Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4152. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2 \Exo\hnt14_IRCexotsPM6I.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36181 -0.0013 0.35844 C -0.62793 -0.69883 -0.99742 C -0.6282 0.70206 -0.99482 H -2.22024 -0.00282 1.44684 H -0.3668 -1.41382 -1.75421 H -0.36817 1.41942 -1.74988 H -3.40336 -0.00134 0.01025 O -1.69781 1.16491 -0.19685 O -1.69654 -1.16518 -0.20041 C 2.02445 -0.70017 -0.70394 C 1.09618 -1.35477 0.09834 C 1.09242 1.35489 0.10393 C 2.02276 0.70612 -0.70093 H 2.61972 -1.24296 -1.4313 H 2.61678 1.25355 -1.42579 C 0.70372 -0.77378 1.43274 H -0.28761 -1.16538 1.73765 H 1.42201 -1.14656 2.19263 C 0.70208 0.76716 1.4361 H -0.28979 1.15522 1.74369 H 1.42025 1.13813 2.197 H 0.93208 2.42885 0.01364 H 0.93795 -2.42854 0.00293 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 -2.361810 -0.001304 0.358436 2 6 0 -0.627928 -0.698826 -0.997415 3 6 0 -0.628202 0.702061 -0.994815 4 1 0 -2.220242 -0.002816 1.446842 5 1 0 -0.366802 -1.413815 -1.754208 6 1 0 -0.368170 1.419420 -1.749880 7 1 0 -3.403359 -0.001343 0.010252 8 8 0 -1.697810 1.164914 -0.196852 9 8 0 -1.696535 -1.165176 -0.200411 10 6 0 2.024451 -0.700170 -0.703944 11 6 0 1.096178 -1.354769 0.098338 12 6 0 1.092415 1.354894 0.103932 13 6 0 2.022759 0.706122 -0.700925 14 1 0 2.619717 -1.242961 -1.431302 15 1 0 2.616775 1.253549 -1.425787 16 6 0 0.703716 -0.773782 1.432737 17 1 0 -0.287605 -1.165376 1.737647 18 1 0 1.422013 -1.146558 2.192626 19 6 0 0.702078 0.767163 1.436101 20 1 0 -0.289787 1.155215 1.743689 21 1 0 1.420249 1.138134 2.197004 22 1 0 0.932084 2.428849 0.013639 23 1 0 0.937952 -2.428543 0.002926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308943 0.000000 3 C 2.308984 1.400889 0.000000 4 H 1.097575 2.999048 2.998855 0.000000 5 H 3.230868 1.073374 2.263170 3.958899 0.000000 6 H 3.230798 2.262884 1.073473 3.958782 2.833239 7 H 1.098206 3.033957 3.034210 1.861064 3.785376 8 O 1.452345 2.293267 1.412459 2.082849 3.293446 9 O 1.452411 1.412310 2.293248 2.082977 2.060169 10 C 4.566875 2.668565 3.014536 4.809324 2.707478 11 C 3.722526 2.145572 2.898106 3.826863 2.361297 12 C 3.719639 2.896603 2.143352 3.823674 3.639746 13 C 4.565867 3.014619 2.667205 4.808176 3.363561 14 H 5.436956 3.321376 3.810854 5.766010 3.008780 15 H 5.435478 3.810954 3.319601 5.764303 4.015523 16 C 3.338906 2.772099 3.137695 3.023924 3.422319 17 H 2.749475 2.795363 3.327112 2.274027 3.501578 18 H 4.358116 3.818257 4.216699 3.889776 4.341519 19 C 3.337561 3.136884 2.771865 3.022075 4.009644 20 H 2.747679 3.326478 2.796297 2.270641 4.340637 21 H 4.356905 4.215894 3.817593 3.888147 5.031707 22 H 4.107830 3.638436 2.536389 4.231338 4.424755 23 H 4.111728 2.538618 3.639919 4.235945 2.412380 6 7 8 9 10 6 H 0.000000 7 H 3.785367 0.000000 8 O 2.060246 2.076522 0.000000 9 O 3.293257 2.076568 2.330093 0.000000 10 C 3.363225 5.519018 4.194152 3.783585 0.000000 11 C 3.640927 4.699506 3.773898 2.815039 1.390628 12 C 2.360951 4.696822 2.812813 3.771156 2.396798 13 C 2.706592 5.518065 3.782488 4.193497 1.406296 14 H 4.014627 6.316418 5.095367 4.489006 1.085363 15 H 3.007066 6.314980 4.487068 5.094744 2.165392 16 C 4.011001 4.414543 3.490190 2.929431 2.512999 17 H 4.341717 3.747905 3.340841 2.396070 3.394611 18 H 5.033125 5.418347 4.559145 3.930943 2.992041 19 C 3.423645 4.413418 2.929881 3.487900 2.912306 20 H 3.504422 3.746567 2.397566 3.338065 3.845654 21 H 4.342287 5.417332 3.931101 4.557102 3.487108 22 H 2.412386 4.970102 2.925437 4.457855 3.391010 23 H 4.425506 4.973765 4.460951 2.928816 2.160421 11 12 13 14 15 11 C 0.000000 12 C 2.709671 0.000000 13 C 2.396799 1.390770 0.000000 14 H 2.161821 3.382077 2.165348 0.000000 15 H 3.382084 2.161940 1.085337 2.496518 0.000000 16 C 1.507380 2.539305 2.912474 3.477630 3.992621 17 H 2.153615 3.305335 3.845376 4.301253 4.928888 18 H 2.129686 3.275445 3.487973 3.817937 4.503430 19 C 2.539197 1.507470 2.512927 3.992485 3.477505 20 H 3.305767 2.153870 3.394951 4.929202 4.301552 21 H 3.274750 2.129650 2.991261 4.502548 3.817016 22 H 3.788122 1.089605 2.160547 4.291637 2.508279 23 H 1.089555 3.787936 3.390920 2.508176 4.291558 16 17 18 19 20 16 C 0.000000 17 H 1.108618 0.000000 18 H 1.110110 1.769224 0.000000 19 C 1.540950 2.192056 2.180129 0.000000 20 H 2.191978 2.320600 2.903440 1.108599 0.000000 21 H 2.180125 2.904123 2.284697 1.110118 1.769183 22 H 3.510390 4.168729 4.215632 2.199432 2.471474 23 H 2.199423 2.471202 2.583135 3.510294 4.169043 21 22 23 21 H 0.000000 22 H 2.582892 0.000000 23 H 4.215184 4.857407 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): 1.9001648 1.0977984 1.0231271 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.463174077911 -0.002464202877 0.677345876167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.186611951171 -1.320589754540 -1.884841190832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.187129736131 1.326703018580 -1.879927902887 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -4.195649328730 -0.005321468790 2.734135137557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -0.693155324995 -2.671723152566 -3.314972700117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.695740470345 2.682315067541 -3.306793965414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -6.431416441892 -0.002537902196 0.019373472314 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -3.208395925675 