.918573 3.225347 10 H 3.501081 2.129538 3.388782 4.003877 4.140573 11 C 2.918572 2.439784 1.341626 2.502615 3.705441 12 H 4.003877 3.388782 2.129538 3.501080 4.765755 13 H 3.541214 3.929785 1.089089 2.190472 4.205700 14 H 2.190472 1.089089 3.929786 3.541215 2.502754 15 C 3.647618 3.699762 3.141486 3.351245 4.747028 16 H 4.222832 4.156897 3.007456 3.655159 5.311065 17 C 3.351289 3.141451 3.699757 3.647596 4.412924 18 H 3.655225 3.007434 4.156847 4.222808 4.648554 19 O 3.286152 3.508279 4.351321 3.794286 4.191386 20 O 3.794272 4.351288 3.508383 3.286131 4.782939 21 C 3.619666 4.293032 4.293124 3.619683 4.482133 22 H 4.692760 5.322333 5.322430 4.692776 5.515415 23 H 3.177908 4.184448 4.184560 3.177950 3.851754 6 7 8 9 10 6 H 0.000000 7 H 2.885863 0.000000 8 H 2.277690 1.772976 0.000000 9 C 3.204694 3.705494 3.687710 0.000000 10 H 4.119565 4.765818 4.747826 1.087303 0.000000 11 C 3.687762 3.225378 3.204662 1.461758 2.181244 12 H 4.747889 4.140600 4.119537 2.181244 2.446095 13 H 4.204170 2.502730 2.498789 3.444708 4.301696 14 H 2.498763 4.205753 4.204119 2.128368 2.495690 15 C 3.417393 4.412859 2.935227 3.526492 4.142286 16 H 4.221422 4.648464 3.349171 3.647517 4.171005 17 C 2.935373 4.747002 3.417306 3.235825 3.724164 18 H 3.349358 5.311053 4.221340 3.011056 3.210249 19 O 2.451273 4.782941 3.364606 4.071345 4.691250 20 O 3.364614 4.191319 2.451170 4.470517 5.264357 21 C 2.808184 4.482112 2.808187 4.800717 5.592823 22 H 3.814749 5.515391 3.814753 5.808994 6.532567 23 H 2.329864 3.851753 2.329946 4.891158 5.801112 11 12 13 14 15 11 C 0.000000 12 H 1.087303 0.000000 13 H 2.128367 2.495690 0.000000 14 H 3.444708 4.301696 5.018660 0.000000 15 C 3.235887 3.724261 3.566667 4.412289 0.000000 16 H 3.011159 3.210406 3.198286 4.977660 1.068122 17 C 3.526466 4.142269 4.412304 3.566613 1.344471 18 H 3.647429 4.170902 4.977616 3.198268 2.244591 19 O 4.470497 5.264349 5.073952 3.746901 2.261190 20 O 4.071448 4.691401 3.747065 5.073874 1.406184 21 C 4.800767 5.592906 4.761668 4.761508 2.290356 22 H 5.809047 6.532659 5.706994 5.706821 2.973091 23 H 4.891212 5.801197 4.660039 4.659851 3.023157 16 17 18 19 20 16 H 0.000000 17 C 2.244591 0.000000 18 H 2.898763 1.068123 0.000000 19 O 3.322621 1.406184 2.068624 0.000000 20 O 2.068624 2.261190 3.322621 2.332238 0.000000 21 C 3.261917 2.290356 3.261917 1.457181 1.457181 22 H 3.878395 2.973090 3.878395 2.083489 2.083490 23 H 3.927521 3.023157 3.927521 2.084016 2.084016 21 22 23 21 C 0.000000 22 H 1.098063 0.000000 23 H 1.097019 1.863230 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): 1.7560889 0.8710366 0.8388240 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 368.3790757135 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.567517755632E-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=4.01D-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 -0.000596782 -0.000001545 0.000067461 2 6 -0.000804093 -0.000002125 0.000197394 3 6 -0.000804073 0.000002138 0.000197397 4 6 -0.000596672 0.000001550 0.000067393 5 1 -0.000032454 -0.000000220 0.000011406 6 1 -0.000051917 0.000002591 -0.000011764 7 1 -0.000032423 0.000000233 0.000011400 8 1 -0.000051907 -0.000002608 -0.000011790 9 6 -0.000859609 0.000000462 0.000228299 10 1 -0.000079753 0.000000277 0.000023987 11 6 -0.000859633 -0.000000439 0.000228322 12 1 -0.000079761 -0.000000275 0.000023992 13 1 -0.000074549 -0.000000554 0.000020590 14 1 -0.000074550 0.000000555 0.000020588 15 6 0.000779422 0.000000926 -0.000131264 16 1 0.000061714 -0.000000090 -0.000007731 17 6 0.000779470 -0.000000961 -0.000131287 18 1 0.000061723 0.000000085 -0.000007734 19 8 0.001225140 -0.000000685 -0.000341957 20 8 0.001224999 0.000000671 -0.000341882 21 6 0.000760549 0.000000009 -0.000108052 22 1 0.000063575 0.000000005 0.000014162 23 1 0.000041583 -0.000000002 -0.000018930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225140 RMS 0.000357071 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.001815051 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 8.24513 # 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 -0.886025 -0.771257 1.508942 2 6 0 -1.583699 -1.420423 0.351545 3 6 0 -1.583782 1.420429 0.351429 4 6 0 -0.886029 0.771399 1.508854 5 1 0 -1.344141 -1.138160 2.450762 6 1 0 0.165125 -1.138327 1.520145 7 1 0 -1.344080 1.138406 2.450665 8 1 0 0.165120 1.138479 1.519941 9 6 0 -2.163282 -0.730934 -0.642722 10 1 0 -2.661618 -1.223136 -1.474382 11 6 0 -2.163334 0.730824 -0.642776 12 1 0 -2.661721 1.222929 -1.474464 13 1 0 -1.580413 2.509339 0.370591 14 1 0 -1.580252 -2.509332 0.370788 15 6 0 1.038011 0.672231 -1.247978 16 1 0 0.548102 1.449357 -1.792935 17 6 0 1.037990 -0.672237 -1.247970 18 1 0 0.548054 -1.449354 -1.792917 19 8 0 1.888643 -1.166153 -0.243176 20 8 0 1.888681 1.166131 -0.243189 21 6 0 2.488706 -0.000017 0.392009 22 1 0 3.564499 -0.000036 0.172167 23 1 0 2.211746 -0.000007 1.453507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499244 0.000000 3 C 2.574915 2.840851 0.000000 4 C 1.542657 2.574916 1.499244 0.000000 5 H 1.109736 2.131613 3.318284 2.177952 0.000000 6 H 1.113455 2.122166 3.312371 2.179933 1.773113 7 H 2.177951 3.318332 2.131617 1.109735 2.276566 8 H 2.179935 3.312324 2.122163 1.113456 2.885720 9 C 2.502532 1.341595 2.439778 2.918503 3.225906 10 H 3.501021 2.129517 3.388768 4.003821 4.141223 11 C 2.918502 2.439777 1.341595 2.502532 3.705963 12 H 4.003821 3.388768 2.129517 3.501021 4.766357 13 H 3.541233 3.929809 1.089084 2.190490 4.205614 14 H 2.190490 1.089085 3.929810 3.541234 2.502429 15 C 3.658713 3.716320 3.160965 3.363316 4.757399 16 H 4.229685 4.168813 3.023914 3.663082 5.318345 17 C 3.363361 3.160931 3.716317 3.658690 4.424054 18 H 3.663150 3.023893 4.168764 4.229661 4.656829 19 O 3.305245 3.532068 4.370549 3.810843 4.208204 20 O 3.810830 4.370514 3.532171 3.305221 4.797736 21 C 3.637466 4.313197 4.313290 3.637480 4.497171 22 H 4.710511 5.343559 5.343655 4.710525 5.530106 23 H 3.192818 4.199679 4.199791 3.192858 3.864485 6 7 8 9 10 6 H 0.000000 7 H 2.885668 0.000000 8 H 2.276806 1.773113 0.000000 9 C 3.203972 3.706018 3.686905 0.000000 10 H 4.118842 4.766423 4.746962 1.087318 0.000000 11 C 3.686960 3.225939 3.203939 1.461758 2.181242 12 H 4.747027 4.141251 4.118813 2.181242 2.446064 13 H 4.204028 2.502403 2.499430 3.444693 4.301662 14 H 2.499403 4.205669 4.203974 2.128339 2.495658 15 C 3.420900 4.423985 2.939508 3.547321 4.163043 16 H 4.221289 4.656735 3.349398 3.664459 4.188794 17 C 2.939659 4.757372 3.420807 3.258514 3.747246 18 H 3.349590 5.318333 4.221202 3.031571 3.233363 19 O 2.465885 4.797736 3.374973 4.094771 4.714233 20 O 3.374985 4.208130 2.465777 4.491868 5.284851 21 C 2.822671 4.497146 2.822668 4.821400 5.612956 22 H 3.829948 5.530077 3.829946 5.831443 6.555276 23 H 2.342835 3.864480 2.342913 4.906047 5.815347 11 12 13 14 15 11 C 0.000000 12 H 1.087318 0.000000 13 H 2.128338 2.495657 0.000000 14 H 3.444693 4.301662 5.018671 0.000000 15 C 3.258575 3.747344 3.584813 4.426968 0.000000 16 H 3.031672 3.233521 3.214806 4.988267 1.068136 17 C 3.547296 4.163029 4.426985 3.584758 1.344467 18 H 3.664373 4.188695 4.988226 3.214788 2.244580 19 O 4.491850 5.284846 5.091199 3.770188 2.261162 20 O 4.094873 4.714384 3.770351 5.091119 1.406121 21 C 4.821450 5.613040 4.780697 4.780537 2.290412 22 H 5.831497 6.555368 5.727692 5.727520 2.975214 23 H 4.906103 5.815434 4.674398 4.674211 3.021188 16 17 18 19 20 16 H 0.000000 17 C 2.244580 0.000000 18 H 2.898712 1.068137 0.000000 19 O 3.322604 1.406121 2.068593 0.000000 20 O 2.068594 2.261162 3.322604 2.332284 0.000000 21 C 3.261995 2.290412 3.261994 1.457192 1.457192 22 H 3.880853 2.975213 3.880853 2.083467 2.083467 23 H 3.925271 3.021188 3.925270 2.083993 2.083993 21 22 23 21 C 0.000000 22 H 1.098026 0.000000 23 H 1.097035 1.863269 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): 1.7568349 0.8628683 0.8310759 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 367.8669606464 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.569564859523E-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=3.99D-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 -0.000502629 -0.000001599 0.000021261 2 6 -0.000707453 -0.000001058 0.000149787 3 6 -0.000707450 0.000001071 0.000149804 4 6 -0.000502507 0.000001604 0.000021184 5 1 -0.000025491 0.000000008 0.000006984 6 1 -0.000044309 0.000002110 -0.000014523 7 1 -0.000025452 0.000000006 0.000006978 8 1 -0.000044299 -0.000002129 -0.000014556 9 6 -0.000805309 0.000000024 0.000205789 10 1 -0.000076567 0.000000344 0.000023377 11 6 -0.000805344 0.000000000 0.000205818 12 1 -0.000076577 -0.000000342 0.000023386 13 1 -0.000064008 -0.000000373 0.000015291 14 1 -0.000064004 0.000000373 0.000015285 15 6 0.000667969 0.000001011 -0.000070002 16 1 0.000051614 -0.000000165 -0.000001637 17 6 0.000668022 -0.000001044 -0.000070024 18 1 0.000051623 0.000000160 -0.000001641 19 8 0.001091485 -0.000000358 -0.000273948 20 8 0.001091351 0.000000346 -0.000273878 21 6 0.000722175 0.000000009 -0.000114192 22 1 0.000060587 0.000000004 0.000004651 23 1 0.000046573 -0.000000001 -0.000015196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091485 RMS 0.000317181 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.001615056 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 8.50277 # 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 -0.893412 -0.771260 1.508958 2 6 0 -1.594394 -1.420437 0.353587 3 6 0 -1.594477 1.420443 0.353471 4 6 0 -0.893415 0.771403 1.508869 5 1 0 -1.348604 -1.138228 2.452166 6 1 0 0.157920 -1.137924 1.516902 7 1 0 -1.348536 1.138476 2.452069 8 1 0 0.157919 1.138073 1.516691 9 6 0 -2.175785 -0.730934 -0.639578 10 1 0 -2.676050 -1.223122 -1.470109 11 6 0 -2.175837 0.730824 -0.639632 12 1 0 -2.676155 1.222915 -1.470189 13 1 0 -1.591856 2.509345 0.373059 14 1 0 -1.591694 -2.509337 0.373256 15 6 0 1.047927 0.672229 -1.248689 16 1 0 0.556886 1.449335 -1.792684 17 6 0 1.047906 -0.672235 -1.248681 18 1 0 0.556840 -1.449333 -1.792667 19 8 0 1.901070 -1.166170 -0.246103 20 8 0 1.901106 1.166148 -0.246115 21 6 0 2.499990 -0.000017 0.390156 22 1 0 3.576146 -0.000035 0.172248 23 1 0 2.221022 -0.000007 1.451139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499229 0.000000 3 C 2.574919 2.840881 0.000000 4 C 1.542663 2.574919 1.499229 0.000000 5 H 1.109733 2.131687 3.318399 2.178003 0.000000 6 H 1.113466 2.122197 3.312056 2.179656 1.773228 7 H 2.178001 3.318450 2.131691 1.109732 2.276704 8 H 2.179658 3.312006 2.122194 1.113467 2.885527 9 C 2.502461 1.341569 2.439772 2.918443 3.226298 10 H 3.500973 2.129502 3.388758 4.003776 4.141685 11 C 2.918443 2.439772 1.341569 2.502461 3.706331 12 H 4.003776 3.388757 2.129502 3.500973 4.766787 13 H 3.541251 3.929831 1.089081 2.190508 4.205549 14 H 2.190508 1.089081 3.929831 3.541252 2.502180 15 C 3.668388 3.732077 3.179471 3.373835 4.766281 16 H 4.235003 4.179722 3.038943 3.669226 5.324014 17 C 3.373884 3.179436 3.732075 3.668364 4.433585 18 H 3.669297 3.038922 4.179676 4.234978 4.663273 19 O 3.323450 3.555636 4.389636 3.826651 4.223958 20 O 3.826639 4.389600 3.555737 3.323422 4.811599 21 C 3.655368 4.333926 4.334018 3.655380 4.512104 22 H 4.728481 5.365157 5.365253 4.728492 5.544968 23 H 3.209030 4.216591 4.216703 3.209068 3.878122 6 7 8 9 10 6 H 0.000000 7 H 2.885472 0.000000 8 H 2.275997 1.773228 0.000000 9 C 3.203471 3.706389 3.686306 0.000000 10 H 4.118358 4.766856 4.746324 1.087334 0.000000 11 C 3.686365 3.226333 3.203435 1.461758 2.181240 12 H 4.746394 4.141716 4.118328 2.181240 2.446037 13 H 4.203887 2.502153 2.499999 3.444679 4.301633 14 H 2.499970 4.205607 4.203830 2.128312 2.495630 15 C 3.423048 4.433512 2.942185 3.568220 4.184421 16 H 4.219768 4.663174 3.347839 3.681129 4.206893 17 C 2.942344 4.766252 3.422948 3.281255 3.770988 18 H 3.348038 5.324002 4.219675 3.051712 3.256807 19 O 2.479426 4.811597 3.384606 4.118859 4.738297 20 O 3.384623 4.223877 2.479310 4.513842 5.306329 21 C 2.837196 4.512073 2.837187 4.843290 5.634533 22 H 3.845406 5.544932 3.845399 5.854740 6.578999 23 H 2.357025 3.878111 2.357099 4.923135 5.831896 11 12 13 14 15 11 C 0.000000 12 H 1.087334 0.000000 13 H 2.128312 2.495630 0.000000 14 H 3.444679 4.301633 5.018682 0.000000 15 C 3.281316 3.771088 3.601877 4.440795 0.000000 16 H 3.051813 3.256965 3.229730 4.997877 1.068152 17 C 3.568198 4.184410 4.440815 3.601820 1.344464 18 H 3.681046 4.206799 4.997839 3.229710 2.244572 19 O 4.513826 5.306326 5.108160 3.793033 2.261137 20 O 4.118959 4.738448 3.793196 5.108078 1.406067 21 C 4.843341 5.634618 4.800041 4.799880 2.290462 22 H 5.854794 6.579093 5.748526 5.748353 2.977061 23 H 4.923191 5.831983 4.690111 4.689922 3.019457 16 17 18 19 20 16 H 0.000000 17 C 2.244572 0.000000 18 H 2.898668 1.068152 0.000000 19 O 3.322591 1.406066 2.068574 0.000000 20 O 2.068574 2.261137 3.322592 2.332318 0.000000 21 C 3.262065 2.290461 3.262065 1.457204 1.457204 22 H 3.882984 2.977060 3.882984 2.083451 2.083451 23 H 3.923306 3.019456 3.923305 2.083971 2.083971 21 22 23 21 C 0.000000 22 H 1.097996 0.000000 23 H 1.097044 1.863309 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): 1.7581300 0.8548728 0.8233701 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 367.3689270316 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.571387911119E-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=3.98D-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 -0.000418501 -0.000001795 -0.000019117 2 6 -0.000625032 0.000000200 0.000110552 3 6 -0.000625053 -0.000000188 0.000110584 4 6 -0.000418364 