2.201368428364 -0.371996368711 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.205986524855 -2.201863536611 -0.378721904018 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.825657959446 -1.323129546463 -1.330261372888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 2.071476212894 -2.560142383323 0.185831888456 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.064365173456 2.560378599090 0.196403016443 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 3.822460542830 1.334377196405 -1.324556289693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 4.950547675665 -2.348855883858 -2.704768793451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 4.944988101382 2.368864304153 -2.694346953829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 1.329830515330 -1.462236066557 2.707480550452 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -0.543494684449 -2.202241481838 3.283676945630 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 48 - 48 2.687215127403 -2.166680615469 4.143462651845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 1.326735143924 1.449727969283 2.713837589163 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.547618066871 2.183039974601 3.295094670925 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 2.683881650505 2.150761562526 4.151735872854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 1.761383492845 4.589859428133 0.025773974726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 1.772472405792 -4.589281171936 0.005529338665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3656578705 Hartrees. Integral buffers will 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) = -0.543287262474E-02 A.U. after 16 cycles NFock= 15 Conv=0.97D-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=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.40D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.26D-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 -- -1.16989 -1.08388 -1.06196 -0.97184 -0.94751 Alpha occ. eigenvalues -- -0.94381 -0.87095 -0.80574 -0.78359 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59962 -0.57203 Alpha occ. eigenvalues -- -0.57095 -0.55800 -0.52432 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48978 -0.47431 -0.46321 -0.43305 Alpha occ. eigenvalues -- -0.42407 -0.42274 -0.39273 -0.30819 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05897 0.07899 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15054 0.15321 0.15898 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17931 0.18453 0.18522 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22342 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08388 -1.06196 -0.97184 -0.94751 1 1 C 1S 0.33186 -0.11917 0.00022 -0.34952 0.29630 2 1PX 0.15164 -0.02329 -0.00008 0.02438 -0.03452 3 1PY 0.00023 0.00001 0.25060 0.00000 0.00023 4 1PZ -0.11780 0.04117 0.00035 -0.04430 0.00190 5 2 C 1S 0.29183 0.07901 -0.15744 0.36382 -0.22028 6 1PX -0.13053 0.09780 0.11546 0.00266 0.01726 7 1PY 0.06981 0.01777 0.11126 0.07843 -0.04192 8 1PZ 0.10495 -0.00694 -0.08451 -0.04893 0.00405 9 3 C 1S 0.29178 0.07930 0.15749 0.36404 -0.22092 10 1PX -0.13044 0.09779 -0.11565 0.00278 0.01691 11 1PY -0.07029 -0.01751 0.11081 -0.07810 0.04146 12 1PZ 0.10459 -0.00686 0.08480 -0.04927 0.00420 13 4 H 1S 0.10825 -0.02769 0.00009 -0.18245 0.12015 14 5 H 1S 0.07241 0.05048 -0.06544 0.16168 -0.08310 15 6 H 1S 0.07241 0.05058 0.06543 0.16190 -0.08367 16 7 H 1S 0.10122 -0.04741 0.00008 -0.15735 0.14582 17 8 O 1S 0.47119 -0.14666 0.62435 -0.04713 0.05228 18 1PX 0.05746 0.03535 0.05465 0.16525 -0.14897 19 1PY -0.21070 0.05207 -0.08860 0.04813 -0.05407 20 1PZ -0.03255 -0.00501 -0.03476 -0.15654 0.10287 21 9 O 1S 0.47145 -0.14716 -0.62414 -0.04696 0.05162 22 1PX 0.05726 0.03533 -0.05460 0.16514 -0.14859 23 1PY 0.21089 -0.05208 -0.08857 -0.04740 0.05344 24 1PZ -0.03200 -0.00510 0.03462 -0.15666 0.10285 25 10 C 1S 0.05035 0.35474 -0.01516 0.14065 0.38576 26 1PX -0.02395 -0.08934 0.00892 -0.01431 0.01125 27 1PY 0.00881 0.06344 0.01131 0.03219 0.09432 28 1PZ 0.01354 0.07434 -0.00402 -0.03794 -0.02255 29 11 C 1S 0.07561 0.34939 -0.04568 -0.01470 0.04581 30 1PX -0.01825 0.03867 0.01512 0.02029 0.12754 31 1PY 0.02590 0.10886 0.00244 -0.00137 0.03252 32 1PZ 0.00118 0.00671 0.00273 -0.13294 -0.13710 33 12 C 1S 0.07576 0.34949 0.04549 -0.01372 0.04169 34 1PX -0.01827 0.03897 -0.01522 0.02023 0.12731 35 1PY -0.02595 -0.10877 0.00255 0.00201 -0.03176 36 1PZ 0.00104 0.00625 -0.00278 -0.13305 -0.13709 37 13 C 1S 0.05038 0.35475 0.01488 0.14112 0.38354 38 1PX -0.02396 -0.08923 -0.00890 -0.01444 0.01220 39 1PY -0.00890 -0.06397 0.01134 -0.03173 -0.09578 40 1PZ 0.01351 0.07405 0.00400 -0.03797 -0.02354 41 14 H 1S 0.01264 0.10626 -0.00637 0.06563 0.16504 42 15 H 1S 0.01266 0.10627 0.00629 0.06584 0.16401 43 16 C 1S 0.08106 0.32364 -0.02518 -0.30817 -0.28263 44 1PX -0.01142 0.03517 0.00479 0.00653 0.03114 45 1PY 0.01314 0.05020 0.01497 -0.05607 -0.05056 46 1PZ -0.02362 -0.07920 0.01053 -0.03814 -0.04107 47 17 H 1S 0.04718 0.11257 -0.02060 -0.14381 -0.13383 48 18 H 1S 0.02514 0.12576 -0.00904 -0.14082 -0.12363 49 19 C 1S 0.08113 0.32368 0.02486 -0.30782 -0.28458 50 1PX -0.01142 0.03527 -0.00485 0.00648 0.03077 51 1PY -0.01302 -0.04975 0.01508 0.05646 0.04964 52 1PZ -0.02371 -0.07944 -0.01042 -0.03808 -0.04015 53 20 H 1S 0.04723 0.11257 0.02046 -0.14375 -0.13469 54 21 H 1S 0.02516 0.12581 0.00892 -0.14065 -0.12453 55 22 H 1S 0.02723 0.11190 0.02570 0.00030 -0.00155 56 23 H 1S 0.02715 0.11185 -0.02572 -0.00016 0.00042 6 7 8 9 10 O O O O O Eigenvalues -- -0.94381 -0.87095 -0.80574 -0.78359 -0.76468 1 1 C 1S 0.00179 0.43113 -0.00002 0.00013 0.04224 2 1PX -0.00017 -0.09808 -0.00017 -0.00016 -0.02505 3 1PY -0.06688 -0.00024 0.27615 0.10146 0.00029 4 1PZ 0.00005 0.08070 0.00043 0.00009 0.01775 5 2 C 1S -0.08381 0.26149 0.33709 0.09350 -0.04163 6 1PX -0.05040 0.11491 -0.02712 -0.02439 0.06274 7 1PY 0.05879 0.21558 -0.22890 -0.06343 -0.08176 8 1PZ -0.00098 -0.11191 -0.03655 0.00883 0.02994 9 3 C 1S 0.08130 0.26145 -0.33687 -0.09352 -0.04230 10 1PX 0.05079 0.11502 0.02727 0.02460 0.06292 11 1PY 0.05929 -0.21515 -0.22911 -0.06328 0.08123 12 1PZ 0.00141 -0.11265 0.03575 -0.00915 0.03044 13 4 H 1S 0.00084 0.23107 0.00003 -0.00002 0.02123 14 5 H 1S -0.07242 0.10573 0.25185 0.05403 0.01589 15 6 H 1S 0.07137 0.10571 -0.25175 -0.05392 0.01526 16 7 H 1S 0.00086 0.23011 0.00000 0.00013 0.03095 17 8 O 1S -0.09090 -0.37420 0.10965 0.04683 0.03753 18 1PX 0.05432 -0.09074 -0.28292 -0.11650 -0.01555 19 1PY 0.02203 -0.16779 -0.06307 -0.02374 0.03595 20 1PZ -0.02325 0.06968 0.24479 0.06961 0.03472 21 9 O 1S 0.09104 -0.37403 -0.10988 -0.04676 0.03740 22 1PX -0.05601 -0.09090 0.28300 0.11632 -0.01490 23 1PY 0.02251 0.16752 -0.06198 -0.02344 -0.03621 24 1PZ 0.02469 0.07024 -0.24522 -0.06967 0.03391 25 10 C 1S -0.23619 -0.07762 0.00993 -0.29726 -0.19342 26 1PX 0.07858 -0.02543 -0.00853 0.01643 -0.17481 27 1PY 0.17004 -0.01750 -0.00529 0.19940 -0.22398 28 1PZ -0.06363 -0.01096 -0.02748 0.01160 0.14992 29 11 C 1S -0.45376 -0.02335 -0.05798 -0.06532 0.36554 30 1PX -0.03324 -0.04069 -0.02475 -0.17618 -0.02615 31 1PY 0.01891 0.00073 -0.00281 -0.00928 -0.13716 32 1PZ -0.00248 -0.01764 -0.11094 0.23803 -0.01625 33 12 C 1S 0.45410 -0.02371 0.05727 0.06497 0.36568 34 1PX 0.03429 -0.04079 0.02502 0.17623 -0.02623 35 1PY 0.01877 -0.00086 -0.00361 -0.00800 0.13715 36 1PZ 0.00162 -0.01772 0.11106 -0.23799 -0.01563 37 13 C 1S 0.23917 -0.07782 -0.00944 0.29760 -0.19322 38 1PX -0.07890 -0.02543 0.00886 -0.01676 -0.17536 39 1PY 0.16881 0.01734 -0.00586 0.19908 0.22303 40 1PZ 0.06416 -0.01095 0.02730 -0.01094 0.15088 41 14 H 1S -0.10842 -0.03510 0.01388 -0.19235 -0.13859 42 15 H 1S 0.10970 -0.03520 -0.01363 0.19255 -0.13846 43 16 C 1S -0.23553 -0.02621 -0.17084 0.31607 -0.15477 44 1PX -0.02808 -0.02633 -0.01204 -0.02738 0.03912 45 1PY 0.13896 -0.00039 0.09410 -0.17137 -0.15107 46 1PZ 0.07906 -0.00229 -0.00691 0.03192 -0.19164 47 17 H 1S -0.10646 0.00698 -0.09148 0.19324 -0.08791 48 18 H 1S -0.11142 -0.02186 -0.10076 0.17616 -0.10280 49 19 C 1S 0.23349 -0.02640 0.17107 -0.31596 -0.15480 50 1PX 0.02796 -0.02642 0.01179 0.02773 0.03878 51 1PY 0.13974 0.00022 0.09383 -0.17128 0.15198 52 1PZ -0.07873 -0.00221 0.00756 -0.03258 -0.19101 53 20 H 1S 0.10551 0.00699 0.09161 -0.19320 -0.08802 54 21 H 1S 0.11055 -0.02198 0.10089 -0.17607 -0.10276 55 22 H 1S 0.21778 -0.00854 0.01256 0.01903 0.25250 56 23 H 1S -0.21779 -0.00831 -0.01311 -0.01931 0.25249 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64635 -0.62453 -0.59962 -0.57203 1 1 C 1S -0.09885 0.01920 0.03055 0.00012 0.14276 2 1PX 0.32126 0.22091 -0.05189 -0.00063 -0.31636 3 1PY 0.00033 -0.00035 -0.00037 0.15672 -0.00252 4 1PZ -0.05305 0.41458 0.23555 -0.00025 0.15117 5 2 C 1S -0.07135 0.01618 0.04084 -0.03979 -0.02056 6 1PX -0.05330 0.09290 0.14239 -0.10824 -0.25319 7 1PY 0.25437 -0.06642 -0.09452 0.02848 -0.18153 8 1PZ 0.25175 0.13338 -0.03183 0.05836 0.20144 9 3 C 1S -0.07133 0.01623 0.04097 0.03970 -0.02283 10 1PX -0.05303 0.09291 0.14228 0.10802 -0.25551 11 1PY -0.25525 0.06600 0.09472 0.02897 0.17928 12 1PZ 0.25088 0.13367 -0.03149 -0.05777 0.20511 13 4 H 1S -0.07033 0.30826 0.16733 -0.00035 0.15692 14 5 H 1S -0.26671 0.00236 0.09420 -0.08667 -0.07045 15 6 H 1S -0.26669 0.00226 0.09420 0.08639 -0.07424 16 7 H 1S -0.23982 -0.20502 0.00449 0.00052 0.25938 17 8 O 1S -0.14362 -0.00045 0.12569 -0.02656 -0.15260 18 1PX 0.11161 0.23552 0.02248 -0.12754 0.31966 19 1PY -0.27374 0.06591 0.21320 -0.04304 -0.00249 20 1PZ 0.09789 0.21892 0.10858 0.11742 -0.29485 21 9 O 1S -0.14362 -0.00035 0.12573 0.02620 -0.15370 22 1PX 0.11155 0.23586 0.02274 0.12757 0.31588 23 1PY 0.27357 -0.06650 -0.21361 -0.04236 0.00535 24 1PZ 0.09863 0.21848 0.10803 -0.11826 -0.29310 25 10 C 1S -0.01428 0.02945 -0.03569 0.23068 0.01944 26 1PX -0.06890 0.07039 -0.19194 0.12913 0.05199 27 1PY 0.06219 -0.03222 0.19499 -0.13086 0.06961 28 1PZ 0.11729 -0.16566 0.15917 -0.10447 0.04253 29 11 C 1S 0.02670 -0.01482 -0.05598 -0.22108 0.00886 30 1PX 0.01827 -0.11288 -0.03119 0.13829 -0.00603 31 1PY 0.12914 -0.12138 0.29075 0.17470 0.02485 32 1PZ 0.04020 -0.06300 -0.01440 0.00421 0.08056 33 12 C 1S 0.02679 -0.01461 -0.05571 0.22113 0.00986 34 1PX 0.01853 -0.11350 -0.03080 -0.13869 -0.00575 35 1PY -0.12934 0.12151 -0.29047 0.17456 -0.02442 36 1PZ 0.03959 -0.06257 -0.01574 -0.00343 0.08095 37 13 C 1S -0.01423 0.02918 -0.03610 -0.23070 0.01915 38 1PX -0.06880 0.07021 -0.19163 -0.12865 0.05208 39 1PY -0.06283 0.03294 -0.19637 -0.13150 -0.06975 40 1PZ 0.11703 -0.16546 0.15839 0.10371 0.04280 41 14 H 1S -0.10090 0.11990 -0.21929 0.25453 -0.01355 42 15 H 1S -0.10088 0.11965 -0.21965 -0.25436 -0.01404 43 16 C 1S -0.03699 -0.02619 -0.01662 0.16839 -0.00814 44 1PX 0.01443 -0.23272 -0.02049 -0.00303 0.01450 45 1PY 