0.000001803 -0.000019202 5 1 -0.000018705 0.000000213 0.000003097 6 1 -0.000037662 0.000001812 -0.000017496 7 1 -0.000018663 -0.000000200 0.000003088 8 1 -0.000037654 -0.000001832 -0.000017532 9 6 -0.000752214 -0.000000672 0.000185251 10 1 -0.000073055 0.000000456 0.000022840 11 6 -0.000752262 0.000000695 0.000185289 12 1 -0.000073065 -0.000000455 0.000022850 13 1 -0.000055506 -0.000000335 0.000011187 14 1 -0.000055499 0.000000335 0.000011180 15 6 0.000570205 0.000001059 -0.000017935 16 1 0.000042798 -0.000000285 0.000003631 17 6 0.000570250 -0.000001092 -0.000017954 18 1 0.000042805 0.000000281 0.000003628 19 8 0.000971910 -0.000000020 -0.000215679 20 8 0.000971788 0.000000009 -0.000215619 21 6 0.000683909 0.000000007 -0.000117523 22 1 0.000057425 0.000000004 -0.000003021 23 1 0.000050145 -0.000000002 -0.000012097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971910 RMS 0.000282421 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 = 0.000000038 at pt 45 Maximum DWI gradient std dev = 0.001687811 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 8.76041 # 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 -0.900247 -0.771263 1.508308 2 6 0 -1.604978 -1.420450 0.355242 3 6 0 -1.605062 1.420457 0.355127 4 6 0 -0.900247 0.771405 1.508217 5 1 0 -1.352210 -1.138279 2.453049 6 1 0 0.151248 -1.137555 1.512687 7 1 0 -1.352133 1.138531 2.452952 8 1 0 0.151250 1.137699 1.512469 9 6 0 -2.188846 -0.730933 -0.636429 10 1 0 -2.691488 -1.223109 -1.465551 11 6 0 -2.188899 0.730824 -0.636482 12 1 0 -2.691596 1.222903 -1.465629 13 1 0 -1.603008 2.509350 0.375045 14 1 0 -1.602844 -2.509342 0.375239 15 6 0 1.057365 0.672227 -1.248633 16 1 0 0.564938 1.449316 -1.791433 17 6 0 1.057345 -0.672234 -1.248625 18 1 0 0.564894 -1.449314 -1.791416 19 8 0 1.913464 -1.166181 -0.248640 20 8 0 1.913498 1.166160 -0.248652 21 6 0 2.511929 -0.000017 0.388056 22 1 0 3.588217 -0.000034 0.170928 23 1 0 2.232090 -0.000007 1.448815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499217 0.000000 3 C 2.574923 2.840907 0.000000 4 C 1.542669 2.574923 1.499216 0.000000 5 H 1.109733 2.131738 3.318485 2.178044 0.000000 6 H 1.113477 2.122272 3.311796 2.179402 1.773321 7 H 2.178042 3.318539 2.131742 1.109732 2.276811 8 H 2.179404 3.311743 2.122269 1.113479 2.885336 9 C 2.502401 1.341547 2.439767 2.918393 3.226572 10 H 3.500935 2.129492 3.388750 4.003740 4.142015 11 C 2.918393 2.439767 1.341547 2.502401 3.706589 12 H 4.003739 3.388750 2.129492 3.500935 4.767093 13 H 3.541268 3.929850 1.089077 2.190526 4.205496 14 H 2.190526 1.089077 3.929851 3.541269 2.501984 15 C 3.676497 3.746970 3.196938 3.382648 4.773514 16 H 4.238635 4.189547 3.052450 3.673421 5.327920 17 C 3.382700 3.196902 3.746970 3.676472 4.441345 18 H 3.673496 3.052429 4.189503 4.238610 4.667710 19 O 3.340628 3.578933 4.408543 3.841583 4.238459 20 O 3.841572 4.408504 3.579033 3.340596 4.824363 21 C 3.673246 4.355185 4.355278 3.673255 4.526744 22 H 4.746545 5.387098 5.387194 4.746553 5.559811 23 H 3.226440 4.235169 4.235281 3.226475 3.892475 6 7 8 9 10 6 H 0.000000 7 H 2.885277 0.000000 8 H 2.275254 1.773321 0.000000 9 C 3.203137 3.706651 3.685865 0.000000 10 H 4.118055 4.767167 4.745859 1.087350 0.000000 11 C 3.685928 3.226609 3.203099 1.461757 2.181240 12 H 4.745934 4.142047 4.118022 2.181239 2.446012 13 H 4.203755 2.501955 2.500516 3.444665 4.301608 14 H 2.500485 4.205559 4.203694 2.128288 2.495606 15 C 3.423631 4.441267 2.943025 3.589086 4.206335 16 H 4.216663 4.667607 3.344251 3.697411 4.225206 17 C 2.943192 4.773482 3.423523 3.303935 3.795296 18 H 3.344458 5.327907 4.216563 3.071343 3.280455 19 O 2.491686 4.824357 3.393342 4.143521 4.763370 20 O 3.393367 4.238369 2.491561 4.536359 5.328728 21 C 2.851597 4.526706 2.851580 4.866323 5.657506 22 H 3.860962 5.559768 3.860947 5.878817 6.603686 23 H 2.372340 3.892457 2.372409 4.942386 5.850738 11 12 13 14 15 11 C 0.000000 12 H 1.087350 0.000000 13 H 2.128288 2.495606 0.000000 14 H 3.444665 4.301608 5.018692 0.000000 15 C 3.303997 3.795398 3.617863 4.453768 0.000000 16 H 3.071443 3.280614 3.243037 5.006468 1.068168 17 C 3.589066 4.206328 4.453791 3.617804 1.344461 18 H 3.697331 4.225117 5.006433 3.243015 2.244566 19 O 4.536346 5.328730 5.124850 3.815459 2.261114 20 O 4.143621 4.763522 3.815622 5.124764 1.406021 21 C 4.866374 5.657593 4.819730 4.819568 2.290506 22 H 5.878872 6.603782 5.769530 5.769357 2.978640 23 H 4.942442 5.850828 4.707211 4.707021 3.017964 16 17 18 19 20 16 H 0.000000 17 C 2.244566 0.000000 18 H 2.898630 1.068169 0.000000 19 O 3.322583 1.406020 2.068565 0.000000 20 O 2.068566 2.261114 3.322583 2.332341 0.000000 21 C 3.262133 2.290506 3.262133 1.457218 1.457218 22 H 3.884802 2.978639 3.884802 2.083443 2.083443 23 H 3.921625 3.017963 3.921624 2.083948 2.083949 21 22 23 21 C 0.000000 22 H 1.097970 0.000000 23 H 1.097051 1.863351 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): 1.7599993 0.8470832 0.8157389 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 366.8876894066 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.573017562656E-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 -0.000344290 -0.000002121 -0.000053812 2 6 -0.000554156 0.000001666 0.000078129 3 6 -0.000554194 -0.000001655 0.000078174 4 6 -0.000344147 0.000002134 -0.000053904 5 1 -0.000012365 0.000000416 -0.000000384 6 1 -0.000031998 0.000001649 -0.000020362 7 1 -0.000012319 -0.000000403 -0.000000395 8 1 -0.000031993 -0.000001669 -0.000020400 9 6 -0.000701378 -0.000001567 0.000167097 10 1 -0.000069358 0.000000612 0.000022451 11 6 -0.000701438 0.000001591 0.000167144 12 1 -0.000069371 -0.000000611 0.000022464 13 1 -0.000048514 -0.000000388 0.000007974 14 1 -0.000048504 0.000000388 0.000007965 15 6 0.000485016 0.000001082 0.000025874 16 1 0.000035195 -0.000000455 0.000008151 17 6 0.000485057 -0.000001115 0.000025858 18 1 0.000035202 0.000000451 0.000008148 19 8 0.000865820 0.000000421 -0.000166549 20 8 0.000865709 -0.000000433 -0.000166496 21 6 0.000645678 0.000000006 -0.000118386 22 1 0.000053921 0.000000004 -0.000008951 23 1 0.000052426 -0.000000002 -0.000009791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865820 RMS 0.000252336 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.002205786 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.01803 # 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 -0.906461 -0.771266 1.506955 2 6 0 -1.615434 -1.420462 0.356512 3 6 0 -1.615518 1.420468 0.356397 4 6 0 -0.906457 0.771408 1.506862 5 1 0 -1.354828 -1.138319 2.453396 6 1 0 0.145178 -1.137214 1.507394 7 1 0 -1.354740 1.138575 2.453299 8 1 0 0.145184 1.137355 1.507166 9 6 0 -2.202413 -0.730933 -0.633288 10 1 0 -2.707883 -1.223098 -1.460716 11 6 0 -2.202468 0.730824 -0.633340 12 1 0 -2.707995 1.222892 -1.460791 13 1 0 -1.613900 2.509355 0.376576 14 1 0 -1.613733 -2.509346 0.376769 15 6 0 1.066273 0.672225 -1.247786 16 1 0 0.572194 1.449298 -1.789142 17 6 0 1.066254 -0.672233 -1.247778 18 1 0 0.572151 -1.449297 -1.789125 19 8 0 1.925778 -1.166189 -0.250778 20 8 0 1.925811 1.166166 -0.250789 21 6 0 2.524464 -0.000017 0.385734 22 1 0 3.600660 -0.000033 0.168256 23 1 0 2.244863 -0.000008 1.446559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499206 0.000000 3 C 2.574926 2.840930 0.000000 4 C 1.542674 2.574927 1.499205 0.000000 5 H 1.109735 2.131770 3.318547 2.178077 0.000000 6 H 1.113491 2.122383 3.311583 2.179169 1.773397 7 H 2.178076 3.318606 2.131775 1.109734 2.276894 8 H 2.179171 3.311526 2.122379 1.113492 2.885147 9 C 2.502351 1.341528 2.439764 2.918351 3.226761 10 H 3.500906 2.129487 3.388746 4.003712 4.142248 11 C 2.918351 2.439764 1.341529 2.502350 3.706768 12 H 4.003712 3.388746 2.129487 3.500906 4.767310 13 H 3.541285 3.929868 1.089074 2.190543 4.205451 14 H 2.190543 1.089075 3.929868 3.541285 2.501825 15 C 3.682926 3.760938 3.213297 3.389630 4.778969 16 H 4.240468 4.198221 3.064352 3.675539 5.329944 17 C 3.389685 3.213260 3.760941 3.682898 4.447198 18 H 3.675617 3.064330 4.198180 4.240442 4.670005 19 O 3.356660 3.601894 4.427216 3.855534 4.251554 20 O 3.855524 4.427174 3.601994 3.356623 4.835893 21 C 3.690962 4.376902 4.376995 3.690968 4.540910 22 H 4.764562 5.409315 5.409412 4.764567 5.574443 23 H 3.244892 4.255324 4.255438 3.244925 3.907332 6 7 8 9 10 6 H 0.000000 7 H 2.885083 0.000000 8 H 2.274569 1.773397 0.000000 9 C 3.202931 3.706835 3.685547 0.000000 10 H 4.117889 4.767390 4.745529 1.087365 0.000000 11 C 3.685614 3.226801 3.202890 1.461757 2.181239 12 H 4.745610 4.142283 4.117853 2.181239 2.445989 13 H 4.203637 2.501795 2.500998 3.444653 4.301586 14 H 2.500965 4.205518 4.203572 2.128266 2.495586 15 C 3.422499 4.447113 2.941855 3.609816 4.228693 16 H 4.211832 4.669895 3.338457 3.713199 4.243638 17 C 2.942034 4.778934 3.422382 3.326444 3.820066 18 H 3.338673 5.329930 4.211723 3.090342 3.304185 19 O 2.502508 4.835883 3.401058 4.168660 4.789364 20 O 3.401091 4.251454 2.502373 4.559334 5.351974 21 C 2.865718 4.540863 2.865693 4.890400 5.681792 22 H 3.876445 5.574391 3.876422 5.903588 6.629265 23 H 2.388643 3.907305 2.388707 4.963696 5.871788 11 12 13 14 15 11 C 0.000000 12 H 1.087365 0.000000 13 H 2.128265 2.495586 0.000000 14 H 3.444653 4.301586 5.018701 0.000000 15 C 3.326507 3.820170 3.632757 4.465871 0.000000 16 H 3.090442 3.304347 3.254698 5.014011 1.068187 17 C 3.609799 4.228691 4.465899 3.632694 1.344458 18 H 3.713123 4.243554 5.013981 3.254672 2.244562 19 O 4.559324 5.351980 5.141256 3.837451 2.261092 20 O 4.168760 4.789518 3.837616 5.141167 1.405983 21 C 4.890453 5.681882 4.839740 4.839575 2.290549 22 H 5.903644 6.629364 5.790687 5.790512 2.979970 23 H 4.963754 5.871879 4.725655 4.725462 3.016698 16 17 18 19 20 16 H 0.000000 17 C 2.244563 0.000000 18 H 2.898595 1.068187 0.000000 19 O 3.322578 1.405982 2.068568 0.000000 20 O 2.068568 2.261092 3.322578 2.332355 0.000000 21 C 3.262201 2.290549 3.262201 1.457233 1.457233 22 H 3.886332 2.979970 3.886332 2.083444 2.083444 23 H 3.920213 3.016697 3.920212 2.083926 2.083926 21 22 23 21 C 0.000000 22 H 1.097950 0.000000 23 H 1.097054 1.863396 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): 1.7624599 0.8395320 0.8082157 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 366.4258460121 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.574481227391E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000279663 -0.000002568 -0.000083052 2 6 -0.000492797 0.000003340 0.000051325 3 6 -0.000492851 -0.000003328 0.000051383 4 6 -0.000279515 0.000002586 -0.000083149 5 1 -0.000006631 0.000000629 -0.000003550 6 1 -0.000027311 0.000001587 -0.000022903 7 1 -0.000006581 -0.000000615 -0.000003564 8 1 -0.000027309 -0.000001608 -0.000022945 9 6 -0.000653372 -0.000002633 0.000151515 10 1 -0.000065577 0.000000810 0.000022258 11 6 -0.000653445 0.000002657 0.000151568 12 1 -0.000065591 -0.000000809 0.000022273 13 1 -0.000042655 -0.000000501 0.000005433 14 1 -0.000042641 0.000000501 0.000005422 15 6 0.000411447 0.000001085 0.000062139 16 1 0.000028743 -0.000000673 0.000011978 17 6 0.000411485 -0.000001119 0.000062127 18 1 0.000028749 0.000000668 0.000011976 19 8 0.000772237 0.000001019 -0.000125727 20 8 0.000772137 -0.000001033 -0.000125681 21 6 0.000607547 0.000000005 -0.000117192 22 1 0.000050011 0.000000003 -0.000013314 23 1 0.000053588 -0.000000002 -0.000008320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772237 RMS 0.000226437 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 = 0.000000028 at pt 37 Maximum DWI gradient std dev = 0.003037513 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.27565 # 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 -0.912001 -0.771268 1.504880 2 6 0 -1.625733 -1.420471 0.357399 3 6 0 -1.625819 1.420478 0.357286 4 6 0 -0.911995 0.771411 1.504785 5 1 0 -1.356369 -1.138348 2.453199 6 1 0 0.139758 -1.136900 1.500964 7 1 0 -1.356269 1.138609 2.453101 8 1 0 0.139768 1.137036 1.500725 9 6 0 -2.216427 -0.730932 -0.630161 10 1 0 -2.725168 -1.223087 -1.455608 11 6 0 -2.216484 0.730824 -0.630211 12 1 0 -2.725284 1.222882 -1.455680 13 1 0 -1.624535 2.509359 0.377676 14 1 0 -1.624365 -2.509350 0.377866 15 6 0 1.074609 0.672223 -1.246142 16 1 0 0.578609 1.449280 -1.785801 17 6 0 1.074591 -0.672232 -1.246135 18 1 0 0.578568 -1.449281 -1.785785 19 8 0 1.937968 -1.166192 -0.252515 20 8 0 1.937999 1.166170 -0.252526 21 6 0 2.537510 -0.000017 0.383221 22 1 0 3.613404 -0.000032 0.164329 23 1 0 2.259194 -0.000008 1.444387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499196 0.000000 3 C 2.574929 2.840950 0.000000 4 C 1.542679 2.574930 1.499196 0.000000 5 H 1.109739 2.131790 3.318591 2.178104 0.000000 6 H 1.113508 2.122524 3.311412 2.178956 1.773458 7 H 2.178103 3.318655 2.131795 1.109738 2.276957 8 H 2.178959 3.311349 2.122520 1.113510 2.884962 9 C 2.502309 1.341514 2.439762 2.918317 3.226886 10 H 3.500886 2.129487 3.388745 4.003692 4.142410 11 C 2.918317 2.439761 1.341514 2.502309 3.706889 12 H 4.003691 3.388744 2.129487 3.500886 4.767460 13 H 3.541300 3.929883 1.089072 2.190560 4.205410 14 H 2.190560 1.089072 3.929883 3.541301 2.501695 15 C 3.687602 3.773932 3.228495 3.394707 4.782568 16 H 4.240440 4.205699 3.074598 3.675508 5.330017 17 C 3.394766 3.228457 3.773938 3.687572 4.451057 18 H 3.675591 3.074575 4.205662 4.240412 4.670080 19 O 3.371458 3.624448 4.445594 3.868423 4.263136 20 O 3.868416 4.445549 3.624547 3.371415 4.846093 21 C 3.708379 4.398971 4.399067 3.708381 4.554438 22 H 4.782381 5.431710 5.431808 4.782382 5.588679 23 H 3.264197 4.276905 4.277020 3.264226 3.922476 6 7 8 9 10 6 H 0.000000 7 H 2.884893 0.000000 8 H 2.273937 1.773458 0.000000 9 C 3.202828 3.706961 3.685328 0.000000 10 H 4.117832 4.767547 4.745308 1.087381 0.000000 11 C 3.685401 3.226930 3.202784 1.461757 2.181240 12 H 4.745396 4.142448 4.117794 2.181240 2.445969 13 H 4.203536 2.501662 2.501455 3.444642 4.301566 14 H 2.501419 4.205483 4.203464 2.128245 2.495570 15 C 3.419571 4.450965 2.938581 3.630317 4.251398 16 H 4.205204 4.669964 3.330365 3.728412 4.262102 17 C 2.938772 4.782528 3.419442 3.348682 3.845190 18 H 3.330593 5.330002 4.205083 3.108615 3.327890 19 O 2.511794 4.846078 3.407673 4.194171 4.816172 20 O 3.407716 4.263025 2.511647 4.582670 5.375973 21 C 2.879422 4.554382 2.879387 4.915394 5.707274 22 H 3.891693 5.588616 3.891660 5.928942 6.655640 23 H 2.405771 3.922440 2.405828 4.986901 5.894892 11 12 13 14 15 11 C 0.000000 12 H 1.087381 0.000000 13 H 2.128245 2.495569 0.000000 14 H 3.444642 4.301566 5.018709 0.000000 15 C 3.348746 3.845299 3.646538 4.477083 0.000000 16 H 3.108715 3.328054 3.264696 5.020488 1.068207 17 C 3.630304 4.251402 4.477116 3.646470 1.344454 18 H 3.728340 4.262025 5.020463 3.264666 2.244560 19 O 4.582663 5.375984 5.157349 3.858973 2.261073 20 O 4.194271 4.816327 3.859141 5.157255 1.405951 21 C 4.915449 5.707367 4.860002 4.859834 2.290591 22 H 5.929000 6.655743 5.811933 5.811755 2.981079 23 H 4.986960 5.894987 4.745329 4.745134 3.015639 16 17 18 19 20 16 H 0.000000 17 C 2.244560 0.000000 18 H 2.898561 1.068207 0.000000 19 O 3.322577 1.405951 2.068580 0.000000 20 O 2.068581 2.261073 3.322577 2.332362 0.000000 21 C 3.262271 2.290591 3.262270 1.457249 1.457250 22 H 3.887607 2.981079 3.887608 2.083452 2.083452 23 H 3.919045 3.015638 3.919044 2.083902 2.083902 21 22 23 21 C 0.000000 22 H 1.097935 0.000000 23 H 1.097056 1.863446 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): 1.7655176 0.8322475 0.8008328 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 365.9856279797 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.575802956573E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000224127 -0.000003113 -0.000107110 2 6 -0.000439450 0.000005205 0.000029253 3 6 -0.000439519 -0.000005192 0.000029324 4 6 -0.000223977 0.000003137 -0.000107211 5 1 -0.000001591 0.000000854 -0.000006448 6 1 -0.000023554 0.000001595 -0.000024994 7 1 -0.000001536 -0.000000841 -0.000006466 8 1 -0.000023556 -0.000001618 -0.000025038 9 6 -0.000608383 -0.000003848 0.000138484 10 1 -0.000061766 0.000001045 0.000022268 11 6 -0.000608470 0.000003873 0.000138547 12 1 -0.000061781 -0.000001045 0.000022286 13 1 -0.000037671 -0.000000653 0.000003413 14 1 -0.000037655 0.000000652 0.000003399 15 6 0.000348607 0.000001068 0.000091425 16 1 0.000023375 -0.000000930 0.000015144 17 6 0.000348641 -0.000001104 0.000091414 18 1 0.000023381 0.000000925 0.000015142 19 8 0.000689941 0.000001781 -0.000092270 20 8 0.000689848 -0.000001796 -0.000092230 21 6 0.000569694 0.000000003 -0.000114379 22 1 0.000045732 0.000000003 -0.000016326 23 1 0.000053817 -0.000000002 -0.000007627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689941 RMS 0.000204209 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.004184158 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 9.53328 # 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 -0.916841 -0.771271 1.502085 2 6 0 -1.635844 -1.420480 0.357915 3 6 0 -1.635932 1.420487 0.357803 4 6 0 -0.916830 0.771413 1.501988 5 1 0 -1.356798 -1.138369 2.452458 6 1 0 0.135013 -1.136612 1.493390 7 1 0 -1.356683 1.138635 2.452359 8 1 0 0.135029 1.136742 1.493138 9 6 0 -2.230822 -0.730932 -0.627048 10 1 0 -2.743261 -1.223077 -1.450231 11 6 0 -2.230881 0.730825 -0.627097 12 1 0 -2.743383 1.222872 -1.450299 13 1 0 -1.634903 2.509363 0.378365 14 1 0 -1.634727 -2.509354 0.378551 15 6 0 1.082355 0.672221 -1.243723 16 1 0 0.584175 1.449262 -1.781436 17 6 0 1.082338 -0.672230 -1.243716 18 1 0 0.584136 -1.449264 -1.781421 19 8 0 1.949990 -1.166193 -0.253864 20 8 0 1.950020 1.166170 -0.253873 21 6 0 2.550969 -0.000016 0.380554 22 1 0 3.626361 -0.000031 0.159274 23 1 0 2.274896 -0.000009 1.442307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499188 0.000000 3 C 2.574932 2.840967 0.000000 4 C 1.542684 2.574933 1.499187 0.000000 5 H 1.109744 2.131798 3.318620 2.178126 0.000000 6 H 1.113529 2.122692 3.311278 2.178763 1.773503 7 H 2.178124 3.318689 2.131803 1.109743 2.277004 8 H 2.178766 3.311209 2.122687 1.113531 2.884782 9 C 2.502276 1.341502 2.439761 2.918289 3.226961 10 H 3.500873 2.129491 3.388745 4.003678 4.142515 11 C 2.918289 2.439760 1.341502 2.502275 3.706962 12 H 4.003678 3.388745 2.129491 3.500872 4.767556 13 H 3.541315 3.929896 1.089070 2.190576 4.205371 14 H 2.190576 1.089070 3.929896 3.541316 2.501586 15 C 3.690517 3.785927 3.242511 3.397868 4.784292 16 H 4.238552 4.211974 3.083189 3.673332 5.328139 17 C 3.397933 3.242470 3.785937 3.690483 4.452905 18 H 3.673420 3.083164 4.211942 4.238523 4.667934 19 O 3.384972 3.646525 4.463618 3.880205 4.273148 20 O 3.880200 4.463570 3.646625 3.384924 4.854911 21 C 3.725369 4.421271 4.421368 3.725366 4.567195 22 H 4.799858 5.454167 5.454266 4.799854 5.602355 23 H 3.284144 4.299713 4.299830 3.284170 3.937698 6 7 8 9 10 6 H 0.000000 7 H 2.884706 0.000000 8 H 2.273354 1.773503 0.000000 9 C 3.202813 3.707041 3.685193 0.000000 10 H 4.117869 4.767651 4.745179 1.087396 0.000000 11 C 3.685274 3.227009 3.202764 1.461757 2.181241 12 H 4.745275 4.142557 4.117827 2.181241 2.445949 13 H 4.203452 2.501550 2.501892 3.444632 4.301549 14 H 2.501853 4.205451 4.203374 2.128225 2.495556 15 C 3.414838 4.452806 2.933192 3.650516 4.274358 16 H 4.196782 4.667810 3.319976 3.743003 4.280529 17 C 2.933398 4.784248 3.414696 3.370572 3.870566 18 H 3.320218 5.328123 4.196649 3.126111 3.351480 19 O 2.519506 4.854891 3.413153 4.219942 4.843670 20 O 3.413206 4.273024 2.519347 4.606267 5.400616 21 C 2.892593 4.567128 2.892548 4.941156 5.733805 22 H 3.906558 5.602280 3.906514 5.954756 6.682697 23 H 2.423546 3.937650 2.423596 5.011784 5.919845 11 12 13 14 15 11 C 0.000000 12 H 1.087396 0.000000 13 H 2.128225 2.495556 0.000000 14 H 3.444631 4.301549 5.018716 0.000000 15 C 3.370638 3.870680 3.659201 4.487396 0.000000 16 H 3.126211 3.351649 3.273051 5.025904 1.068228 17 C 3.650507 4.274369 4.487435 3.659127 1.344451 18 H 3.742936 4.280460 5.025886 3.273014 2.244557 19 O 4.606264 5.400633 5.173092 3.879978 2.261056 20 O 4.220042 4.843829 3.880150 5.172991 1.405927 21 C 4.941213 5.733903 4.880421 4.880249 2.290634 22 H 5.954815 6.682803 5.833178 5.832995 2.981994 23 H 5.011844 5.919943 4.766072 4.765872 3.014764 16 17 18 19 20 16 H 0.000000 17 C 2.244557 0.000000 18 H 2.898526 1.068229 0.000000 19 O 3.322579 1.405926 2.068603 0.000000 20 O 2.068604 2.261056 3.322579 2.332362 0.000000 21 C 3.262343 2.290633 3.262343 1.457267 1.457267 22 H 3.888663 2.981994 3.888664 2.083467 2.083468 23 H 3.918091 3.014763 3.918090 2.083877 2.083877 21 22 23 21 C 0.000000 22 H 1.097922 0.000000 23 H 1.097058 1.863500 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): 1.7691644 0.8252508 0.7936180 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 365.5686260571 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.577003336730E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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= 44 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 -0.000177095 -0.000003729 -0.000126261 2 6 -0.000392955 0.000007221 0.000011248 3 6 -0.000393039 -0.000007206 0.000011337 4 6 -0.000176942 0.000003760 -0.000126368 5 1 0.000002717 0.000001091 -0.000009092 6 1 -0.000020648 0.000001646 -0.000026565 7 1 0.000002776 -0.000001079 -0.000009116 8 1 -0.000020655 -0.000001671 -0.000026612 9 6 -0.000566318 -0.000005171 0.000127838 10 1 -0.000057951 0.000001310 0.000022456 11 6 -0.000566416 0.000005199 0.000127907 12 1 -0.000057967 -0.000001312 0.000022478 13 1 -0.000033386 -0.000000830 0.000001808 14 1 -0.000033368 0.000000830 0.000001792 15 6 0.000295601 0.000001045 0.000114197 16 1 0.000019015 -0.000001214 0.000017663 17 6 0.000295637 -0.000001084 0.000114189 18 1 0.000019020 0.000001208 0.000017661 19 8 0.000617620 0.000002668 -0.000065223 20 8 0.000617536 -0.000002686 -0.000065190 21 6 0.000532341 0.000000002 -0.000110358 22 1 0.000041196 0.000000003 -0.000018214 23 1 0.000053282 -0.000000001 -0.000007575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617620 RMS 0.000185121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.005676353 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 9.79090 # 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 -0.920977 -0.771273 1.498595 2 6 0 -1.645740 -1.420487 0.358077 3 6 0 -1.645831 1.420495 0.357968 4 6 0 -0.920963 0.771416 1.498495 5 1 0 -1.356123 -1.138381 2.451183 6 1 0 0.130940 -1.136348 1.484713 7 1 0 -1.355992 1.138654 2.451085 8 1 0 0.130960 1.136473 1.484446 9 6 0 -2.245530 -0.730932 -0.623946 10 1 0 -2.762067 -1.223068 -1.444589 11 6 0 -2.245592 0.730825 -0.623993 12 1 0 -2.762196 1.222864 -1.444652 13 1 0 -1.644986 2.509366 0.378669 14 1 0 -1.644803 -2.509357 0.378849 15 6 0 1.089518 0.672218 -1.240575 16 1 0 0.588925 1.449243 -1.776113 17 6 0 1.089501 -0.672229 -1.240568 18 1 0 0.588887 -1.449246 -1.776098 19 8 0 1.961808 -1.166191 -0.254843 20 8 0 1.961835 1.166168 -0.254852 21 6 0 2.564734 -0.000016 0.377769 22 1 0 3.639443 -0.000030 0.153241 23 1 0 2.291753 -0.000009 1.440323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499180 0.000000 3 C 2.574935 2.840982 0.000000 4 C 1.542689 2.574935 1.499180 0.000000 5 H 1.109749 2.131796 3.318633 2.178142 0.000000 6 H 1.113554 2.122883 3.311180 2.178589 1.773534 7 H 2.178140 3.318710 2.131802 1.109748 2.277035 8 H 2.178593 3.311105 2.122878 1.113556 2.884607 9 C 2.502248 1.341493 2.439760 2.918267 3.226992 10 H 3.500866 2.129499 3.388748 4.003670 4.142570 11 C 2.918267 2.439760 1.341493 2.502248 3.706993 12 H 4.003670 3.388748 2.129499 3.500865 4.767604 13 H 3.541329 3.929907 1.089068 2.190592 4.205332 14 H 2.190591 1.089068 3.929907 3.541330 2.501495 15 C 3.691722 3.796938 3.255363 3.399173 4.784193 16 H 4.234880 4.217090 3.090188 3.669096 5.324382 17 C 3.399243 3.255319 3.796953 3.691686 4.452797 18 H 3.669190 3.090160 4.217063 4.234849 4.663647 19 O 3.397198 3.668070 4.481243 3.890871 4.281590 20 O 3.890869 4.481190 3.668172 3.397143 4.862347 21 C 3.741828 4.443672 4.443772 3.741821 4.579087 22 H 4.816870 5.476570 5.476672 4.816861 5.615342 23 H 3.304524 4.323524 4.323643 3.304546 3.952812 6 7 8 9 10 6 H 0.000000 7 H 2.884523 0.000000 8 H 2.272821 1.773534 0.000000 9 C 3.202875 3.707080 3.685136 0.000000 10 H 4.117987 4.767709 4.745133 1.087411 0.000000 11 C 3.685224 3.227044 3.202821 1.461758 2.181243 12 H 4.745239 4.142616 4.117940 2.181243 2.445932 13 H 4.203388 2.501455 2.502312 3.444622 4.301534 14 H 2.502269 4.205419 4.203303 2.128207 2.495545 15 C 3.408368 4.452689 2.925766 3.670368 4.297492 16 H 4.186647 4.663515 3.307386 3.756965 4.298872 17 C 2.925987 4.784144 3.408212 3.392064 3.896104 18 H 3.307644 5.324365 4.186501 3.142825 3.374900 19 O 2.525672 4.862319 3.417512 4.245866 4.871727 20 O 3.417578 4.281452 2.525498 4.630026 5.425788 21 C 2.905156 4.579007 2.905099 4.967526 5.761220 22 H 3.920923 5.615253 3.920867 5.980898 6.710307 23 H 2.441792 3.952751 2.441836 5.038094 5.946401 11 12 13 14 15 11 C 0.000000 12 H 1.087411 0.000000 13 H 2.128206 2.495544 0.000000 14 H 3.444622 4.301534 5.018723 0.000000 15 C 3.392132 3.896223 3.670773 4.496828 0.000000 16 H 3.142927 3.375074 3.279833 5.030300 1.068252 17 C 3.670363 4.297510 4.496876 3.670691 1.344447 18 H 3.756904 4.298813 5.030290 3.279788 2.244555 19 O 4.630027 5.425812 5.188450 3.900423 2.261041 20 O 4.245966 4.871890 3.900601 5.188343 1.405907 21 C 4.967584 5.761323 4.900893 4.900714 2.290677 22 H 5.980960 6.710419 5.854322 5.854134 2.982744 23 H 5.038156 5.946503 4.787691 4.787486 3.014046 16 17 18 19 20 16 H 0.000000 17 C 2.244555 0.000000 18 H 2.898489 1.068252 0.000000 19 O 3.322584 1.405906 2.068634 0.000000 20 O 2.068635 2.261041 3.322584 2.332359 0.000000 21 C 3.262420 2.290677 3.262420 1.457286 1.457286 22 H 3.889532 2.982744 3.889533 2.083489 2.083489 23 H 3.917322 3.014045 3.917321 2.083850 2.083850 21 22 23 21 C 0.000000 22 H 1.097913 0.000000 23 H 1.097060 1.863559 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): 1.7733776 0.8185524 0.7865917 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 365.1755554704 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.578099464986E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000137930 -0.000004377 -0.000140776 2 6 -0.000352373 0.000009322 -0.000003200 3 6 -0.000352472 -0.000009305 -0.000003097 4 6 -0.000137778 0.000004418 -0.000140885 5 1 0.000006279 0.000001331 -0.000011465 6 1 -0.000018486 0.000001716 -0.000027585 7 1 0.000006341 -0.000001320 -0.000011495 8 1 -0.000018500 -0.000001743 -0.000027633 9 6 -0.000526903 -0.000006569 0.000119291 10 1 -0.000054141 0.000001594 0.000022771 11 6 -0.000527013 0.000006598 0.000119369 12 1 -0.000054158 -0.000001597 0.000022797 13 1 -0.000029678 -0.000001023 0.000000547 14 1 -0.000029657 0.000001023 0.000000527 15 6 0.000251508 0.000001014 0.000130869 16 1 0.000015565 -0.000001503 0.000019543 17 6 0.000251533 -0.000001058 0.000130869 18 1 0.000015570 0.000001497 0.000019541 19 8 0.000554006 0.000003614 -0.000043695 20 8 0.000553927 -0.000003636 -0.000043669 21 6 0.000495685 0.000000001 -0.000105455 22 1 0.000036558 0.000000004 -0.000019186 23 1 0.000052116 -0.000000002 -0.000007983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554006 RMS 0.000168644 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 = 0.000000017 at pt 16 Maximum DWI gradient std dev = 0.007508945 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 10.04854 # 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 -0.924438 -0.771275 1.494456 2 6 0 -1.655403 -1.420493 0.357915 3 6 0 -1.655498 1.420501 0.357808 4 6 0 -0.924419 0.771418 1.494353 5 1 0 -1.354401 -1.138385 2.449401 6 1 0 0.127505 -1.136109 1.475013 7 1 0 -1.354253 1.138664 2.449303 8 1 0 0.127531 1.136228 1.474730 9 6 0 -2.260485 -0.730932 -0.620843 10 1 0 -2.781485 -1.223059 -1.438685 11 6 0 -2.260550 0.730826 -0.620888 12 1 0 -2.781622 1.222857 -1.438742 13 1 0 -1.654774 2.509369 0.378617 14 1 0 -1.654583 -2.509359 0.378791 15 6 0 1.096132 0.672215 -1.236771 16 1 0 0.592927 1.449223 -1.769930 17 6 0 1.096116 -0.672227 -1.236765 18 1 0 0.592891 -1.449228 -1.769915 19 8 0 1.973395 -1.166188 -0.255482 20 8 0 1.973421 1.166164 -0.255490 21 6 0 2.578702 -0.000016 0.374904 22 1 0 3.652563 -0.000029 0.146393 23 1 0 2.309538 -0.000009 1.438434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499173 0.000000 3 C 2.574937 2.840994 0.000000 4 C 1.542693 2.574937 1.499173 0.000000 5 H 1.109756 2.131784 3.318632 2.178153 0.000000 6 H 1.113582 2.123097 3.311117 2.178434 1.773551 7 H 2.178150 3.318717 2.131791 1.109755 2.277049 8 H 2.178438 3.311034 2.123092 1.113585 2.884436 9 C 2.502227 1.341486 2.439761 2.918250 3.226981 10 H 3.500864 2.129510 3.388753 4.003666 4.142578 11 C 2.918250 2.439760 1.341486 2.502226 3.706984 12 H 4.003666 3.388752 2.129510 3.500864 4.767607 13 H 3.541343 3.929916 1.089067 2.190607 4.205292 14 H 2.190607 1.089067 3.929916 3.541344 2.501421 15 C 3.691337 3.807019 3.267121 3.398751 4.782390 16 H 4.229565 4.221135 3.095724 3.662963 5.318887 17 C 3.398826 3.267072 3.807039 3.691298 4.450860 18 H 3.663063 3.095692 4.221114 4.229532 4.657381 19 O 3.408177 3.689051 4.498438 3.900457 4.288518 20 O 3.900457 4.498379 3.689155 3.408115 4.868447 21 C 3.757689 4.466059 4.466162 3.757677 4.590067 22 H 4.833326 5.498815 5.498919 4.833311 5.627557 23 H 3.325145 4.348109 4.348231 3.325163 3.967670 6 7 8 9 10 6 H 0.000000 7 H 2.884344 0.000000 8 H 2.272336 1.773551 0.000000 9 C 3.203010 3.707080 3.685150 0.000000 10 H 4.118181 4.767723 4.745165 1.087426 0.000000 11 C 3.685248 3.227039 3.202951 1.461759 2.181246 12 H 4.745282 4.142628 4.118130 2.181246 2.445916 13 H 4.203345 2.501377 2.502717 3.444613 4.301521 14 H 2.502670 4.205388 4.203250 2.128189 2.495535 15 C 3.400301 4.450742 2.916459 3.689860 4.320734 16 H 4.174950 4.657240 3.292776 3.770336 4.317114 17 C 2.916699 4.782335 3.400128 3.413147 3.921731 18 H 3.293051 5.318868 4.174788 3.158808 3.398129 19 O 2.530380 4.868412 3.420813 4.271846 4.900212 20 O 3.420892 4.288365 2.530191 4.653860 5.451373 21 C 2.917072 4.589973 2.917003 4.994344 5.789347 22 H 3.934710 5.627453 3.934642 6.007246 6.738341 23 H 2.460351 3.967593 2.460387 5.065568 5.974293 11 12 13 14 15 11 C 0.000000 12 H 1.087426 0.000000 13 H 2.128189 2.495535 0.000000 14 H 3.444613 4.301521 5.018728 0.000000 15 C 3.413218 3.921858 3.681317 4.505429 0.000000 16 H 3.158911 3.398310 3.285167 5.033754 1.068276 17 C 3.689860 4.320762 4.505487 3.681225 1.344443 18 H 3.770282 4.317065 5.033754 3.285112 2.244552 19 O 4.653866 5.451405 5.203403 3.920285 2.261027 20 O 4.271948 4.900380 3.920471 5.203287 1.405893 21 C 4.994405 5.789456 4.921316 4.921130 2.290722 22 H 6.007310 6.738460 5.875274 5.875079 2.983353 23 H 5.065632 5.974400 4.809986 4.809775 3.013464 16 17 18 19 20 16 H 0.000000 17 C 2.244552 0.000000 18 H 2.898451 1.068276 0.000000 19 O 3.322592 1.405892 2.068673 0.000000 20 O 2.068674 2.261028 3.322592 2.332352 0.000000 21 C 3.262500 2.290721 3.262499 1.457305 1.457305 22 H 3.890244 2.983353 3.890244 2.083515 2.083515 23 H 3.916711 3.013462 3.916709 2.083822 2.083822 21 22 23 21 C 0.000000 22 H 1.097905 0.000000 23 H 1.097062 1.863622 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): 1.7781204 0.8121502 0.7797647 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 364.8061097162 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000268 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=911009. 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) = -0.579105044494E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000105980 -0.000005019 -0.000150896 2 6 -0.000316901 0.000011432 -0.000014503 3 6 -0.000317013 -0.000011412 -0.000014380 4 6 -0.000105830 0.000005069 -0.000151007 5 1 0.000009101 0.000001565 -0.000013535 6 1 -0.000016946 0.000001787 -0.000028049 7 1 0.000009165 -0.000001556 -0.000013571 8 1 -0.000016968 -0.000001814 -0.000028096 9 6 -0.000489767 -0.000007985 0.000112497 10 1 -0.000050340 0.000001882 0.000023147 11 6 -0.000489889 0.000008017 0.000112583 12 1 -0.000050357 -0.000001886 0.000023176 13 1 -0.000026450 -0.000001220 -0.000000427 14 1 -0.000026427 0.000001219 -0.000000450 15 6 0.000215352 0.000000979 0.000141846 16 1 0.000012918 -0.000001775 0.000020787 17 6 0.000215381 -0.000001030 0.000141846 18 1 0.000012922 0.000001768 0.000020788 19 8 0.000497917 0.000004539 -0.000026890 20 8 0.000497843 -0.000004564 -0.000026870 21 6 0.000459868 0.000000001 -0.000099911 22 1 0.000031980 0.000000002 -0.000019427 23 1 0.000050423 0.000000000 -0.000008658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497917 RMS 0.000154271 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 = 0.000000015 at pt 16 Maximum DWI gradient std dev = 0.009623073 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.30619 # 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 -0.927277 -0.771276 1.489731 2 6 0 -1.664829 -1.420497 0.357463 3 6 0 -1.664928 1.420507 0.357359 4 6 0 -0.927253 0.771421 1.489624 5 1 0 -1.351729 -1.138379 2.447150 6 1 0 0.124648 -1.135894 1.464403 7 1 0 -1.351561 1.138666 2.447051 8 1 0 0.124681 1.136007 1.464102 9 6 0 -2.275629 -0.730933 -0.617726 10 1 0 -2.801412 -1.223052 -1.432525 11 6 0 -2.275698 0.730828 -0.617768 12 1 0 -2.801559 1.222850 -1.432576 13 1 0 -1.664267 2.509372 0.378247 14 1 0 -1.664066 -2.509361 0.378414 15 6 0 1.102260 0.672212 -1.232404 16 1 0 0.596287 1.449201 -1.763014 17 6 0 1.102245 -0.672226 -1.232397 18 1 0 0.596253 -1.449208 -1.762999 19 8 0 1.984740 -1.166183 -0.255817 20 8 0 1.984764 1.166159 -0.255826 21 6 0 2.592776 -0.000016 0.371990 22 1 0 3.665646 -0.000029 0.138896 23 1 0 2.328029 -0.000010 1.436630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499167 0.000000 3 C 2.574938 2.841004 0.000000 4 C 1.542697 2.574939 1.499167 0.000000 5 H 1.109764 2.131763 3.318617 2.178158 0.000000 6 H 1.113613 2.123333 3.311090 2.178298 1.773552 7 H 2.178155 3.318710 2.131770 1.109762 2.277046 8 H 2.178302 3.310998 2.123327 1.113615 2.884268 9 C 2.502210 1.341481 2.439762 2.918237 3.226929 10 H 3.500867 2.129522 3.388759 4.003667 4.142539 11 C 2.918237 2.439762 1.341481 2.502210 3.706936 12 H 4.003667 3.388758 2.129522 3.500866 4.767566 13 H 3.541356 3.929924 1.089065 2.190621 4.205250 14 H 2.190621 1.089066 3.929924 3.541357 2.501362 15 C 3.689539 3.816267 3.277899 3.396793 4.779060 16 H 4.222809 4.224244 3.099984 3.655163 5.311856 17 C 3.396874 3.277845 3.816294 3.689496 4.447286 18 H 3.655268 3.099948 4.224230 4.222774 4.649365 19 O 3.418001 3.709467 4.515200 3.909038 4.294046 20 O 3.909041 4.515135 3.709574 3.417932 4.873311 21 C 3.772924 4.488338 4.488446 3.772907 4.600139 22 H 4.849177 5.520822 5.520930 4.849157 5.638965 23 H 3.345846 4.373248 4.373374 3.345859 3.982166 6 7 8 9 10 6 H 0.000000 7 H 2.884167 0.000000 8 H 2.271901 1.773552 0.000000 9 C 3.203215 3.707042 3.685235 0.000000 10 H 4.118449 4.767693 4.745274 1.087441 0.000000 11 C 3.685342 3.226992 3.203150 1.461760 2.181250 12 H 4.745403 4.142594 4.118393 2.181250 2.445902 13 H 4.203322 2.501313 2.503107 3.444604 4.301509 14 H 2.503054 4.205356 4.203218 2.128171 2.495526 15 C 3.390832 4.447157 2.905497 3.709013 4.344046 16 H 4.161896 4.649214 3.276397 3.783195 4.335265 17 C 2.905755 4.778999 3.390641 3.433846 3.947405 18 H 3.276690 5.311835 4.161718 3.174157 3.421183 19 O 2.533775 4.873267 3.423160 4.297809 4.929009 20 O 3.423254 4.293875 2.533569 4.677700 5.477266 21 C 2.928351 4.600029 2.928268 5.021469 5.818021 22 H 3.947889 5.638845 3.947808 6.033693 6.766683 23 H 2.479090 3.982074 2.479119 5.093947 6.003253 11 12 13 14 15 11 C 0.000000 12 H 1.087441 0.000000 13 H 2.128171 2.495526 0.000000 14 H 3.444604 4.301509 5.018733 0.000000 15 C 3.433921 3.947540 3.690938 4.513281 0.000000 16 H 3.174263 3.421371 3.289235 5.036380 1.068301 17 C 3.709020 4.344085 4.513350 3.690834 1.344438 18 H 3.783149 4.335228 5.036391 3.289166 2.244549 19 O 4.677712 5.477308 5.217949 3.939563 2.261015 20 O 4.297913 4.929183 3.939758 5.217822 1.405881 21 C 5.021533 5.818137 4.941608 4.941412 2.290767 22 H 6.033760 6.766809 5.895961 5.895757 2.983843 23 H 5.094014 6.003366 4.832763 4.832544 3.012994 16 17 18 19 20 16 H 0.000000 17 C 2.244549 0.000000 18 H 2.898409 1.068301 0.000000 19 O 3.322601 1.405880 2.068718 0.000000 20 O 2.068719 2.261015 3.322601 2.332342 0.000000 21 C 3.262582 2.290766 3.262582 1.457325 1.457325 22 H 3.890822 2.983843 3.890823 2.083545 2.083546 23 H 3.916231 3.012993 3.916229 2.083791 2.083791 21 22 23 21 C 0.000000 22 H 1.097899 0.000000 23 H 1.097064 1.863688 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): 1.7833439 0.8060288 0.7731369 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 364.4589317580 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.580030616895E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 -0.000080581 -0.000005615 -0.000156854 2 6 -0.000285823 0.000013469 -0.000023002 3 6 -0.000285948 -0.000013447 -0.000022858 4 6 -0.000080439 0.000005674 -0.000156965 5 1 0.000011197 0.000001782 -0.000015264 6 1 -0.000015907 0.000001846 -0.000027966 7 1 0.000011263 -0.000001776 -0.000015306 8 1 -0.000015936 -0.000001873 -0.000028014 9 6 -0.000454497 -0.000009369 0.000107078 10 1 -0.000046544 0.000002162 0.000023509 11 6 -0.000454630 0.000009405 0.000107168 12 1 -0.000046560 -0.000002167 0.000023543 13 1 -0.000023630 -0.000001410 -0.000001154 14 1 -0.000023605 0.000001411 -0.000001180 15 6 0.000186166 0.000000940 0.000147534 16 1 0.000010955 -0.000002009 0.000021412 17 6 0.000186195 -0.000000998 0.000147540 18 1 0.000010959 0.000002001 0.000021412 19 8 0.000448295 0.000005364 -0.000014128 20 8 0.000448227 -0.000005395 -0.000014117 21 6 0.000424958 0.000000002 -0.000093886 22 1 0.000027612 0.000000003 -0.000019084 23 1 0.000048274 -0.000000001 -0.000009418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454630 RMS 0.000141535 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 = 0.000000011 at pt 14 Maximum DWI gradient std dev = 0.011951998 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.56386 # 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 -0.929570 -0.771278 1.484495 2 6 0 -1.674029 -1.420501 0.356766 3 6 0 -1.674134 1.420512 0.356666 4 6 0 -0.929541 0.771423 1.484385 5 1 0 -1.348233 -1.138365 2.444476 6 1 0 0.122289 -1.135705 1.453018 7 1 0 -1.348044 1.138659 2.444377 8 1 0 0.122327 1.135812 1.452697 9 6 0 -2.290915 -0.730933 -0.614577 10 1 0 -2.821755 -1.223045 -1.426115 11 6 0 -2.290989 0.730829 -0.614615 12 1 0 -2.821912 1.222845 -1.426157 13 1 0 -1.673476 2.509374 0.377601 14 1 0 -1.673263 -2.509363 0.377760 15 6 0 1.107987 0.672209 -1.227580 16 1 0 0.599136 1.449177 -1.755513 17 6 0 1.107973 -0.672225 -1.227573 18 1 0 0.599104 -1.449188 -1.755497 19 8 0 1.995849 -1.166178 -0.255893 20 8 0 1.995872 1.166153 -0.255901 21 6 0 2.606880 -0.000016 0.369057 22 1 0 3.678636 -0.000028 0.130916 23 1 0 2.347015 -0.000010 1.434902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499161 0.000000 3 C 2.574940 2.841013 0.000000 4 C 1.542701 2.574940 1.499161 0.000000 5 H 1.109773 2.131731 3.318585 2.178157 0.000000 6 H 1.113645 2.123591 3.311097 2.178180 1.773536 7 H 2.178154 3.318688 2.131739 1.109771 2.277024 8 H 2.178185 3.310996 2.123584 1.113647 2.884103 9 C 2.502197 1.341477 2.439764 2.918228 3.226833 10 H 3.500872 2.129537 3.388766 4.003671 4.142452 11 C 2.918228 2.439763 1.341477 2.502197 3.706847 12 H 4.003671 3.388765 2.129537 3.500872 4.767477 13 H 3.541368 3.929931 1.089064 2.190635 4.205205 14 H 2.190635 1.089064 3.929931 3.541369 2.501319 15 C 3.686549 3.824814 3.287855 3.393541 4.774431 16 H 4.214856 4.226589 3.103204 3.645976 5.303539 17 C 3.393627 3.287793 3.824850 3.686502 4.442317 18 H 3.646087 3.103162 4.226584 4.214819 4.639882 19 O 3.426802 3.729348 4.531552 3.916730 4.298331 20 O 3.916736 4.531480 3.729460 3.426725 4.877076 21 C 3.787548 4.510445 4.510558 3.787526 4.609352 22 H 4.864418 5.542543 5.542656 4.864392 5.649583 23 H 3.366500 4.398746 4.398876 3.366508 3.996242 6 7 8 9 10 6 H 0.000000 7 H 2.883991 0.000000 8 H 2.271517 1.773536 0.000000 9 C 3.203490 3.706964 3.685390 0.000000 10 H 4.118790 4.767618 4.745459 1.087455 0.000000 11 C 3.685508 3.226903 3.203418 1.461762 2.181254 12 H 4.745601 4.142512 4.118728 2.181254 2.445890 13 H 4.203320 2.501265 2.503481 3.444596 4.301499 14 H 2.503423 4.205323 4.203205 2.128154 2.495518 15 C 3.380201 4.442177 2.893154 3.727884 4.367411 16 H 4.147731 4.639720 3.258551 3.795657 4.353363 17 C 2.893433 4.774362 3.379991 3.454223 3.973107 18 H 3.258864 5.303516 4.147535 3.189013 3.444112 19 O 2.536047 4.877023 3.424693 4.323707 4.958020 20 O 3.424802 4.298143 2.535823 4.701503 5.503380 21 C 2.939039 4.609226 2.938943 5.048780 5.847095 22 H 3.960470 5.649444 3.960375 6.060159 6.795233 23 H 2.497907 3.996132 2.497928 5.122989 6.033027 11 12 13 14 15 11 C 0.000000 12 H 1.087455 0.000000 13 H 2.128154 2.495518 0.000000 14 H 3.444596 4.301498 5.018737 0.000000 15 C 3.454302 3.973253 3.699774 4.520494 0.000000 16 H 3.189122 3.444311 3.292258 5.038322 1.068327 17 C 3.727898 4.367462 4.520577 3.699655 1.344433 18 H 3.795619 4.353341 5.038347 3.292174 2.244545 19 O 4.701521 5.503433 5.232108 3.958288 2.261004 20 O 4.323813 4.958201 3.958495 5.231968 1.405873 21 C 5.048849 5.847219 4.961710 4.961504 2.290812 22 H 6.060231 6.795368 5.916338 5.916124 2.984233 23 H 5.123059 6.033145 4.855847 4.855619 3.012620 16 17 18 19 20 16 H 0.000000 17 C 2.244545 0.000000 18 H 2.898365 1.068327 0.000000 19 O 3.322612 1.405872 2.068769 0.000000 20 O 2.068769 2.261004 3.322612 2.332331 0.000000 21 C 3.262667 2.290811 3.262667 1.457345 1.457345 22 H 3.891289 2.984233 3.891290 2.083578 2.083579 23 H 3.915861 3.012618 3.915859 2.083759 2.083759 21 22 23 21 C 0.000000 22 H 1.097894 0.000000 23 H 1.097067 1.863758 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): 1.7889898 0.8001609 0.7666976 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 364.1316945412 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.chk" B after Tr= -0.000226 0.000000 -0.000138 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=911009. 