0.03153 -0.06355 0.14540 -0.06513 -0.02040 46 1PZ -0.12947 0.02828 -0.14768 0.17449 -0.08613 47 17 H 1S -0.05276 0.16723 -0.04678 0.12659 -0.02119 48 18 H 1S -0.07534 -0.08105 -0.11850 0.17294 -0.03386 49 19 C 1S -0.03720 -0.02652 -0.01684 -0.16829 -0.00888 50 1PX 0.01445 -0.23301 -0.02021 0.00314 0.01475 51 1PY -0.03105 0.06277 -0.14487 -0.06438 0.02054 52 1PZ -0.12978 0.02846 -0.14846 -0.17460 -0.08693 53 20 H 1S -0.05294 0.16716 -0.04698 -0.12667 -0.02197 54 21 H 1S -0.07550 -0.08144 -0.11865 -0.17275 -0.03453 55 22 H 1S -0.07855 0.08652 -0.20874 0.24495 -0.01382 56 23 H 1S -0.07855 0.08633 -0.20908 -0.24486 -0.01482 16 17 18 19 20 O O O O O Eigenvalues -- -0.57095 -0.55800 -0.52432 -0.50338 -0.50086 1 1 C 1S 0.00083 0.04262 -0.00938 0.00040 0.06160 2 1PX -0.00209 0.16849 0.03548 0.00300 0.35320 3 1PY 0.33301 -0.00057 0.00019 -0.03281 0.00090 4 1PZ 0.00168 0.31670 0.06646 -0.00111 -0.09983 5 2 C 1S -0.19185 0.03223 0.03603 0.03468 -0.06902 6 1PX -0.17497 -0.05676 0.03735 -0.02279 -0.08273 7 1PY 0.11692 -0.02028 0.06614 -0.00633 -0.37809 8 1PZ 0.25436 -0.04565 -0.06012 -0.03423 -0.18598 9 3 C 1S 0.19160 0.03189 0.03631 -0.03574 -0.06821 10 1PX 0.17180 -0.05695 0.03747 0.02175 -0.08331 11 1PY 0.11994 0.02026 -0.06576 -0.00042 0.37876 12 1PZ -0.25154 -0.04535 -0.06060 0.03106 -0.18507 13 4 H 1S 0.00115 0.24297 0.03330 -0.00019 0.00022 14 5 H 1S -0.31498 0.03728 0.01909 0.02338 0.22981 15 6 H 1S 0.31407 0.03696 0.01950 -0.01960 0.23027 16 7 H 1S 0.00149 -0.16483 -0.04643 -0.00176 -0.20851 17 8 O 1S -0.08356 -0.00347 0.04417 0.01692 -0.12878 18 1PX -0.27683 0.12174 -0.04566 0.06724 -0.01419 19 1PY -0.12375 0.01072 0.06007 0.07405 -0.29123 20 1PZ 0.15783 0.06652 0.07995 0.10097 -0.06414 21 9 O 1S 0.08180 -0.00357 0.04443 -0.01894 -0.12808 22 1PX 0.28087 0.12135 -0.04539 -0.06807 -0.01390 23 1PY -0.12317 -0.01050 -0.06079 0.07904 0.28911 24 1PZ -0.16179 0.06638 0.07952 -0.10153 -0.06214 25 10 C 1S -0.05171 -0.00164 -0.00940 0.01743 0.01874 26 1PX -0.03362 0.00252 0.24086 -0.18618 -0.03662 27 1PY 0.02473 -0.11420 0.28039 0.02432 0.16933 28 1PZ 0.07570 0.12480 -0.06987 0.24752 0.06942 29 11 C 1S 0.11608 -0.02142 0.01452 0.08578 -0.00453 30 1PX 0.01823 0.20354 -0.15324 0.15731 -0.00752 31 1PY -0.06130 -0.01557 -0.04628 0.38785 -0.01465 32 1PZ 0.04908 -0.02911 0.35743 0.06420 0.01627 33 12 C 1S -0.11602 -0.02129 0.01446 -0.08575 -0.00315 34 1PX -0.01780 0.20329 -0.15335 -0.15859 -0.00491 35 1PY -0.06153 0.01681 0.04427 0.38779 0.00852 36 1PZ -0.04889 -0.02928 0.35752 -0.06187 0.01723 37 13 C 1S 0.05186 -0.00182 -0.00950 -0.01722 0.01896 38 1PX 0.03383 0.00217 0.24145 0.18607 -0.03928 39 1PY 0.02473 0.11360 -0.27958 0.02357 -0.17013 40 1PZ -0.07488 0.12525 -0.07094 -0.24653 0.07271 41 14 H 1S -0.08462 -0.01874 0.02545 -0.20002 -0.10240 42 15 H 1S 0.08433 -0.01886 0.02526 0.19883 -0.10572 43 16 C 1S -0.07174 -0.02958 -0.00614 0.03424 -0.00947 44 1PX 0.03943 0.37893 0.19623 0.19657 -0.07258 45 1PY 0.02646 -0.00884 -0.26712 0.01300 -0.07360 46 1PZ -0.10074 0.20942 -0.22572 -0.13338 0.00975 47 17 H 1S -0.08467 -0.18907 -0.10302 -0.14699 0.06341 48 18 H 1S -0.07051 0.26069 0.04153 0.03975 -0.01866 49 19 C 1S 0.07162 -0.02994 -0.00608 -0.03422 -0.00898 50 1PX -0.03897 0.37875 0.19560 -0.19786 -0.06977 51 1PY 0.02590 0.00862 0.26854 0.01248 0.07319 52 1PZ 0.10035 0.20918 -0.22453 0.13291 0.00803 53 20 H 1S 0.08433 -0.18898 -0.10307 0.14784 0.06123 54 21 H 1S 0.07037 0.26036 0.04172 -0.04068 -0.01813 55 22 H 1S -0.09303 -0.01980 0.03739 0.26625 0.01078 56 23 H 1S 0.09272 -0.02040 0.03742 -0.26612 0.01494 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48978 -0.47431 -0.46321 -0.43305 1 1 C 1S 0.03247 0.00003 0.00002 -0.04676 0.00006 2 1PX 0.11604 0.00046 -0.00003 0.07373 -0.00007 3 1PY 0.00003 -0.21967 -0.07699 -0.00029 -0.00727 4 1PZ 0.00519 -0.00010 -0.00056 0.24117 -0.00041 5 2 C 1S -0.01091 0.07839 0.00351 -0.01101 0.01933 6 1PX 0.00329 -0.06791 -0.17424 -0.23625 0.05495 7 1PY -0.12807 0.02908 0.03113 0.18128 -0.01894 8 1PZ -0.04980 0.18970 -0.06318 -0.23225 0.04659 9 3 C 1S -0.01085 -0.07857 -0.00345 -0.01110 -0.01932 10 1PX 0.00321 0.06740 0.17531 -0.23559 -0.05429 11 1PY 0.12830 0.03001 0.03186 -0.18055 -0.01803 12 1PZ -0.04968 -0.19035 0.06434 -0.23260 -0.04632 13 4 H 1S 0.01930 0.00024 -0.00036 0.20757 -0.00031 14 5 H 1S 0.08638 -0.08702 -0.01578 -0.03601 0.01360 15 6 H 1S 0.08661 0.08738 0.01582 -0.03576 -0.01313 16 7 H 1S -0.07141 -0.00031 0.00019 -0.15812 0.00023 17 8 O 1S -0.02836 0.18109 0.06992 0.03577 -0.00049 18 1PX -0.00006 -0.24857 0.19517 -0.14962 -0.21316 19 1PY -0.07240 0.52876 0.26920 0.08556 -0.00723 20 1PZ 0.00780 -0.11855 0.37985 -0.15992 -0.27498 21 9 O 1S -0.02843 -0.18118 -0.06999 0.03577 0.00039 22 1PX 0.00023 0.24790 -0.19541 -0.15072 0.21371 23 1PY 0.07260 0.52894 0.27040 -0.08505 -0.00755 24 1PZ 0.00827 0.11987 -0.37865 -0.16178 0.27539 25 10 C 1S -0.04981 0.01917 -0.03638 0.03276 -0.03489 26 1PX 0.14971 -0.00522 0.09560 0.12870 -0.11439 27 1PY -0.27576 -0.00557 -0.00122 -0.13904 0.00545 28 1PZ -0.14361 -0.02198 -0.01990 0.20946 0.11079 29 11 C 1S 0.01066 0.00468 -0.01378 0.01658 -0.03815 30 1PX -0.03105 -0.05480 0.08354 0.21097 0.15302 31 1PY 0.07700 0.05080 -0.21837 0.03059 -0.11095 32 1PZ 0.09103 -0.01525 0.06809 0.11252 -0.20008 33 12 C 1S 0.01082 -0.00467 0.01379 0.01688 0.03817 34 1PX -0.03051 0.05506 -0.08441 0.21080 -0.15276 35 1PY -0.07809 0.05103 -0.21811 -0.03165 -0.11234 36 1PZ 0.09082 0.01578 -0.06960 0.11258 0.19985 37 13 C 1S -0.04983 -0.01906 0.03618 0.03300 0.03487 38 1PX 0.14870 0.00531 -0.09631 0.12787 0.11467 39 1PY 0.27668 -0.00611 -0.00253 0.13848 0.00624 40 1PZ -0.14190 0.02254 0.01858 0.21035 -0.11063 41 14 H 1S 0.21442 0.02197 0.03014 0.02044 -0.14152 42 15 H 1S 0.21398 -0.02234 -0.03027 0.02026 0.14157 43 16 C 1S 0.07679 -0.00375 -0.01628 0.00304 -0.02705 44 1PX 0.10211 -0.10223 0.21898 -0.19360 0.21429 45 1PY 0.35774 0.00618 -0.01069 -0.07755 0.01782 46 1PZ -0.27513 -0.05690 0.11503 -0.09506 0.33352 47 17 H 1S -0.17725 0.06062 -0.14785 0.13966 -0.08570 48 18 H 1S -0.14210 -0.08142 0.16265 -0.13056 0.28053 49 19 C 1S 0.07687 0.00366 0.01638 0.00296 0.02700 50 1PX 0.10345 0.10164 -0.21805 -0.19547 -0.21415 51 1PY -0.35632 0.00685 -0.01145 0.07745 0.01903 52 1PZ -0.27686 0.05680 -0.11460 -0.09607 -0.33335 53 20 H 1S -0.17780 -0.06006 0.14694 0.14059 0.08542 54 21 H 1S -0.14170 0.08122 -0.16214 -0.13224 -0.28030 55 22 H 1S -0.05443 0.03174 -0.14363 -0.05231 -0.06766 56 23 H 1S -0.05401 -0.03162 0.14394 -0.05175 0.06753 26 27 28 29 30 O O O O O Eigenvalues -- -0.42407 -0.42274 -0.39273 -0.30819 -0.30190 1 1 C 1S -0.00004 0.01468 0.00332 -0.00040 0.02334 2 1PX -0.00005 -0.04320 -0.09887 -0.00172 0.09252 3 1PY -0.01706 0.00012 0.00023 0.00791 0.00005 4 1PZ -0.00022 -0.14749 -0.17310 -0.00088 0.04139 5 2 C 1S 0.03270 0.02025 0.04818 0.00129 0.06825 6 1PX 0.06069 0.09795 0.06356 0.12444 0.33827 7 1PY -0.03058 -0.11258 -0.04021 0.01636 -0.09824 8 1PZ 0.00831 0.05133 0.00313 0.16290 0.30698 9 3 C 1S -0.03274 0.02042 0.04822 -0.00359 0.06854 10 1PX -0.06028 0.09815 0.06350 -0.13552 0.33365 11 1PY -0.03036 0.11255 0.04032 0.01345 0.09788 12 1PZ -0.00805 0.05182 0.00326 -0.17296 0.30145 13 4 H 1S -0.00008 -0.12820 -0.19050 -0.00229 0.12295 14 5 H 1S 0.04391 0.06267 0.06765 -0.09619 -0.01402 15 6 H 1S -0.04392 0.06276 0.06772 0.09681 -0.01084 16 7 H 1S 0.00009 0.09695 0.16410 0.00246 -0.13198 17 8 O 1S -0.00472 -0.01618 -0.00314 -0.00596 -0.00181 18 1PX -0.13261 0.10072 0.18325 0.10741 -0.23697 19 1PY -0.03893 -0.03577 0.00303 -0.00166 -0.01246 20 1PZ -0.22932 0.12415 0.28305 0.12713 -0.29933 21 9 O 1S 0.00472 -0.01630 -0.00312 0.00604 -0.00169 22 1PX 0.13274 0.10005 0.18296 -0.09871 -0.24058 23 1PY -0.03934 0.03591 -0.00355 -0.00181 0.01307 24 1PZ 0.22897 0.12326 0.28245 -0.11628 -0.30339 25 10 C 1S 0.00163 0.00103 0.02773 -0.00671 -0.00563 26 1PX 0.20902 0.01106 0.32003 -0.19777 0.23951 27 1PY 0.00649 -0.28815 0.03858 0.04128 -0.02247 28 1PZ -0.14591 0.02119 0.34855 -0.26403 0.19503 29 11 C 1S -0.00355 -0.02599 -0.03114 0.05280 -0.00981 30 1PX -0.09050 0.07434 0.17497 -0.41349 -0.05808 31 1PY 0.00763 0.27509 -0.13440 0.14857 0.02347 32 1PZ 0.29374 0.06874 0.05943 -0.25649 -0.04822 33 12 C 1S 0.00366 -0.02608 -0.03123 -0.05263 -0.01170 34 1PX 0.09058 0.07465 0.17441 0.41457 -0.04384 35 1PY 0.00872 -0.27547 0.13421 0.14899 -0.01832 36 1PZ -0.29351 0.06744 0.05944 0.25852 -0.03940 37 13 C 1S -0.00165 0.00102 0.02782 0.00692 -0.00542 38 1PX -0.20913 0.01032 0.31958 0.18925 0.24650 39 1PY 0.00583 0.28805 -0.03931 0.03997 0.02360 40 1PZ 0.14577 0.02220 0.34852 0.25744 0.20432 41 14 H 1S 0.18273 0.11882 -0.04901 0.04871 0.01252 42 15 H 1S -0.18247 0.11893 -0.04923 -0.04904 0.01090 43 16 C 1S -0.00816 -0.01469 -0.01379 0.02653 -0.02681 44 1PX 0.32722 -0.01961 -0.07677 0.12547 -0.00406 45 1PY -0.00975 -0.38215 0.14717 0.01182 -0.00327 46 1PZ -0.20165 -0.04000 0.03468 0.04490 0.06301 47 17 H 1S -0.27556 0.10681 0.02084 -0.09897 -0.00496 48 18 H 1S 0.05980 0.06480 -0.07340 0.13416 0.02671 49 19 C 1S 0.00809 -0.01464 -0.01370 -0.02561 -0.02777 50 1PX -0.32704 -0.01990 -0.07643 -0.12520 -0.00796 51 1PY -0.01088 0.38230 -0.14750 0.01165 0.00334 52 1PZ 0.20160 -0.03823 0.03441 -0.04694 0.06161 53 20 H 1S 0.27568 0.10642 0.02087 0.09892 -0.00173 54 21 H 1S -0.05989 0.06518 -0.07315 -0.13494 0.02231 55 22 H 1S 0.01677 -0.26609 0.07845 0.03241 -0.01778 56 23 H 1S -0.01715 -0.26591 0.07864 -0.03175 -0.01874 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05897 0.07899 0.08625 1 1 C 1S 0.00047 0.01097 -0.00020 -0.32605 0.00045 2 1PX 0.00048 0.00954 -0.00057 -0.35138 0.00053 3 1PY -0.16391 0.00663 0.65028 -0.00088 -0.04101 4 1PZ -0.00100 -0.01915 0.00113 0.29189 -0.00050 5 2 C 1S 0.14134 0.03042 -0.06175 -0.14439 -0.06271 6 1PX 0.31785 0.18808 0.31347 0.23688 -0.26491 7 1PY -0.11654 -0.02346 0.14027 0.08436 0.03815 8 1PZ 0.38895 0.11191 -0.09127 -0.18437 -0.18776 9 3 C 1S -0.13887 0.04161 0.06159 -0.14428 0.06331 10 1PX -0.30157 0.21202 -0.31349 0.23810 0.26502 11 1PY -0.11343 0.03225 0.13969 -0.08360 0.03797 12 1PZ -0.37914 0.14200 0.09166 -0.18416 0.18860 13 4 H 1S 0.00099 0.02479 0.00008 0.08419 -0.00005 14 5 H 1S -0.09813 0.04200 0.08551 0.01411 0.01654 15 6 H 1S 0.10127 0.03418 -0.08542 0.01408 -0.01662 16 7 H 1S -0.00027 -0.00631 0.00001 0.09252 -0.00007 17 8 O 1S 0.05100 0.00906 -0.19315 0.16572 0.01832 18 1PX 0.11880 -0.00437 0.03124 0.12057 -0.04340 19 1PY -0.08256 -0.01011 0.30085 -0.40806 -0.02538 20 1PZ 0.09999 -0.07746 -0.01295 -0.07744 -0.05664 21 9 O 1S -0.05011 0.01310 0.19327 0.16552 -0.01864 22 1PX -0.11871 0.00462 -0.03167 0.12013 0.04343 23 1PY -0.08123 0.01690 0.30120 0.40809 -0.02652 24 1PZ -0.10627 -0.06951 0.01372 -0.07610 0.05650 25 10 C 1S 0.00954 0.00142 -0.00056 -0.00884 0.03845 26 1PX 0.28883 -0.21981 0.10885 