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) = -0.580883922628E-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=3.89D-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=7.18D-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 -0.000061067 -0.000006135 -0.000158887 2 6 -0.000258500 0.000015359 -0.000028995 3 6 -0.000258637 -0.000015333 -0.000028830 4 6 -0.000060936 0.000006203 -0.000158994 5 1 0.000012598 0.000001973 -0.000016619 6 1 -0.000015250 0.000001881 -0.000027366 7 1 0.000012665 -0.000001969 -0.000016667 8 1 -0.000015287 -0.000001907 -0.000027413 9 6 -0.000420685 -0.000010664 0.000102654 10 1 -0.000042748 0.000002420 0.000023790 11 6 -0.000420829 0.000010704 0.000102752 12 1 -0.000042764 -0.000002427 0.000023829 13 1 -0.000021156 -0.000001588 -0.000001670 14 1 -0.000021129 0.000001588 -0.000001699 15 6 0.000162986 0.000000901 0.000148376 16 1 0.000009563 -0.000002186 0.000021437 17 6 0.000163013 -0.000000969 0.000148386 18 1 0.000009567 0.000002178 0.000021439 19 8 0.000404196 0.000006030 -0.000004827 20 8 0.000404133 -0.000006063 -0.000004831 21 6 0.000390973 0.000000002 -0.000087472 22 1 0.000023570 0.000000003 -0.000018281 23 1 0.000045727 0.000000000 -0.000010113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420829 RMS 0.000130025 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 = 0.000000013 at pt 16 Maximum DWI gradient std dev = 0.014406259 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 10.82154 # 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 -0.931412 -0.771279 1.478833 2 6 0 -1.683030 -1.420504 0.355871 3 6 0 -1.683140 1.420516 0.355776 4 6 0 -0.931379 0.771425 1.478720 5 1 0 -1.344065 -1.138340 2.441435 6 1 0 0.120328 -1.135541 1.441006 7 1 0 -1.343854 1.138642 2.441337 8 1 0 0.120371 1.135642 1.440663 9 6 0 -2.306310 -0.730933 -0.611376 10 1 0 -2.842426 -1.223039 -1.419459 11 6 0 -2.306389 0.730831 -0.611410 12 1 0 -2.842596 1.222841 -1.419492 13 1 0 -1.682430 2.509377 0.376727 14 1 0 -1.682203 -2.509365 0.376874 15 6 0 1.113416 0.672205 -1.222415 16 1 0 0.601627 1.449152 -1.747585 17 6 0 1.113403 -0.672224 -1.222407 18 1 0 0.601596 -1.449166 -1.747568 19 8 0 2.006742 -1.166172 -0.255755 20 8 0 2.006763 1.166146 -0.255764 21 6 0 2.620952 -0.000016 0.366130 22 1 0 3.691494 -0.000027 0.122612 23 1 0 2.366306 -0.000010 1.433236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499155 0.000000 3 C 2.574940 2.841020 0.000000 4 C 1.542704 2.574941 1.499155 0.000000 5 H 1.109783 2.131688 3.318537 2.178149 0.000000 6 H 1.113676 2.123869 3.311140 2.178080 1.773503 7 H 2.178146 3.318650 2.131697 1.109782 2.276982 8 H 2.178085 3.311029 2.123861 1.113679 2.883940 9 C 2.502188 1.341474 2.439765 2.918221 3.226693 10 H 3.500880 2.129552 3.388774 4.003677 4.142315 11 C 2.918221 2.439765 1.341474 2.502187 3.706715 12 H 4.003677 3.388773 2.129552 3.500880 4.767340 13 H 3.541380 3.929937 1.089063 2.190649 4.205158 14 H 2.190649 1.089063 3.929937 3.541381 2.501292 15 C 3.682623 3.832822 3.297178 3.389271 4.768761 16 H 4.205984 4.228369 3.105657 3.635720 5.294216 17 C 3.389363 3.297107 3.832867 3.682572 4.436232 18 H 3.635837 3.105607 4.228374 4.205945 4.629251 19 O 3.434748 3.748758 4.547544 3.923678 4.301572 20 O 3.923687 4.547464 3.748876 3.434664 4.879917 21 C 3.801611 4.532345 4.532464 3.801583 4.617796 22 H 4.879081 5.563961 5.564081 4.879049 5.659466 23 H 3.387016 4.424436 4.424571 3.387021 4.009877 6 7 8 9 10 6 H 0.000000 7 H 2.883817 0.000000 8 H 2.271183 1.773502 0.000000 9 C 3.203833 3.706844 3.685614 0.000000 10 H 4.119202 4.767495 4.745719 1.087469 0.000000 11 C 3.685744 3.226770 3.203754 1.461765 2.181259 12 H 4.745875 4.142381 4.119135 2.181259 2.445880 13 H 4.203338 2.501232 2.503837 3.444588 4.301489 14 H 2.503773 4.205287 4.203212 2.128136 2.495509 15 C 3.368676 4.436081 2.879739 3.746557 4.390839 16 H 4.132723 4.629079 3.239571 3.807865 4.371473 17 C 2.880040 4.768686 3.368447 3.474369 3.998851 18 H 3.239905 5.294191 4.132509 3.203546 3.466999 19 O 2.537419 4.879854 3.425578 4.349519 4.987171 20 O 3.425701 4.301365 2.537178 4.725248 5.529650 21 C 2.949220 4.617652 2.949110 5.076186 5.876446 22 H 3.972504 5.659309 3.972395 6.086593 6.823918 23 H 2.516726 4.009748 2.516741 5.152477 6.063379 11 12 13 14 15 11 C 0.000000 12 H 1.087469 0.000000 13 H 2.128136 2.495509 0.000000 14 H 3.444588 4.301489 5.018742 0.000000 15 C 3.474454 3.999009 3.707992 4.527206 0.000000 16 H 3.203659 3.467208 3.294494 5.039748 1.068353 17 C 3.746579 4.390904 4.527305 3.707856 1.344429 18 H 3.807837 4.371466 5.039788 3.294391 2.244540 19 O 4.725274 5.529716 5.245921 3.976519 2.260994 20 O 4.349628 4.987360 3.976739 5.245768 1.405866 21 C 5.076260 5.876580 4.981592 4.981374 2.290856 22 H 6.086669 6.824062 5.936391 5.936164 2.984540 23 H 5.152551 6.063504 4.879088 4.878850 3.012323 16 17 18 19 20 16 H 0.000000 17 C 2.244541 0.000000 18 H 2.898318 1.068353 0.000000 19 O 3.322624 1.405865 2.068822 0.000000 20 O 2.068823 2.260994 3.322624 2.332319 0.000000 21 C 3.262753 2.290855 3.262752 1.457366 1.457366 22 H 3.891662 2.984540 3.891663 2.083613 2.083614 23 H 3.915582 3.012321 3.915580 2.083726 2.083726 21 22 23 21 C 0.000000 22 H 1.097889 0.000000 23 H 1.097069 1.863829 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): 1.7949925 0.7945092 0.7604274 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 363.8212599223 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.581670361382E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000046759 -0.000006556 -0.000157258 2 6 -0.000234358 0.000017040 -0.000032760 3 6 -0.000234507 -0.000017009 -0.000032574 4 6 -0.000046643 0.000006632 -0.000157358 5 1 0.000013351 0.000002129 -0.000017578 6 1 -0.000014871 0.000001887 -0.000026292 7 1 0.000013417 -0.000002127 -0.000017632 8 1 -0.000014916 -0.000001913 -0.000026336 9 6 -0.000387959 -0.000011837 0.000098870 10 1 -0.000038952 0.000002647 0.000023931 11 6 -0.000388110 0.000011881 0.000098974 12 1 -0.000038966 -0.000002656 0.000023973 13 1 -0.000018976 -0.000001745 -0.000002001 14 1 -0.000018949 0.000001746 -0.000002033 15 6 0.000144876 0.000000861 0.000144854 16 1 0.000008632 -0.000002296 0.000020901 17 6 0.000144896 -0.000000939 0.000144873 18 1 0.000008634 0.000002287 0.000020906 19 8 0.000364786 0.000006490 0.000001516 20 8 0.000364721 -0.000006528 0.000001500 21 6 0.000357887 0.000000002 -0.000080736 22 1 0.000019938 0.000000001 -0.000017115 23 1 0.000042828 0.000000001 -0.000010624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388110 RMS 0.000119402 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 = 0.000000013 at pt 10 Maximum DWI gradient std dev = 0.016981880 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.07924 # 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 -0.932913 -0.771280 1.472836 2 6 0 -1.691868 -1.420506 0.354829 3 6 0 -1.691986 1.420519 0.354740 4 6 0 -0.932875 0.771427 1.472719 5 1 0 -1.339388 -1.138304 2.438091 6 1 0 0.118654 -1.135402 1.428519 7 1 0 -1.339154 1.138615 2.437993 8 1 0 0.118702 1.135498 1.428155 9 6 0 -2.321789 -0.730934 -0.608102 10 1 0 -2.863353 -1.223035 -1.412566 11 6 0 -2.321874 0.730834 -0.608131 12 1 0 -2.863537 1.222838 -1.412588 13 1 0 -1.691166 2.509380 0.375672 14 1 0 -1.690923 -2.509366 0.375807 15 6 0 1.118660 0.672202 -1.217029 16 1 0 0.603922 1.449126 -1.739396 17 6 0 1.118648 -0.672223 -1.217020 18 1 0 0.603893 -1.449144 -1.739377 19 8 0 2.017453 -1.166167 -0.255454 20 8 0 2.017472 1.166139 -0.255464 21 6 0 2.634947 -0.000016 0.363230 22 1 0 3.704200 -0.000026 0.114135 23 1 0 2.385729 -0.000010 1.431620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499149 0.000000 3 C 2.574940 2.841025 0.000000 4 C 1.542708 2.574941 1.499149 0.000000 5 H 1.109796 2.131634 3.318472 2.178135 0.000000 6 H 1.113706 2.124167 3.311216 2.177996 1.773452 7 H 2.178132 3.318596 2.131644 1.109794 2.276919 8 H 2.178002 3.311095 2.124159 1.113709 2.883778 9 C 2.502181 1.341471 2.439768 2.918216 3.226508 10 H 3.500890 2.129567 3.388782 4.003685 4.142126 11 C 2.918216 2.439767 1.341471 2.502180 3.706539 12 H 4.003685 3.388782 2.129567 3.500889 4.767154 13 H 3.541391 3.929942 1.089062 2.190662 4.205107 14 H 2.190661 1.089062 3.929942 3.541392 2.501281 15 C 3.678038 3.840473 3.306081 3.384285 4.762336 16 H 4.196486 4.229801 3.107638 3.624735 5.284189 17 C 3.384382 3.306000 3.840530 3.677985 4.429336 18 H 3.624857 3.107577 4.229817 4.196446 4.617814 19 O 3.442032 3.767784 4.563247 3.930050 4.303992 20 O 3.930062 4.563156 3.767909 3.441942 4.882030 21 C 3.815193 4.554030 4.554157 3.815160 4.625591 22 H 4.893232 5.585092 5.585219 4.893195 5.668707 23 H 3.407336 4.450178 4.450319 3.407336 4.023084 6 7 8 9 10 6 H 0.000000 7 H 2.883643 0.000000 8 H 2.270900 1.773451 0.000000 9 C 3.204244 3.706680 3.685906 0.000000 10 H 4.119685 4.767324 4.746053 1.087482 0.000000 11 C 3.686049 3.226592 3.204158 1.461768 2.181265 12 H 4.746225 4.142199 4.119612 2.181265 2.445873 13 H 4.203377 2.501216 2.504176 3.444580 4.301481 14 H 2.504106 4.205249 4.203238 2.128119 2.495500 15 C 3.356541 4.429174 2.865582 3.765139 4.414361 16 H 4.117154 4.617634 3.219811 3.819983 4.389676 17 C 2.865903 4.762253 3.356293 3.494400 4.024669 18 H 3.220164 5.284161 4.116922 3.217953 3.489946 19 O 2.538139 4.881956 3.425997 4.375250 5.016414 20 O 3.426135 4.303767 2.537881 4.748940 5.556032 21 C 2.958999 4.625430 2.958876 5.103622 5.905974 22 H 3.984072 5.668531 3.983950 6.112970 6.852687 23 H 2.535499 4.022935 2.535508 5.182223 6.094099 11 12 13 14 15 11 C 0.000000 12 H 1.087482 0.000000 13 H 2.128118 2.495499 0.000000 14 H 3.444580 4.301480 5.018746 0.000000 15 C 3.494492 4.024840 3.715783 4.533570 0.000000 16 H 3.218071 3.490168 3.296222 5.040838 1.068380 17 C 3.765170 4.414442 4.533688 3.715627 1.344425 18 H 3.819965 4.389687 5.040897 3.296097 2.244536 19 O 4.748974 5.556111 5.259451 3.994337 2.260985 20 O 4.375362 5.016612 3.994575 5.259281 1.405861 21 C 5.103701 5.906118 5.001248 5.001014 2.290899 22 H 6.113051 6.852842 5.956131 5.955889 2.984779 23 H 5.182301 6.094232 4.902361 4.902112 3.012087 16 17 18 19 20 16 H 0.000000 17 C 2.244536 0.000000 18 H 2.898270 1.068380 0.000000 19 O 3.322636 1.405860 2.068878 0.000000 20 O 2.068879 2.260985 3.322636 2.332306 0.000000 21 C 3.262838 2.290899 3.262838 1.457386 1.457387 22 H 3.891959 2.984779 3.891960 2.083649 2.083650 23 H 3.915376 3.012085 3.915374 2.083690 2.083690 21 22 23 21 C 0.000000 22 H 1.097885 0.000000 23 H 1.097071 1.863902 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): 1.8012813 0.7890289 0.7543001 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 363.5238816716 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.582393512580E-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=3.87D-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 -0.000036948 -0.000006861 -0.000152293 2 6 -0.000212878 0.000018461 -0.000034557 3 6 -0.000213034 -0.000018426 -0.000034352 4 6 -0.000036850 0.000006945 -0.000152385 5 1 0.000013518 0.000002246 -0.000018138 6 1 -0.000014680 0.000001866 -0.000024801 7 1 0.000013582 -0.000002246 -0.000018194 8 1 -0.000014731 -0.000001891 -0.000024841 9 6 -0.000356014 -0.000012846 0.000095403 10 1 -0.000035158 0.000002835 0.000023882 11 6 -0.000356174 0.000012895 0.000095510 12 1 -0.000035170 -0.000002845 0.000023927 13 1 -0.000017048 -0.000001879 -0.000002172 14 1 -0.000017019 0.000001880 -0.000002208 15 6 0.000130929 0.000000823 0.000137518 16 1 0.000008056 -0.000002332 0.000019859 17 6 0.000130949 -0.000000911 0.000137543 18 1 0.000008061 0.000002322 0.000019863 19 8 0.000329300 0.000006723 0.000005364 20 8 0.000329245 -0.000006764 0.000005326 21 6 0.000325673 0.000000004 -0.000073710 22 1 0.000016763 0.000000001 -0.000015673 23 1 0.000039626 0.000000002 -0.000010873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356174 RMS 0.000109401 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 = 0.000000011 at pt 16 Maximum DWI gradient std dev = 0.019724297 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.33695 # 