0.02435 0.31764 27 1PY -0.01096 0.04252 0.00393 0.00087 -0.00271 28 1PZ 0.25709 -0.20501 0.08907 0.01254 0.31236 29 11 C 1S -0.01502 -0.08483 0.00782 0.00917 0.06405 30 1PX 0.02743 0.46467 -0.03587 -0.02540 -0.33807 31 1PY -0.01325 -0.16396 0.01010 0.00589 0.12338 32 1PZ 0.03416 0.29439 -0.01350 -0.01328 -0.18185 33 12 C 1S 0.00834 -0.08596 -0.00785 0.00909 -0.06442 34 1PX 0.00911 0.46445 0.03571 -0.02470 0.33869 35 1PY -0.00023 0.16406 0.01003 -0.00562 0.12361 36 1PZ -0.01104 0.29667 0.01347 -0.01295 0.18284 37 13 C 1S -0.00942 0.00223 0.00059 -0.00897 -0.03851 38 1PX -0.30532 -0.19559 -0.10884 0.02381 -0.31765 39 1PY -0.01389 -0.04123 0.00408 -0.00092 -0.00221 40 1PZ -0.27267 -0.18374 -0.08900 0.01190 -0.31268 41 14 H 1S -0.00704 -0.03687 0.00100 0.00224 0.00824 42 15 H 1S 0.00410 -0.03728 -0.00098 0.00224 -0.00837 43 16 C 1S -0.02789 0.02253 0.00257 0.00751 0.00623 44 1PX -0.01760 -0.01379 -0.01604 -0.00837 -0.00968 45 1PY 0.02966 0.02063 0.00738 -0.00513 0.08114 46 1PZ 0.06138 -0.03457 0.01856 0.00205 0.03784 47 17 H 1S 0.00642 0.03907 -0.00514 -0.00530 -0.02794 48 18 H 1S 0.00744 -0.08986 0.00340 -0.00186 0.06952 49 19 C 1S 0.02958 0.02025 -0.00255 0.00747 -0.00618 50 1PX 0.01630 -0.01503 0.01596 -0.00830 0.00955 51 1PY 0.02827 -0.02289 0.00752 0.00524 0.08131 52 1PZ -0.06389 -0.02973 -0.01851 0.00198 -0.03759 53 20 H 1S -0.00340 0.03932 0.00508 -0.00521 0.02800 54 21 H 1S -0.01439 -0.08888 -0.00337 -0.00199 -0.06968 55 22 H 1S 0.01058 0.01177 -0.00010 -0.00025 -0.02686 56 23 H 1S -0.00942 0.01246 0.00011 -0.00021 0.02686 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15054 0.15321 0.15898 0.16612 1 1 C 1S 0.25694 0.00007 0.03044 -0.00001 0.00001 2 1PX 0.34799 -0.00001 -0.00261 -0.00020 -0.00002 3 1PY 0.00079 0.00210 -0.00031 0.36491 -0.25770 4 1PZ -0.27847 0.00006 0.02424 0.00057 -0.00043 5 2 C 1S -0.13382 0.00741 0.00368 0.41134 0.29461 6 1PX 0.25379 0.00713 -0.00291 -0.27565 0.17519 7 1PY 0.11380 0.00828 -0.00506 0.13019 0.48651 8 1PZ -0.25956 0.00851 -0.01807 0.14460 -0.20184 9 3 C 1S -0.13392 -0.00741 0.00415 -0.41109 -0.29439 10 1PX 0.25386 -0.00711 -0.00333 0.27572 -0.17529 11 1PY -0.11260 0.00831 0.00491 0.13112 0.48596 12 1PZ -0.25987 -0.00857 -0.01783 -0.14388 0.20349 13 4 H 1S 0.06646 -0.00008 -0.03550 -0.00002 0.00006 14 5 H 1S -0.13061 0.00634 -0.01168 -0.10798 -0.13449 15 6 H 1S -0.13065 -0.00645 -0.01166 0.10780 0.13414 16 7 H 1S 0.08978 -0.00004 -0.01691 0.00000 -0.00017 17 8 O 1S 0.02539 -0.00022 0.00242 0.02535 -0.02591 18 1PX 0.32090 0.00214 0.00697 0.28734 -0.16806 19 1PY 0.14939 -0.00096 0.00008 -0.02052 -0.09317 20 1PZ -0.23242 0.00206 0.00164 -0.23082 0.11915 21 9 O 1S 0.02551 0.00023 0.00246 -0.02542 0.02597 22 1PX 0.32091 -0.00212 0.00740 -0.28739 0.16807 23 1PY -0.14820 -0.00095 -0.00007 -0.02156 -0.09254 24 1PZ -0.23296 -0.00211 0.00132 0.23093 -0.11950 25 10 C 1S -0.00538 -0.00983 -0.00047 -0.00025 0.00458 26 1PX 0.01861 -0.02556 -0.10623 -0.02162 0.01259 27 1PY -0.00263 0.12916 -0.01444 -0.01565 0.02384 28 1PZ 0.01327 -0.06633 0.06649 -0.00847 0.00410 29 11 C 1S 0.00415 0.07533 0.17604 0.00250 0.00744 30 1PX -0.02831 0.05738 -0.15645 0.00839 0.00460 31 1PY 0.00633 0.13063 0.13238 -0.00876 0.00533 32 1PZ -0.01749 0.15162 0.39515 0.02112 0.00644 33 12 C 1S 0.00421 -0.07557 0.17604 -0.00220 -0.00742 34 1PX -0.02853 -0.05753 -0.15627 -0.00864 -0.00458 35 1PY -0.00643 0.13141 -0.13437 -0.00891 0.00543 36 1PZ -0.01766 -0.15167 0.39488 -0.02065 -0.00644 37 13 C 1S -0.00536 0.00984 -0.00040 0.00020 -0.00456 38 1PX 0.01882 0.02535 -0.10650 0.02156 -0.01267 39 1PY 0.00257 0.12891 0.01423 -0.01564 0.02382 40 1PZ 0.01346 0.06683 0.06654 0.00849 -0.00402 41 14 H 1S 0.00347 0.06584 0.14802 0.00101 0.00660 42 15 H 1S 0.00348 -0.06601 0.14790 -0.00079 -0.00664 43 16 C 1S -0.00012 0.14784 -0.13315 -0.01472 -0.01614 44 1PX 0.00531 -0.02899 -0.10908 -0.00323 -0.00088 45 1PY -0.00061 0.60221 0.09724 -0.00721 -0.01906 46 1PZ -0.00446 0.10921 0.40900 0.01369 0.01137 47 17 H 1S 0.00276 0.06794 -0.10955 0.00042 0.00333 48 18 H 1S 0.00258 0.03874 -0.11093 -0.00028 -0.00323 49 19 C 1S -0.00011 -0.14757 -0.13365 0.01450 0.01617 50 1PX 0.00535 0.02768 -0.10866 0.00310 0.00090 51 1PY 0.00052 0.60292 -0.09827 -0.00728 -0.01900 52 1PZ -0.00447 -0.10720 0.40892 -0.01315 -0.01150 53 20 H 1S 0.00277 -0.06791 -0.10978 -0.00056 -0.00334 54 21 H 1S 0.00264 -0.03854 -0.11094 0.00015 0.00325 55 22 H 1S 0.00474 -0.14441 0.00265 0.00079 -0.01752 56 23 H 1S 0.00467 0.14438 0.00290 -0.00080 0.01737 41 42 43 44 45 V V V V V Eigenvalues -- 0.17783 0.17931 0.18453 0.18522 0.19413 1 1 C 1S -0.48810 0.00025 -0.00044 -0.11352 0.05423 2 1PX 0.20133 -0.00020 0.00095 0.47944 0.00319 3 1PY 0.00054 0.00186 0.01683 -0.00048 -0.00010 4 1PZ -0.33552 0.00005 0.00065 0.44930 0.08316 5 2 C 1S 0.00516 0.02519 -0.00160 0.00386 0.02886 6 1PX -0.04776 0.01223 -0.01988 -0.00587 -0.00722 7 1PY -0.01041 0.02854 -0.01492 -0.00469 -0.02626 8 1PZ 0.04071 0.01977 0.01713 0.02298 -0.03446 9 3 C 1S 0.00507 -0.02529 0.00151 0.00372 0.02893 10 1PX -0.04790 -0.01219 0.01992 -0.00606 -0.00739 11 1PY 0.01027 0.02853 -0.01494 0.00486 0.02638 12 1PZ 0.04076 -0.01974 -0.01700 0.02318 -0.03464 13 4 H 1S 0.60035 -0.00019 -0.00035 -0.37999 -0.12423 14 5 H 1S 0.03381 -0.00179 0.00478 0.01196 -0.05918 15 6 H 1S 0.03392 0.00187 -0.00453 0.01209 -0.05937 16 7 H 1S 0.40709 -0.00033 0.00130 0.61673 -0.00855 17 8 O 1S -0.03144 0.00025 