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 -0.934186 -0.771281 1.466596 2 6 0 -1.700592 -1.420508 0.353692 3 6 0 -1.700720 1.420523 0.353610 4 6 0 -0.934144 0.771430 1.466476 5 1 0 -1.334373 -1.138258 2.434510 6 1 0 0.117151 -1.135288 1.415710 7 1 0 -1.334116 1.138576 2.434413 8 1 0 0.117204 1.135378 1.415325 9 6 0 -2.337339 -0.730935 -0.604735 10 1 0 -2.884470 -1.223031 -1.405444 11 6 0 -2.337431 0.730837 -0.604759 12 1 0 -2.884669 1.222837 -1.405454 13 1 0 -1.699736 2.509383 0.374488 14 1 0 -1.699474 -2.509368 0.374608 15 6 0 1.123843 0.672198 -1.211544 16 1 0 0.606191 1.449098 -1.731114 17 6 0 1.123832 -0.672224 -1.211534 18 1 0 0.606165 -1.449122 -1.731093 19 8 0 2.028026 -1.166161 -0.255039 20 8 0 2.028043 1.166132 -0.255050 21 6 0 2.648834 -0.000016 0.360379 22 1 0 3.716750 -0.000025 0.105633 23 1 0 2.405129 -0.000009 1.430042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499144 0.000000 3 C 2.574940 2.841030 0.000000 4 C 1.542710 2.574941 1.499143 0.000000 5 H 1.109810 2.131569 3.318391 2.178114 0.000000 6 H 1.113732 2.124483 3.311326 2.177928 1.773382 7 H 2.178111 3.318526 2.131580 1.109809 2.276835 8 H 2.177934 3.311193 2.124474 1.113736 2.883615 9 C 2.502175 1.341469 2.439770 2.918213 3.226277 10 H 3.500900 2.129582 3.388792 4.003694 4.141887 11 C 2.918213 2.439769 1.341469 2.502175 3.706319 12 H 4.003694 3.388791 2.129582 3.500899 4.766918 13 H 3.541402 3.929946 1.089061 2.190674 4.205053 14 H 2.190673 1.089061 3.929947 3.541403 2.501286 15 C 3.673084 3.847962 3.314793 3.378898 4.755448 16 H 4.186669 4.231111 3.109458 3.613371 5.273768 17 C 3.378999 3.314699 3.848032 3.673028 4.421945 18 H 3.613497 3.109384 4.231141 4.186627 4.605927 19 O 3.448863 3.786534 4.578747 3.936028 4.305831 20 O 3.936043 4.578645 3.786668 3.448767 4.883625 21 C 3.828393 4.575516 4.575652 3.828356 4.632877 22 H 4.906960 5.605970 5.606106 4.906919 5.677419 23 H 3.427422 4.475857 4.476004 3.427417 4.035894 6 7 8 9 10 6 H 0.000000 7 H 2.883468 0.000000 8 H 2.270666 1.773381 0.000000 9 C 3.204719 3.706474 3.686264 0.000000 10 H 4.120235 4.767104 4.746459 1.087495 0.000000 11 C 3.686420 3.226369 3.204625 1.461772 2.181272 12 H 4.746646 4.141967 4.120155 2.181271 2.445868 13 H 4.203433 2.501215 2.504496 3.444572 4.301473 14 H 2.504419 4.205208 4.203282 2.128100 2.495489 15 C 3.344084 4.421772 2.851017 3.783752 4.438025 16 H 4.101306 4.605738 3.199625 3.832185 4.408067 17 C 2.851359 4.755358 3.343817 3.514450 4.050614 18 H 3.199999 5.273737 4.101056 3.232443 3.513075 19 O 2.538463 4.883540 3.426140 4.400923 5.045720 20 O 3.426292 4.305587 2.538189 4.772599 5.582499 21 C 2.968498 4.632698 2.968363 5.131043 5.935600 22 H 3.995276 5.677224 3.995143 6.139287 6.881512 23 H 2.554194 4.035727 2.554197 5.212060 6.125000 11 12 13 14 15 11 C 0.000000 12 H 1.087495 0.000000 13 H 2.128100 2.495488 0.000000 14 H 3.444572 4.301472 5.018751 0.000000 15 C 3.514548 4.050799 3.723352 4.539753 0.000000 16 H 3.232566 3.513311 3.297736 5.041786 1.068406 17 C 3.783794 4.438123 4.539893 3.723171 1.344421 18 H 3.832180 4.408098 5.041866 3.297585 2.244531 19 O 4.772643 5.582593 5.272773 4.011847 2.260976 20 O 4.401039 5.045927 4.012104 5.272585 1.405855 21 C 5.131128 5.935755 5.020691 5.020441 2.290941 22 H 6.139375 6.881679 5.975595 5.975335 2.984963 23 H 5.212142 6.125141 4.925562 4.925301 3.011898 16 17 18 19 20 16 H 0.000000 17 C 2.244531 0.000000 18 H 2.898220 1.068406 0.000000 19 O 3.322648 1.405854 2.068935 0.000000 20 O 2.068936 2.260976 3.322649 2.332293 0.000000 21 C 3.262922 2.290940 3.262922 1.457407 1.457407 22 H 3.892194 2.984963 3.892195 2.083685 2.083686 23 H 3.915226 3.011896 3.915223 2.083654 2.083654 21 22 23 21 C 0.000000 22 H 1.097880 0.000000 23 H 1.097073 1.863976 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): 1.8077813 0.7836714 0.7482855 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 363.2354290859 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.583055678731E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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 -0.000030877 -0.000007050 -0.000144396 2 6 -0.000193581 0.000019590 -0.000034660 3 6 -0.000193743 -0.000019549 -0.000034432 4 6 -0.000030801 0.000007139 -0.000144471 5 1 0.000013180 0.000002319 -0.000018310 6 1 -0.000014598 0.000001822 -0.000022969 7 1 0.000013241 -0.000002324 -0.000018370 8 1 -0.000014655 -0.000001843 -0.000023005 9 6 -0.000324651 -0.000013668 0.000091963 10 1 -0.000031378 0.000002980 0.000023611 11 6 -0.000324818 0.000013722 0.000092073 12 1 -0.000031389 -0.000002992 0.000023659 13 1 -0.000015331 -0.000001984 -0.000002204 14 1 -0.000015302 0.000001986 -0.000002243 15 6 0.000120267 0.000000782 0.000126983 16 1 0.000007741 -0.000002293 0.000018376 17 6 0.000120291 -0.000000884 0.000127012 18 1 0.000007744 0.000002282 0.000018382 19 8 0.000297076 0.000006721 0.000007168 20 8 0.000297030 -0.000006762 0.000007104 21 6 0.000294308 0.000000004 -0.000066434 22 1 0.000014069 0.000000001 -0.000014032 23 1 0.000036176 0.000000003 -0.000010808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324818 RMS 0.000099836 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 = 0.000000012 at pt 9 Maximum DWI gradient std dev = 0.022499964 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 11.59466 # 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 -0.935347 -0.771281 1.460205 2 6 0 -1.709256 -1.420509 0.352512 3 6 0 -1.709393 1.420526 0.352439 4 6 0 -0.935302 0.771432 1.460082 5 1 0 -1.329186 -1.138202 2.430760 6 1 0 0.115705 -1.135195 1.402726 7 1 0 -1.328907 1.138527 2.430664 8 1 0 0.115761 1.135282 1.402318 9 6 0 -2.352953 -0.730935 -0.601257 10 1 0 -2.905721 -1.223028 -1.398103 11 6 0 -2.353052 0.730840 -0.601275 12 1 0 -2.905937 1.222838 -1.398099 13 1 0 -1.708196 2.509387 0.373229 14 1 0 -1.707912 -2.509369 0.373332 15 6 0 1.129089 0.672194 -1.206082 16 1 0 0.608607 1.449070 -1.722908 17 6 0 1.129078 -0.672225 -1.206071 18 1 0 0.608582 -1.449100 -1.722883 19 8 0 2.038509 -1.166156 -0.254559 20 8 0 2.038524 1.166125 -0.254573 21 6 0 2.662589 -0.000016 0.357598 22 1 0 3.729149 -0.000025 0.097249 23 1 0 2.424362 -0.000008 1.428496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499138 0.000000 3 C 2.574939 2.841035 0.000000 4 C 1.542713 2.574940 1.499138 0.000000 5 H 1.109827 2.131493 3.318293 2.178087 0.000000 6 H 1.113755 2.124814 3.311465 2.177874 1.773295 7 H 2.178083 3.318440 2.131505 1.109825 2.276729 8 H 2.177880 3.311321 2.124805 1.113758 2.883452 9 C 2.502171 1.341467 2.439772 2.918211 3.226002 10 H 3.500910 2.129596 3.388801 4.003703 4.141600 11 C 2.918211 2.439772 1.341467 2.502170 3.706057 12 H 4.003703 3.388800 2.129596 3.500910 4.766636 13 H 3.541412 3.929950 1.089060 2.190685 4.204996 14 H 2.190685 1.089060 3.929951 3.541413 2.501308 15 C 3.668052 3.855492 3.323548 3.373424 4.748397 16 H 4.176836 4.232533 3.111431 3.601982 5.263266 17 C 3.373528 3.323439 3.855577 3.667994 4.414378 18 H 3.602111 3.111342 4.232579 4.176793 4.593947 19 O 3.455454 3.805124 4.594142 3.941800 4.307329 20 O 3.941817 4.594027 3.805268 3.455353 4.884917 21 C 3.841320 4.596831 4.596977 3.841279 4.639799 22 H 4.920367 5.626649 5.626795 4.920321 5.685725 23 H 3.447248 4.501373 4.501527 3.447240 4.048351 6 7 8 9 10 6 H 0.000000 7 H 2.883292 0.000000 8 H 2.270477 1.773293 0.000000 9 C 3.205253 3.706225 3.686682 0.000000 10 H 4.120846 4.766837 4.746929 1.087507 0.000000 11 C 3.686851 3.226102 3.205152 1.461776 2.181279 12 H 4.747132 4.141686 4.120760 2.181279 2.445865 13 H 4.203506 2.501231 2.504797 3.444564 4.301465 14 H 2.504713 4.205164 4.203342 2.128081 2.495476 15 C 3.331588 4.414197 2.836378 3.802525 4.461886 16 H 4.085457 4.593752 3.179371 3.844653 4.426749 17 C 2.836738 4.748300 3.331304 3.534655 4.076747 18 H 3.179762 5.263233 4.085191 3.247228 3.536512 19 O 2.538646 4.884820 3.426196 4.426573 5.075070 20 O 3.426360 4.307069 2.538358 4.796258 5.609035 21 C 2.977842 4.639603 2.977697 5.158421 5.965260 22 H 4.006227 5.685512 4.006083 6.165557 6.910377 23 H 2.572783 4.048163 2.572782 5.241840 6.155910 11 12 13 14 15 11 C 0.000000 12 H 1.087507 0.000000 13 H 2.128080 2.495475 0.000000 14 H 3.444564 4.301465 5.018756 0.000000 15 C 3.534761 4.076948 3.730909 4.545929 0.000000 16 H 3.247358 3.536764 3.299338 5.042789 1.068432 17 C 3.802578 4.462004 4.546093 3.730701 1.344419 18 H 3.844661 4.426802 5.042892 3.299156 2.244526 19 O 4.796312 5.609145 5.285974 4.029161 2.260967 20 O 4.426693 5.075289 4.029441 5.285765 1.405849 21 C 5.158512 5.965428 5.039951 5.039681 2.290980 22 H 6.165652 6.910558 5.994833 5.994553 2.985107 23 H 5.241927 6.156060 4.948604 4.948329 3.011742 16 17 18 19 20 16 H 0.000000 17 C 2.244527 0.000000 18 H 2.898170 1.068432 0.000000 19 O 3.322660 1.405847 2.068991 0.000000 20 O 2.068992 2.260967 3.322660 2.332281 0.000000 21 C 3.263005 2.290979 3.263004 1.457428 1.457428 22 H 3.892381 2.985107 3.892382 2.083721 2.083722 23 H 3.915117 3.011740 3.915114 2.083617 2.083617 21 22 23 21 C 0.000000 22 H 1.097876 0.000000 23 H 1.097075 1.864051 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): 1.8144141 0.7783873 0.7423524 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 362.9516248323 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.583658414322E-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=3.85D-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 -0.000027735 -0.000007126 -0.000134073 2 6 -0.000176034 0.000020398 -0.000033350 3 6 -0.000176200 -0.000020352 -0.000033098 4 6 -0.000027686 0.000007216 -0.000134135 5 1 0.000012437 0.000002355 -0.000018128 6 1 -0.000014559 0.000001760 -0.000020888 7 1 0.000012493 -0.000002362 -0.000018187 8 1 -0.000014620 -0.000001778 -0.000020918 9 6 -0.000293786 -0.000014263 0.000088318 10 1 -0.000027638 0.000003078 0.000023101 11 6 -0.000293955 0.000014319 0.000088429 12 1 -0.000027646 -0.000003090 0.000023151 13 1 -0.000013790 -0.000002057 -0.000002119 14 1 -0.000013762 0.000002061 -0.000002162 15 6 0.000112035 0.000000732 0.000113932 16 1 0.000007590 -0.000002178 0.000016539 17 6 0.000112048 -0.000000844 0.000113981 18 1 0.000007592 0.000002167 0.000016548 19 8 0.000267524 0.000006486 0.000007386 20 8 0.000267481 -0.000006532 0.000007299 21 6 0.000263818 0.000000008 -0.000058960 22 1 0.000011847 0.000000002 -0.000012259 23 1 0.000032544 0.000000002 -0.000010408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293955 RMS 0.000090596 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.025308193 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 11.85238 # 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 -0.936510 -0.771281 1.453752 2 6 0 -1.717913 -1.420509 0.351342 3 6 0 -1.718062 1.420529 0.351279 4 6 0 -0.936462 0.771434 1.453627 5 1 0 -1.323985 -1.138137 2.426911 6 1 0 0.114206 -1.135123 1.389700 7 1 0 -1.323684 1.138467 2.426818 8 1 0 0.114263 1.135208 1.389273 9 6 0 -2.368624 -0.730936 -0.597651 10 1 0 -2.927054 -1.223025 -1.390557 11 6 0 -2.368732 0.730844 -0.597662 12 1 0 -2.927287 1.222840 -1.390539 13 1 0 -1.716606 2.509391 0.371948 14 1 0 -1.716299 -2.509371 0.372030 15 6 0 1.134518 0.672190 -1.200764 16 1 0 0.611334 1.449040 -1.714945 17 6 0 1.134508 -0.672227 -1.200749 18 1 0 0.611311 -1.449080 -1.714914 19 8 0 2.048949 -1.166151 -0.254061 20 8 0 2.048963 1.166119 -0.254079 21 6 0 2.676194 -0.000015 0.354911 22 1 0 3.741406 -0.000024 0.089126 23 1 0 2.443289 -0.000005 1.426981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499132 0.000000 3 C 2.574938 2.841039 0.000000 4 C 1.542715 2.574939 1.499131 0.000000 5 H 1.109846 2.131408 3.318180 2.178053 0.000000 6 H 1.113772 2.125157 3.311629 2.177832 1.773192 7 H 2.178049 3.318339 2.131421 1.109844 2.276604 8 H 2.177839 3.311474 2.125148 1.113775 2.883288 9 C 2.502167 1.341464 2.439775 2.918209 3.225688 10 H 3.500920 2.129609 3.388811 4.003712 4.141268 11 C 2.918209 2.439774 1.341464 2.502166 3.705757 12 H 4.003712 3.388810 2.129609 3.500919 4.766311 13 H 3.541421 3.929955 1.089059 2.190696 4.204936 14 H 2.190696 1.089059 3.929955 3.541423 2.501345 15 C 3.663225 3.863261 3.332576 3.368174 4.741471 16 H 4.167288 4.234294 3.113869 3.590915 5.252991 17 C 3.368279 3.332449 3.863364 3.663166 4.406947 18 H 3.591045 3.113762 4.234358 4.167245 4.582223 19 O 3.462010 3.823671 4.609526 3.947545 4.308721 20 O 3.947563 4.609396 3.823828 3.461907 4.886111 21 C 3.854080 4.618007 4.618165 3.854036 4.646497 22 H 4.933553 5.647186 5.647344 4.933504 5.693745 23 H 3.466789 4.526636 4.526798 3.466777 4.060487 6 7 8 9 10 6 H 0.000000 7 H 2.883115 0.000000 8 H 2.270331 1.773189 0.000000 9 C 3.205836 3.705939 3.687152 0.000000 10 H 4.121508 4.766529 4.747455 1.087518 0.000000 11 C 3.687334 3.225796 3.205727 1.461780 2.181287 12 H 4.747674 4.141362 4.121415 2.181287 2.445865 13 H 4.203591 2.501262 2.505077 3.444556 4.301458 14 H 2.504987 4.205118 4.203414 2.128061 2.495461 15 C 3.319325 4.406758 2.821984 3.821585 4.486004 16 H 4.069872 4.582024 3.159389 3.857563 4.445825 17 C 2.822360 4.741367 3.319026 3.555152 4.103132 18 H 3.159796 5.252955 4.069591 3.262517 3.560384 19 O 2.538926 4.886003 3.426340 4.452238 5.104456 20 O 3.426516 4.308447 2.538627 4.819952 5.635631 21 C 2.987146 4.646284 2.986993 5.185732 5.994898 22 H 4.017029 5.693514 4.016877 6.191799 6.939277 23 H 2.591237 4.060280 2.591234 5.271424 6.186670 11 12 13 14 15 11 C 0.000000 12 H 1.087519 0.000000 13 H 2.128060 2.495461 0.000000 14 H 3.444556 4.301458 5.018762 0.000000 15 C 3.555268 4.103351 3.738667 4.552270 0.000000 16 H 3.262656 3.560653 3.301328 5.044042 1.068457 17 C 3.821651 4.486143 4.552463 3.738426 1.344417 18 H 3.857587 4.445902 5.044173 3.301108 2.244523 19 O 4.820017 5.635760 5.299142 4.046396 2.260958 20 O 4.452364 5.104687 4.046702 5.298909 1.405840 21 C 5.185830 5.995079 5.059061 5.058770 2.291015 22 H 6.191901 6.939473 6.013905 6.013602 2.985223 23 H 5.271515 6.186830 4.971407 4.971117 3.011606 16 17 18 19 20 16 H 0.000000 17 C 2.244523 0.000000 18 H 2.898120 1.068457 0.000000 19 O 3.322671 1.405839 2.069044 0.000000 20 O 2.069045 2.260958 3.322672 2.332270 0.000000 21 C 3.263083 2.291014 3.263082 1.457449 1.457449 22 H 3.892533 2.985223 3.892534 2.083757 2.083757 23 H 3.915034 3.011604 3.915030 2.083579 2.083579 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.097077 1.864126 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): 1.8210993 0.7731297 0.7364718 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 362.6683079983 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.584203003054E-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=1.18D-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 -0.000026670 -0.000007105 -0.000121954 2 6 -0.000159831 0.000020881 -0.000030936 3 6 -0.000159994 -0.000020830 -0.000030664 4 6 -0.000026640 0.000007197 -0.000121998 5 1 0.000011403 0.000002352 -0.000017644 6 1 -0.000014508 0.000001689 -0.000018655 7 1 0.000011451 -0.000002362 -0.000017703 8 1 -0.000014572 -0.000001704 -0.000018680 9 6 -0.000263458 -0.000014640 0.000084304 10 1 -0.000023975 0.000003127 0.000022348 11 6 -0.000263633 0.000014700 0.000084412 12 1 -0.000023981 -0.000003142 0.000022402 13 1 -0.000012395 -0.000002102 -0.000001945 14 1 -0.000012367 0.000002107 -0.000001990 15 6 0.000105398 0.000000690 0.000099195 16 1 0.000007518 -0.000002001 0.000014440 17 6 0.000105418 -0.000000816 0.000099243 18 1 0.000007519 0.000001989 0.000014454 19 8 0.000240095 0.000006037 0.000006468 20 8 0.000240059 -0.000006081 0.000006354 21 6 0.000234276 0.000000009 -0.000051336 22 1 0.000010085 -0.000000001 -0.000010437 23 1 0.000028803 0.000000005 -0.000009676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263633 RMS 0.000081633 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 = 0.000000012 at pt 8 Maximum DWI gradient std dev = 0.028171773 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 12.11009 # 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 -0.937772 -0.771281 1.447320 2 6 0 -1.726615 -1.420510 0.350230 3 6 0 -1.726777 1.420533 0.350179 4 6 0 -0.937722 0.771435 1.447194 5 1 0 -1.318905 -1.138065 2.423031 6 1 0 0.112558 -1.135069 1.376753 7 1 0 -1.318584 1.138398 2.422941 8 1 0 0.112615 1.135152 1.376306 9 6 0 -2.384349 -0.730936 -0.593905 10 1 0 -2.948420 -1.223024 -1.382824 11 6 0 -2.384466 0.730849 -0.593908 12 1 0 -2.948672 1.222843 -1.382788 13 1 0 -1.725025 2.509396 0.370697 14 1 0 -1.724691 -2.509373 0.370755 15 6 0 1.140243 0.672186 -1.195703 16 1 0 0.614530 1.449011 -1.707387 17 6 0 1.140234 -0.672231 -1.195685 18 1 0 0.614508 -1.449061 -1.707348 19 8 0 2.059390 -1.166148 -0.253586 20 8 0 2.059402 1.166113 -0.253610 21 6 0 2.689625 -0.000014 0.352346 22 1 0 3.753532 -0.000023 0.081404 23 1 0 2.461773 -0.000002 1.425502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499126 0.000000 3 C 2.574936 2.841043 0.000000 4 C 1.542717 2.574938 1.499125 0.000000 5 H 1.109867 2.131315 3.318056 2.178015 0.000000 6 H 1.113784 2.125507 3.311813 2.177799 1.773075 7 H 2.178010 3.318227 2.131329 1.109865 2.276463 8 H 2.177807 3.311647 2.125498 1.113787 2.883123 9 C 2.502162 1.341461 2.439777 2.918207 3.225341 10 H 3.500927 2.129621 3.388820 4.003720 4.140901 11 C 2.918207 2.439777 1.341461 2.502161 3.705425 12 H 4.003719 3.388819 2.129621 3.500927 4.765951 13 H 3.541430 3.929959 1.089058 2.190707 4.204875 14 H 2.190707 1.089058 3.929960 3.541432 2.501396 15 C 3.658868 3.871454 3.342092 3.363434 4.734940 16 H 4.158307 4.236614 3.117067 3.580499 5.243232 17 C 3.363539 3.341945 3.871577 3.658809 4.399940 18 H 3.580627 3.116937 4.236697 4.158264 4.571087 19 O 3.468714 3.842281 4.624987 3.953423 4.310214 20 O 3.953443 4.624842 3.842453 3.468610 4.887392 21 C 3.866759 4.639072 4.639242 3.866714 4.653086 22 H 4.946604 5.667633 5.667805 4.946554 5.701577 23 H 3.486008 4.551554 4.551724 3.485994 4.072319 6 7 8 9 10 6 H 0.000000 7 H 2.882938 0.000000 8 H 2.270221 1.773072 0.000000 9 C 3.206456 3.705620 3.687661 0.000000 10 H 4.122207 4.766185 4.748023 1.087529 0.000000 11 C 3.687856 3.225457 3.206339 1.461785 2.181296 12 H 4.748258 4.141001 4.122107 2.181296 2.445867 13 H 4.203687 2.501307 2.505337 3.444549 4.301452 14 H 2.505240 4.205070 4.203497 2.128040 2.495445 15 C 3.307542 4.399746 2.808129 3.841049 4.510432 16 H 4.054795 4.570888 3.139998 3.871083 4.465392 17 C 2.808518 4.734830 3.307230 3.576068 4.129828 18 H 3.140417 5.243193 4.054501 3.278505 3.584810 19 O 2.539512 4.887273 3.426727 4.477950 5.133865 20 O 3.426911 4.309928 2.539205 4.843709 5.662277 21 C 2.996503 4.652858 2.996345 5.212950 6.024460 22 H 4.027772 5.701330 4.027614 6.218027 6.968203 23 H 2.609514 4.072093 2.609510 5.300676 6.217127 11 12 13 14 15 11 C 0.000000 12 H 1.087529 0.000000 13 H 2.128039 2.495444 0.000000 14 H 3.444548 4.301451 5.018768 0.000000 15 C 3.576195 4.130067 3.746826 4.558942 0.000000 16 H 3.278653 3.585098 3.303992 5.045734 1.068481 17 C 3.841129 4.510595 4.559168 3.746548 1.344417 18 H 3.871124 4.465497 5.045896 3.303729 2.244520 19 O 4.843786 5.662425 5.312357 4.063659 2.260948 20 O 4.478082 5.134108 4.063995 5.312098 1.405830 21 C 5.213056 6.024655 5.078052 5.077737 2.291047 22 H 6.218138 6.968415 6.032865 6.032536 2.985322 23 H 5.300773 6.217296 4.993894 4.993588 3.011478 16 17 18 19 20 16 H 0.000000 17 C 2.244520 0.000000 18 H 2.898072 1.068481 0.000000 19 O 3.322681 1.405828 2.069094 0.000000 20 O 2.069095 2.260948 3.322682 2.332261 0.000000 21 C 3.263157 2.291046 3.263157 1.457469 1.457470 22 H 3.892661 2.985323 3.892663 2.083791 2.083791 23 H 3.914964 3.011475 3.914961 2.083542 2.083542 21 22 23 21 C 0.000000 22 H 1.097865 0.000000 23 H 1.097078 1.864200 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): 1.8277568 0.7678585 0.7306195 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 362.3817266862 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.584690843717E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000026803 -0.000007001 -0.000108748 2 6 -0.000144616 0.000021050 -0.000027767 3 6 -0.000144780 -0.000020993 -0.000027471 4 6 -0.000026794 0.000007092 -0.000108778 5 1 0.000010200 0.000002319 -0.000016930 6 1 -0.000014403 0.000001618 -0.000016380 7 1 0.000010244 -0.000002331 -0.000016987 8 1 -0.000014467 -0.000001630 -0.000016400 9 6 -0.000233833 -0.000014784 0.000079823 10 1 -0.000020438 0.000003133 0.000021378 11 6 -0.000234006 0.000014844 0.000079928 12 1 -0.000020440 -0.000003148 0.000021433 13 1 -0.000011112 -0.000002116 -0.000001703 14 1 -0.000011084 0.000002123 -0.000001751 15 6 0.000099584 0.000000650 0.000083583 16 1 0.000007441 -0.000001766 0.000012194 17 6 0.000099596 -0.000000783 0.000083646 18 1 0.000007444 0.000001754 0.000012210 19 8 0.000214356 0.000005400 0.000004903 20 8 0.000214322 -0.000005450 0.000004761 21 6 0.000205812 0.000000015 -0.000043665 22 1 0.000008733 0.000000000 -0.000008634 23 1 0.000025043 0.000000005 -0.000008644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234006 RMS 0.000072955 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.031143679 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.36781 # 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 -0.939211 -0.771281 1.440979 2 6 0 -1.735402 -1.420510 0.349219 3 6 0 -1.735580 1.420537 0.349183 4 6 0 -0.939161 0.771437 1.440852 5 1 0 -1.314054 -1.137986 2.419179 6 1 0 0.110687 -1.135029 1.363976 7 1 0 -1.313712 1.138322 2.419094 8 1 0 0.110742 1.135112 1.363510 9 6 0 -2.400116 -0.730936 -0.590009 10 1 0 -2.969774 -1.223022 -1.374918 11 6 0 -2.400244 0.730855 -0.590002 12 1 0 -2.970048 1.222849 -1.374863 13 1 0 -1.733505 2.509401 0.369526 14 1 0 -1.733141 -2.509374 0.369556 15 6 0 1.146361 0.672182 -1.191006 16 1 0 0.618332 1.448982 -1.700387 17 6 0 1.146352 -0.672237 -1.190984 18 1 0 0.618311 -1.449046 -1.700338 19 8 0 2.069859 -1.166145 -0.253166 20 8 0 2.069870 1.166108 -0.253198 21 6 0 2.702854 -0.000013 0.349936 22 1 0 3.765528 -0.000022 0.074225 23 1 0 2.479677 0.000003 1.424076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499119 0.000000 3 C 2.574934 2.841047 0.000000 4 C 1.542718 2.574936 1.499118 0.000000 5 H 1.109889 2.131217 3.317922 2.177973 0.000000 6 H 1.113790 2.125859 3.312012 2.177774 1.772949 7 H 2.177968 3.318105 2.131231 1.109887 2.276308 8 H 2.177782 3.311833 2.125848 1.113793 2.882959 9 C 2.502156 1.341457 2.439780 2.918204 3.224970 10 H 3.500933 2.129631 3.388830 4.003726 4.140509 11 C 2.918203 2.439779 1.341457 2.502155 3.705070 12 H 4.003725 3.388828 2.129630 3.500932 4.765565 13 H 3.541439 3.929964 1.089056 2.190717 4.204812 14 H 2.190717 1.089056 3.929965 3.541441 2.501458 15 C 3.655207 3.880234 3.352283 3.359454 4.729036 16 H 4.150143 4.239686 3.121290 3.571027 5.234247 17 C 3.359555 3.352111 3.880380 3.655149 4.393608 18 H 3.571150 3.121132 4.239793 4.150101 4.560834 19 O 3.475708 3.861034 4.640594 3.959561 4.311970 20 O 3.959581 4.640431 3.861224 3.475606 4.888905 21 C 3.879416 4.660035 4.660221 3.879369 4.659645 22 H 4.959580 5.688026 5.688215 4.959528 5.709284 23 H 3.504848 4.576032 4.576211 3.504831 4.083827 6 7 8 9 10 6 H 0.000000 7 H 2.882761 0.000000 8 H 2.270141 1.772945 0.000000 9 C 3.207098 3.705280 3.688195 0.000000 10 H 4.122927 4.765817 4.748617 1.087539 0.000000 11 C 3.688404 3.225095 3.206974 1.461791 2.181306 12 H 4.748868 4.140616 4.122820 2.181305 2.445871 13 H 4.203789 2.501362 2.505578 3.444541 4.301445 14 H 2.505473 4.205022 4.203585 2.128018 2.495426 15 C 3.296447 4.393412 2.795061 3.861015 4.535217 16 H 4.040437 4.560639 3.121478 3.885359 4.485537 17 C 2.795460 4.728921 3.296125 3.597507 4.156885 18 H 3.121908 5.234205 4.040131 3.295363 3.609895 19 O 2.540565 4.888772 3.427472 4.503726 5.163281 20 O 3.427664 4.311675 2.540254 4.867545 5.688956 21 C 3.005972 4.659401 3.005809 5.240043 6.053890 22 H 4.038510 5.709021 4.038348 6.244247 6.997145 23 H 2.627551 4.083581 2.627546 5.329465 6.247134 11 12 13 14 15 11 C 0.000000 12 H 1.087539 0.000000 13 H 2.128018 2.495425 0.000000 14 H 3.444540 4.301444 5.018775 0.000000 15 C 3.597645 4.157145 3.755564 4.566091 0.000000 16 H 3.295521 3.610204 3.307592 5.048036 1.068504 17 C 3.861112 4.535406 4.566353 3.755242 1.344419 18 H 3.885419 4.485674 5.048234 3.307278 2.244518 19 O 4.867637 5.689126 5.325689 4.081036 2.260938 20 O 4.503865 5.163538 4.081407 5.325400 1.405816 21 C 5.240158 6.054101 5.096942 5.096600 2.291074 22 H 6.244367 6.997375 6.051758 6.051399 2.985416 23 H 5.329567 6.247313 5.015980 5.015658 3.011348 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.898027 1.068504 0.000000 19 O 3.322690 1.405814 2.069138 0.000000 20 O 2.069139 2.260938 3.322690 2.332254 0.000000 21 C 3.263226 2.291073 3.263225 1.457490 1.457491 22 H 3.892776 2.985416 3.892778 2.083824 2.083824 23 H 3.914897 3.011345 3.914893 2.083505 2.083505 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097080 1.864273 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): 1.8343107 0.7625435 0.7247788 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 362.0888564899 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.585123707264E-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 -0.000027321 -0.000006844 -0.000095217 2 6 -0.000130100 0.000020940 -0.000024205 3 6 -0.000130256 -0.000020878 -0.000023889 4 6 -0.000027324 0.000006938 -0.000095237 5 1 0.000008953 0.000002265 -0.000016071 6 1 -0.000014213 0.000001555 -0.000014162 7 1 0.000008995 -0.000002280 -0.000016131 8 1 -0.000014281 -0.000001566 -0.000014180 9 6 -0.000205153 -0.000014718 0.000074878 10 1 -0.000017070 0.000003100 0.000020234 11 6 -0.000205331 0.000014779 0.000074983 12 1 -0.000017071 -0.000003117 0.000020292 13 1 -0.000009912 -0.000002105 -0.000001426 14 1 -0.000009887 0.000002111 -0.000001478 15 6 0.000093908 0.000000602 0.000067959 16 1 0.000007294 -0.000001490 0.000009916 17 6 0.000093911 -0.000000747 0.000068037 18 1 0.000007298 0.000001477 0.000009931 19 8 0.000189957 0.000004626 0.000003149 20 8 0.000189926 -0.000004669 0.000002982 21 6 0.000178596 0.000000016 -0.000036076 22 1 0.000007725 -0.000000001 -0.000006914 23 1 0.000021357 0.000000006 -0.000007375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205331 RMS 0.000064597 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.034326767 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 12.62551 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940877 -0.771281 1.434780 2 6 0 -1.744303 -1.420511 0.348344 3 6 0 -1.744499 1.420542 0.348325 4 6 0 -0.940826 0.771438 1.434653 5 1 0 -1.309491 -1.137904 2.415401 6 1 0 0.108546 -1.135000 1.351429 7 1 0 -1.309127 1.138241 2.415322 8 1 0 0.108599 1.135083 1.350942 9 6 0 -2.415918 -0.730936 -0.585956 10 1 0 -2.991081 -1.223021 -1.366853 11 6 0 -2.416057 0.730861 -0.585938 12 1 0 -2.991379 1.222856 -1.366776 13 1 0 -1.742084 2.509406 0.368475 14 1 0 -1.741686 -2.509375 0.368472 15 6 0 1.152946 0.672178 -1.186765 16 1 0 0.622854 1.448953 -1.694081 17 6 0 1.152938 -0.672244 -1.186737 18 1 0 0.622834 -1.449033 -1.694019 19 8 0 2.080370 -1.166144 -0.252822 20 8 0 2.080380 1.166105 -0.252863 21 6 0 