0.00369 -0.00743 0.00261 18 1PX -0.05000 0.00678 0.01434 -0.06626 -0.00174 19 1PY 0.00652 -0.00506 0.00135 0.00128 -0.00425 20 1PZ 0.05714 0.00271 -0.01001 -0.04649 -0.00225 21 9 O 1S -0.03145 -0.00022 -0.00373 -0.00739 0.00260 22 1PX -0.04993 -0.00668 -0.01459 -0.06612 -0.00180 23 1PY -0.00678 -0.00504 0.00131 -0.00124 0.00429 24 1PZ 0.05707 -0.00281 0.00984 -0.04656 -0.00230 25 10 C 1S -0.02205 -0.08069 0.09340 0.01026 -0.16770 26 1PX 0.00855 0.09478 0.13922 -0.00823 0.26098 27 1PY 0.01255 -0.13637 0.53682 -0.00648 0.11254 28 1PZ -0.01054 -0.03807 -0.07728 0.00407 -0.25797 29 11 C 1S 0.03117 -0.17595 0.02066 -0.01069 0.30878 30 1PX -0.00454 0.11544 0.19531 0.00387 0.18043 31 1PY 0.03616 -0.13464 0.15575 -0.01715 0.21295 32 1PZ 0.01751 -0.32065 -0.19929 0.00349 -0.11272 33 12 C 1S 0.03139 0.17600 -0.02152 -0.01056 0.30914 34 1PX -0.00444 -0.11481 -0.19608 0.00450 0.18100 35 1PY -0.03642 -0.13640 0.15500 0.01650 -0.21152 36 1PZ 0.01740 0.31963 0.20014 0.00303 -0.11373 37 13 C 1S -0.02201 0.08062 -0.09293 0.01069 -0.16864 38 1PX 0.00866 -0.09411 -0.14117 -0.00782 0.26149 39 1PY -0.01285 -0.13681 0.53644 0.00436 -0.10928 40 1PZ -0.01064 0.03715 0.08013 0.00384 -0.25846 41 14 H 1S 0.01490 -0.10635 0.07541 -0.00494 -0.13723 42 15 H 1S 0.01502 0.10597 -0.07525 -0.00460 -0.13736 43 16 C 1S -0.05707 0.27272 -0.03013 0.01630 -0.05847 44 1PX 0.09015 0.09684 0.06516 -0.05137 0.13941 45 1PY 0.03150 0.16085 -0.14985 -0.00920 0.02692 46 1PZ 0.03420 -0.41076 -0.08480 -0.01293 0.14319 47 17 H 1S 0.09955 0.05215 0.06751 -0.05435 0.17846 48 18 H 1S -0.04337 0.07191 -0.01823 0.03361 -0.15581 49 19 C 1S -0.05767 -0.27264 0.03031 0.01614 -0.05819 50 1PX 0.09068 -0.09646 -0.06495 -0.05140 0.13973 51 1PY -0.03106 0.15890 -0.15024 0.00975 -0.02772 52 1PZ 0.03414 0.41129 0.08368 -0.01291 0.14285 53 20 H 1S 0.09999 -0.05167 -0.06777 -0.05431 0.17858 54 21 H 1S -0.04347 -0.07213 0.01860 0.03356 -0.15589 55 22 H 1S 0.01033 -0.00205 -0.16725 -0.00697 -0.02082 56 23 H 1S 0.01036 0.00205 0.16731 -0.00762 -0.02000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20760 0.20874 0.21393 0.21796 1 1 C 1S 0.04654 0.07703 0.00091 0.00004 0.00077 2 1PX 0.00405 0.02605 0.00040 -0.00001 -0.01181 3 1PY -0.00018 0.00076 -0.05821 0.01136 -0.00005 4 1PZ 0.09248 -0.00543 -0.00021 0.00004 0.02565 5 2 C 1S 0.03062 -0.29774 -0.12283 0.02616 0.05789 6 1PX 0.01383 -0.04472 -0.09185 0.03661 0.01158 7 1PY -0.02681 0.27096 0.34386 -0.06159 -0.06123 8 1PZ -0.01903 0.18216 0.31409 -0.03650 -0.04006 9 3 C 1S 0.03076 -0.30108 0.11511 -0.02600 0.05783 10 1PX 0.01387 -0.04662 0.09027 -0.03655 0.01142 11 1PY 0.02730 -0.27996 0.33784 -0.06160 0.06117 12 1PZ -0.01938 0.18964 -0.30828 0.03619 -0.03962 13 4 H 1S -0.13157 -0.04754 -0.00051 -0.00006 -0.03060 14 5 H 1S -0.05927 0.49463 0.49894 -0.08534 -0.10796 15 6 H 1S -0.05991 0.50741 -0.48603 0.08507 -0.10762 16 7 H 1S -0.00047 -0.02388 -0.00025 -0.00002 -0.00367 17 8 O 1S 0.00322 -0.00246 0.02444 -0.00471 0.00107 18 1PX -0.01072 0.05534 0.00804 0.00394 -0.01492 19 1PY -0.01187 0.04770 -0.05315 0.01103 -0.01363 20 1PZ -0.01084 -0.06319 0.02593 -0.00330 0.00596 21 9 O 1S 0.00319 -0.00181 -0.02452 0.00472 0.00110 22 1PX -0.01075 0.05560 -0.00659 -0.00393 -0.01489 23 1PY 0.01183 -0.04612 -0.05432 0.01100 0.01362 24 1PZ -0.01086 -0.06266 -0.02764 0.00338 0.00600 25 10 C 1S 0.04236 -0.04788 0.05111 0.41173 -0.17349 26 1PX -0.12499 0.01544 -0.02680 -0.13005 -0.04938 27 1PY -0.03245 0.02188 -0.00546 0.04657 0.09451 28 1PZ 0.14373 0.00526 0.02700 0.08534 0.05096 29 11 C 1S -0.17465 -0.02234 -0.06731 -0.33526 -0.16782 30 1PX -0.11633 0.00420 -0.02388 -0.12724 0.11160 31 1PY -0.05899 0.10387 0.02316 0.00457 0.31628 32 1PZ 0.00168 -0.01710 0.02743 0.12891 -0.00031 33 12 C 1S -0.17463 -0.02367 0.06671 0.33512 -0.16736 34 1PX -0.11645 0.00396 0.02404 0.12692 0.11239 35 1PY 0.05872 -0.10433 0.02057 0.00663 -0.31633 36 1PZ 0.00167 -0.01724 -0.02756 -0.12856 -0.00190 37 13 C 1S 0.04237 -0.04703 -0.05236 -0.41114 -0.17421 38 1PX -0.12501 0.01509 0.02715 0.12956 -0.04879 39 1PY 0.03135 -0.02165 -0.00586 0.04757 -0.09443 40 1PZ 0.14370 0.00572 -0.02686 -0.08474 0.05032 41 14 H 1S 0.11804 0.03749 -0.01839 -0.18678 0.22843 42 15 H 1S 0.11798 0.03710 0.01945 0.18668 0.22851 43 16 C 1S 0.06129 -0.02219 0.00155 0.08817 -0.12968 44 1PX 0.38356 0.04462 -0.01751 -0.08815 -0.04532 45 1PY -0.03382 0.00061 -0.01899 -0.01884 0.04138 46 1PZ 0.05153 0.01786 -0.00375 -0.06460 -0.09322 47 17 H 1S 0.30670 0.05302 -0.02859 -0.14674 0.08141 48 18 H 1S -0.35513 -0.02595 0.00705 0.03067 0.17598 49 19 C 1S 0.06145 -0.02225 -0.00219 -0.08783 -0.12991 50 1PX 0.38387 0.04419 0.01804 0.08801 -0.04454 51 1PY 0.03442 -0.00007 -0.01901 -0.01885 -0.04103 52 1PZ 0.05119 0.01761 0.00401 0.06434 -0.09296 53 20 H 1S 0.30692 0.05239 0.02938 0.14625 0.08216 54 21 H 1S -0.35537 -0.02563 -0.00716 -0.03070 0.17536 55 22 H 1S 0.06432 0.10295 -0.05832 -0.26009 0.41763 56 23 H 1S 0.06431 0.10171 0.06101 0.25915 0.41776 51 52 53 54 55 V V V V V Eigenvalues -- 0.22342 0.23073 0.23449 0.23712 0.23926 1 1 C 1S -0.00012 0.02487 0.00002 0.00023 0.00003 2 1PX -0.00001 -0.00729 -0.00001 -0.00007 -0.00002 3 1PY 0.00716 -0.00002 -0.00115 -0.01215 0.00396 4 1PZ -0.00010 0.02450 0.00003 0.00024 0.00005 5 2 C 1S -0.00282 -0.01428 -0.00694 0.00474 -0.00410 6 1PX -0.00100 -0.00284 -0.01422 -0.01207 0.00103 7 1PY 0.00069 0.01265 0.02190 0.00363 -0.01154 8 1PZ -0.00161 