2.715840 -0.000012 0.347723 22 1 0 3.777386 -0.000022 0.067722 23 1 0 2.496863 0.000009 1.422729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574932 2.841052 0.000000 4 C 1.542719 2.574934 1.499111 0.000000 5 H 1.109913 2.131116 3.317782 2.177927 0.000000 6 H 1.113790 2.126205 3.312218 2.177755 1.772816 7 H 2.177922 3.317980 2.131131 1.109911 2.276145 8 H 2.177763 3.312025 2.126193 1.113794 2.882798 9 C 2.502148 1.341453 2.439782 2.918199 3.224585 10 H 3.500937 2.129638 3.388839 4.003730 4.140102 11 C 2.918199 2.439782 1.341453 2.502147 3.704700 12 H 4.003730 3.388838 2.129638 3.500936 4.765165 13 H 3.541447 3.929969 1.089054 2.190727 4.204749 14 H 2.190726 1.089054 3.929970 3.541449 2.501529 15 C 3.652420 3.889725 3.363293 3.356422 4.723939 16 H 4.143001 4.243672 3.126753 3.562737 5.226244 17 C 3.356519 3.363091 3.889898 3.652362 4.388143 18 H 3.562853 3.126562 4.243806 4.142959 4.551704 19 O 3.483081 3.879978 4.656387 3.966033 4.314090 20 O 3.966055 4.656203 3.880188 3.482981 4.890738 21 C 3.892059 4.680886 4.681088 3.892011 4.666196 22 H 4.972494 5.708379 5.708585 4.972441 5.716878 23 H 3.523221 4.599964 4.600153 3.523201 4.094945 6 7 8 9 10 6 H 0.000000 7 H 2.882585 0.000000 8 H 2.270084 1.772812 0.000000 9 C 3.207748 3.704926 3.688738 0.000000 10 H 4.123651 4.765436 4.749220 1.087549 0.000000 11 C 3.688963 3.224719 3.207614 1.461796 2.181315 12 H 4.749490 4.140217 4.123537 2.181315 2.445877 13 H 4.203895 2.501425 2.505800 3.444533 4.301439 14 H 2.505687 4.204975 4.203675 2.127997 2.495406 15 C 3.286197 4.387944 2.782966 3.881558 4.560392 16 H 4.026966 4.551515 3.104051 3.900511 4.506334 17 C 2.783376 4.723818 3.285862 3.619546 4.184339 18 H 3.104490 5.226198 4.026646 3.313227 3.635725 19 O 2.542180 4.890590 3.428642 4.529568 5.192679 20 O 3.428843 4.313786 2.541864 4.891462 5.715646 21 C 3.015560 4.665934 3.015392 5.266967 6.083130 22 H 4.049254 5.716597 4.049088 6.270450 7.026086 23 H 2.645257 4.094676 2.645251 5.357659 6.276552 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 2.127996 2.495404 0.000000 14 H 3.444533 4.301438 5.018782 0.000000 15 C 3.619699 4.184624 3.765021 4.573832 0.000000 16 H 3.313399 3.636059 3.312345 5.051092 1.068526 17 C 3.881674 4.560612 4.574138 3.764648 1.344422 18 H 3.900594 4.506507 5.051332 3.311970 2.244519 19 O 4.891569 5.715842 5.339179 4.098583 2.260927 20 O 4.529715 5.192952 4.098994 5.338857 1.405798 21 C 5.267092 6.083358 5.115730 5.115356 2.291097 22 H 6.270582 7.026335 6.070604 6.070211 2.985511 23 H 5.357767 6.276742 5.037579 5.037237 3.011209 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 3.322697 1.405797 2.069176 0.000000 20 O 2.069177 2.260927 3.322697 2.332248 0.000000 21 C 3.263288 2.291096 3.263288 1.457511 1.457511 22 H 3.892885 2.985511 3.892887 2.083855 2.083856 23 H 3.914825 3.011207 3.914821 2.083470 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 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): 1.8406954 0.7571677 0.7189427 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 361.7876955875 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\exo\xlt15exots_irs2.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=911009. 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) = -0.585503844910E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000027535 -0.000006666 -0.000082091 2 6 -0.000116075 0.000020631 -0.000020615 3 6 -0.000116224 -0.000020565 -0.000020274 4 6 -0.000027539 0.000006764 -0.000082109 5 1 0.000007773 0.000002201 -0.000015169 6 1 -0.000013942 0.000001508 -0.000012084 7 1 0.000007817 -0.000002217 -0.000015237 8 1 -0.000014017 -0.000001520 -0.000012101 9 6 -0.000177702 -0.000014492 0.000069572 10 1 -0.000013910 0.000003040 0.000018986 11 6 -0.000177889 0.000014553 0.000069679 12 1 -0.000013908 -0.000003060 0.000019050 13 1 -0.000008774 -0.000002075 -0.000001140 14 1 -0.000008750 0.000002081 -0.000001195 15 6 0.000087846 0.000000552 0.000053106 16 1 0.000007030 -0.000001190 0.000007714 17 6 0.000087853 -0.000000702 0.000053188 18 1 0.000007033 0.000001178 0.000007733 19 8 0.000166653 0.000003760 0.000001592 20 8 0.000166621 -0.000003806 0.000001403 21 6 0.000152829 0.000000020 -0.000028715 22 1 0.000006974 -0.000000002 -0.000005333 23 1 0.000017835 0.000000007 -0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177889 RMS 0.000056614 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 = 0.000000010 at pt 28 Maximum DWI gradient std dev = 0.037930484 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.88321 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001376 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05312 -12.88321 2 -0.05308 -12.62551 3 -0.05304 -12.36781 4 -0.05299 -12.11009 5 -0.05293 -11.85238 6 -0.05287 -11.59466 7 -0.05281 -11.33695 8 -0.05273 -11.07924 9 -0.05266 -10.82154 10 -0.05257 -10.56386 11 -0.05248 -10.30619 12 -0.05238 -10.04854 13 -0.05227 -9.79090 14 -0.05215 -9.53328 15 -0.05202 -9.27565 16 -0.05187 -9.01803 17 -0.05171 -8.76041 18 -0.05152 -8.50277 19 -0.05132 -8.24513 20 -0.05109 -7.98748 21 -0.05083 -7.72983 22 -0.05053 -7.47217 23 -0.05020 -7.21450 24 -0.04983 -6.95684 25 -0.04941 -6.69918 26 -0.04893 -6.44152 27 -0.04839 -6.18386 28 -0.04778 -5.92621 29 -0.04710 -5.66855 30 -0.04633 -5.41088 31 -0.04547 -5.15322 32 -0.04450 -4.89555 33 -0.04341 -4.63787 34 -0.04220 -4.38019 35 -0.04084 -4.12251 36 -0.03933 -3.86482 37 -0.03766 -3.60714 38 -0.03581 -3.34944 39 -0.03377 -3.09175 40 -0.03152 -2.83406 41 -0.02907 -2.57637 42 -0.02639 -2.31869 43 -0.02350 -2.06101 44 -0.02040 -1.80335 45 -0.01710 -1.54569 46 -0.01364 -1.28805 47 -0.01011 -1.03042 48 -0.00663 -0.77280 49 -0.00345 -0.51520 50 -0.00101 -0.25762 51 0.00000 0.00000 52 -0.00127 0.25772 53 -0.00520 0.51538 54 -0.01140 0.77305 55 -0.01914 1.03070 56 -0.02780 1.28836 57 -0.03699 1.54603 58 -0.04639 1.80370 59 -0.05579 2.06137 60 -0.06497 2.31905 61 -0.07376 2.57674 62 -0.08195 2.83442 63 -0.08932 3.09209 64 -0.09566 3.34973 65 -0.10075 3.60728 66 -0.10440 3.86447 67 -0.10658 4.11993 68 -0.10763 4.37130 69 -0.10809 4.62505 70 -0.10821 4.85110 71 -0.10824 5.10515 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940877 -0.771281 1.434780 2 6 0 -1.744303 -1.420511 0.348344 3 6 0 -1.744499 1.420542 0.348325 4 6 0 -0.940826 0.771438 1.434653 5 1 0 -1.309491 -1.137904 2.415401 6 1 0 0.108546 -1.135000 1.351429 7 1 0 -1.309127 1.138241 2.415322 8 1 0 0.108599 1.135083 1.350942 9 6 0 -2.415918 -0.730936 -0.585956 10 1 0 -2.991081 -1.223021 -1.366853 11 6 0 -2.416057 0.730861 -0.585938 12 1 0 -2.991379 1.222856 -1.366776 13 1 0 -1.742084 2.509406 0.368475 14 1 0 -1.741686 -2.509375 0.368472 15 6 0 1.152946 0.672178 -1.186765 16 1 0 0.622854 1.448953 -1.694081 17 6 0 1.152938 -0.672244 -1.186737 18 1 0 0.622834 -1.449033 -1.694019 19 8 0 2.080370 -1.166144 -0.252822 20 8 0 2.080380 1.166105 -0.252863 21 6 0 2.715840 -0.000012 0.347723 22 1 0 3.777386 -0.000022 0.067722 23 1 0 2.496863 0.000009 1.422729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499112 0.000000 3 C 2.574932 2.841052 0.000000 4 C 1.542719 2.574934 1.499111 0.000000 5 H 1.109913 2.131116 3.317782 2.177927 0.000000 6 H 1.113790 2.126205 3.312218 2.177755 1.772816 7 H 2.177922 3.317980 2.131131 1.109911 2.276145 8 H 2.177763 3.312025 2.126193 1.113794 2.882798 9 C 2.502148 1.341453 2.439782 2.918199 3.224585 10 H 3.500937 2.129638 3.388839 4.003730 4.140102 11 C 2.918199 2.439782 1.341453 2.502147 3.704700 12 H 4.003730 3.388838 2.129638 3.500936 4.765165 13 H 3.541447 3.929969 1.089054 2.190727 4.204749 14 H 2.190726 1.089054 3.929970 3.541449 2.501529 15 C 3.652420 3.889725 3.363293 3.356422 4.723939 16 H 4.143001 4.243672 3.126753 3.562737 5.226244 17 C 3.356519 3.363091 3.889898 3.652362 4.388143 18 H 3.562853 3.126562 4.243806 4.142959 4.551704 19 O 3.483081 3.879978 4.656387 3.966033 4.314090 20 O 3.966055 4.656203 3.880188 3.482981 4.890738 21 C 3.892059 4.680886 4.681088 3.892011 4.666196 22 H 4.972494 5.708379 5.708585 4.972441 5.716878 23 H 3.523221 4.599964 4.600153 3.523201 4.094945 6 7 8 9 10 6 H 0.000000 7 H 2.882585 0.000000 8 H 2.270084 1.772812 0.000000 9 C 3.207748 3.704926 3.688738 0.000000 10 H 4.123651 4.765436 4.749220 1.087549 0.000000 11 C 3.688963 3.224719 3.207614 1.461796 2.181315 12 H 4.749490 4.140217 4.123537 2.181315 2.445877 13 H 4.203895 2.501425 2.505800 3.444533 4.301439 14 H 2.505687 4.204975 4.203675 2.127997 2.495406 15 C 3.286197 4.387944 2.782966 3.881558 4.560392 16 H 4.026966 4.551515 3.104051 3.900511 4.506334 17 C 2.783376 4.723818 3.285862 3.619546 4.184339 18 H 3.104490 5.226198 4.026646 3.313227 3.635725 19 O 2.542180 4.890590 3.428642 4.529568 5.192679 20 O 3.428843 4.313786 2.541864 4.891462 5.715646 21 C 3.015560 4.665934 3.015392 5.266967 6.083130 22 H 4.049254 5.716597 4.049088 6.270450 7.026086 23 H 2.645257 4.094676 2.645251 5.357659 6.276552 11 12 13 14 15 11 C 0.000000 12 H 1.087549 0.000000 13 H 2.127996 2.495404 0.000000 14 H 3.444533 4.301438 5.018782 0.000000 15 C 3.619699 4.184624 3.765021 4.573832 0.000000 16 H 3.313399 3.636059 3.312345 5.051092 1.068526 17 C 3.881674 4.560612 4.574138 3.764648 1.344422 18 H 3.900594 4.506507 5.051332 3.311970 2.244519 19 O 4.891569 5.715842 5.339179 4.098583 2.260927 20 O 4.529715 5.192952 4.098994 5.338857 1.405798 21 C 5.267092 6.083358 5.115730 5.115356 2.291097 22 H 6.270582 7.026335 6.070604 6.070211 2.985511 23 H 5.357767 6.276742 5.037579 5.037237 3.011209 16 17 18 19 20 16 H 0.000000 17 C 2.244519 0.000000 18 H 2.897987 1.068526 0.000000 19 O 3.322697 1.405797 2.069176 0.000000 20 O 2.069177 2.260927 3.322697 2.332248 0.000000 21 C 3.263288 2.291096 3.263288 1.457511 1.457511 22 H 3.892885 2.985511 3.892887 2.083855 2.083856 23 H 3.914825 3.011207 3.914821 2.083470 2.083470 21 22 23 21 C 0.000000 22 H 1.097853 0.000000 23 H 1.097082 1.864345 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): 1.8406954 0.7571677 0.7189427 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 Alpha occ. eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 Alpha occ. eigenvalues -- -0.65985 -0.63995 -0.63051 -0.58808 -0.58303 Alpha occ. eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 Alpha occ. eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 Alpha occ. eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32207 Alpha virt. eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 Alpha virt. eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 Alpha virt. eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 Alpha virt. eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 Alpha virt. eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 Alpha virt. eigenvalues -- 0.24225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.261013 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.120625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120625 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.261022 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851400 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862478 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851389 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.177684 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859817 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177683 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859816 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867349 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867348 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.017783 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.808441 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.017773 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808442 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 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 O 6.402993 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.402995 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801858 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868004 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870987 Mulliken charges: 1 1 C -0.261013 2 C -0.120625 3 C -0.120625 4 C -0.261022 5 H 0.137525 6 H 0.148600 7 H 0.137522 8 H 0.148611 9 C -0.177684 10 H 0.140183 11 C -0.177683 12 H 0.140184 13 H 0.132651 14 H 0.132652 15 C -0.017783 16 H 0.191559 17 C -0.017773 18 H 0.191558 19 O -0.402993 20 O -0.402995 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025112 2 C 0.012026 3 C 0.012026 4 C 0.025111 9 C -0.037501 11 C -0.037499 15 C 0.173776 17 C 0.173785 19 O -0.402993 20 O -0.402995 21 C 0.459151 APT charges: 1 1 C -0.261013 2 C -0.120625 3 C -0.120625 4 C -0.261022 5 H 0.137525 6 H 0.148600 7 H 0.137522 8 H 0.148611 9 C -0.177684 10 H 0.140183 11 C -0.177683 12 H 0.140184 13 H 0.132651 14 H 0.132652 15 C -0.017783 16 H 0.191559 17 C -0.017773 18 H 0.191558 19 O -0.402993 20 O -0.402995 21 C 0.198142 22 H 0.131996 23 H 0.129013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025112 2 C 0.012026 3 C 0.012026 4 C 0.025111 9 C -0.037501 11 C -0.037499 15 C 0.173776 17 C 0.173785 19 O -0.402993 20 O -0.402995 21 C 0.459151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2787 Y= 0.0000 Z= 0.3676 Tot= 0.4612 N-N= 3.617876955875D+02 E-N=-6.474835254374D+02 KE=-3.714473117068D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.004 -0.001 77.619 24.842 0.000 50.932 This type of calculation cannot be archived. I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:18:41 2018.