0.00165 0.00444 0.00303 -0.00906 9 3 C 1S 0.00304 -0.01426 0.00685 -0.00477 0.00405 10 1PX 0.00104 -0.00291 0.01419 0.01215 -0.00099 11 1PY 0.00090 -0.01276 0.02186 0.00364 -0.01162 12 1PZ 0.00150 0.00161 -0.00434 -0.00306 0.00900 13 4 H 1S 0.00023 -0.05181 -0.00006 -0.00054 -0.00007 14 5 H 1S -0.00193 0.01979 0.02904 0.00343 -0.00980 15 6 H 1S 0.00156 0.01987 -0.02891 -0.00341 0.00984 16 7 H 1S 0.00003 -0.01280 -0.00001 -0.00011 -0.00001 17 8 O 1S 0.00009 0.00125 0.00094 0.00097 -0.00029 18 1PX 0.00268 0.00204 -0.00145 -0.00702 0.00114 19 1PY 0.00377 0.00071 -0.00272 -0.00711 0.00350 20 1PZ 0.00374 -0.00976 0.00161 -0.01188 0.00205 21 9 O 1S -0.00010 0.00125 -0.00094 -0.00093 0.00030 22 1PX -0.00274 0.00199 0.00144 0.00703 -0.00116 23 1PY 0.00382 -0.00062 -0.00269 -0.00713 0.00353 24 1PZ -0.00368 -0.00979 -0.00168 0.01176 -0.00210 25 10 C 1S 0.04142 -0.20673 0.31037 -0.03013 -0.08619 26 1PX -0.00120 -0.08950 0.15946 0.15259 0.20060 27 1PY -0.09050 0.17949 0.10975 -0.02400 -0.25276 28 1PZ 0.01808 0.11043 -0.19156 -0.14866 -0.24550 29 11 C 1S -0.09358 0.18412 0.18566 0.09336 0.00763 30 1PX -0.07711 0.02599 -0.05244 0.08306 0.07795 31 1PY 0.05255 -0.20344 -0.20934 0.04683 0.32544 32 1PZ 0.00141 -0.03824 0.03926 -0.08499 0.03382 33 12 C 1S 0.09308 0.18499 -0.18475 -0.09343 -0.00767 34 1PX 0.07721 0.02543 0.05287 -0.08396 -0.07901 35 1PY 0.05204 0.20465 -0.20814 0.04622 0.32515 36 1PZ -0.00125 -0.03697 -0.04031 0.08633 -0.03177 37 13 C 1S -0.04157 -0.20519 -0.31125 0.03151 0.08665 38 1PX 0.00143 -0.08831 -0.16011 -0.15231 -0.19995 39 1PY -0.09045 -0.18071 0.10777 -0.02392 -0.25390 40 1PZ -0.01845 0.10862 0.19248 0.14800 0.24414 41 14 H 1S -0.06320 0.33112 -0.35371 -0.14334 -0.27496 42 15 H 1S 0.06335 0.32936 0.35514 0.14157 0.27436 43 16 C 1S 0.07007 -0.17793 -0.07977 0.34549 -0.20413 44 1PX 0.43293 0.02851 0.04999 -0.12579 -0.04712 45 1PY -0.01645 0.11680 0.09708 -0.06381 -0.05354 46 1PZ 0.14310 -0.10074 0.01099 0.21256 -0.00668 47 17 H 1S 0.28230 0.19431 0.11923 -0.37875 0.07974 48 18 H 1S -0.40640 0.17517 0.04268 -0.27747 0.13964 49 19 C 1S -0.06995 -0.17838 0.07871 -0.34762 0.20294 50 1PX -0.43283 0.02838 -0.04995 0.12621 0.04744 51 1PY -0.01660 -0.11672 0.09633 -0.06386 -0.05415 52 1PZ -0.14282 -0.10133 -0.01099 -0.21354 0.00614 53 20 H 1S -0.28222 0.19449 -0.11805 0.38079 -0.07863 54 21 H 1S 0.40616 0.17576 -0.04180 0.27907 -0.13876 55 22 H 1S -0.10221 -0.30152 0.29188 0.01070 -0.25902 56 23 H 1S 0.10317 -0.30018 -0.29329 -0.01067 0.25926 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.02689 2 1PX 0.01308 3 1PY 0.00003 4 1PZ -0.03731 5 2 C 1S 0.00732 6 1PX -0.00839 7 1PY -0.00437 8 1PZ 0.00740 9 3 C 1S 0.00727 10 1PX -0.00835 11 1PY 0.00427 12 1PZ 0.00744 13 4 H 1S 0.07128 14 5 H 1S -0.00407 15 6 H 1S -0.00402 16 7 H 1S 0.01444 17 8 O 1S -0.00268 18 1PX 0.00286 19 1PY 0.00662 20 1PZ 0.01515 21 9 O 1S -0.00268 22 1PX 0.00292 23 1PY -0.00672 24 1PZ 0.01524 25 10 C 1S -0.21738 26 1PX -0.02847 27 1PY 0.17073 28 1PZ 0.06924 29 11 C 1S 0.02734 30 1PX 0.12098 31 1PY -0.00139 32 1PZ -0.17873 33 12 C 1S 0.02655 34 1PX 0.12006 35 1PY 0.00365 36 1PZ -0.17812 37 13 C 1S -0.21704 38 1PX -0.02984 39 1PY -0.17188 40 1PZ 0.07045 41 14 H 1S 0.26373 42 15 H 1S 0.26576 43 16 C 1S 0.31723 44 1PX -0.06515 45 1PY -0.18868 46 1PZ 0.08967 47 17 H 1S -0.30487 48 18 H 1S -0.23747 49 19 C 1S 0.31559 50 1PX -0.06439 51 1PY 0.18754 52 1PZ 0.08934 53 20 H 1S -0.30257 54 21 H 1S -0.23624 55 22 H 1S -0.01486 56 23 H 1S -0.01432 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX -0.10627 0.96774 3 1PY -0.00020 0.00001 0.68992 4 1PZ 0.08682 0.10464 -0.00044 1.00741 5 2 C 1S 0.02065 0.00153 -0.04163 -0.00459 1.13190 6 1PX -0.02159 0.01415 -0.04737 -0.01918 0.11093 7 1PY -0.05157 -0.02562 -0.01991 0.02509 -0.02400 8 1PZ 0.03379 -0.00032 0.05641 -0.01077 -0.08062 9 3 C 1S 0.02067 0.00151 0.04163 -0.00449 0.32749 10 1PX -0.02163 0.01412 0.04742 -0.01902 0.07608 11 1PY 0.05144 0.02564 -0.01962 -0.02514 -0.48918 12 1PZ 0.03397 -0.00012 -0.05649 -0.01103 0.05291 13 4 H 1S 0.56165 0.13588 -0.00113 0.78877 0.02512 14 5 H 1S 0.04573 0.04752 -0.07358 -0.03657 0.61671 15 6 H 1S 0.04571 0.04741 0.07374 -0.03633 -0.04413 16 7 H 1S 0.55886 -0.75208 0.00001 -0.28131 0.02858 17 8 O 1S 0.06170 0.11830 0.24059 -0.09766 0.01729 18 1PX -0.15778 -0.05796 -0.30179 0.13722 -0.01362 19 1PY -0.34110 -0.39677 -0.46109 0.32788 0.06937 20 1PZ 0.12794 0.13325 0.27914 -0.00360 -0.02889 21 9 O 1S 0.06169 0.11855 -0.24013 -0.09837 0.08774 22 1PX -0.15811 -0.05871 0.30182 0.13847 0.32821 23 1PY 0.34052 0.39678 -0.45853 -0.32908 0.16282 24 1PZ 0.12900 0.13477 -0.28029 -0.00547 -0.20573 25 10 C 1S -0.00174 -0.00195 0.00346 0.00052 -0.00877 26 1PX 0.00757 0.00839 0.00167 -0.00893 0.01218 27 1PY 0.00074 0.00044 -0.00265 0.00053 0.00134 28 1PZ 0.00390 0.00498 0.00698 -0.00734 0.00841 29 11 C 1S 0.00190 0.00232 -0.00321 -0.00204 0.02810 30 1PX -0.01022 -0.01028 0.01317 0.01095 -0.12752 31 1PY 0.00351 0.00322 -0.00150 -0.00281 0.05787 32 1PZ -0.00523 -0.00503 0.00336 0.00575 -0.07216 33 12 C 1S 0.00191 0.00233 0.00324 -0.00204 -0.00493 34 1PX -0.01022 -0.01027 -0.01320 0.01092 0.00384 35 1PY -0.00350 -0.00321 -0.00146 0.00278 0.00752 36 1PZ -0.00524 -0.00504 -0.00337 0.00577 0.00194 37 13 C 1S -0.00175 -0.00196 -0.00348 0.00051 -0.00697 38 1PX 0.00760 0.00842 -0.00165 -0.00894 0.05383 39 1PY -0.00074 -0.00044 -0.00265 -0.00053 0.00760 40 1PZ 0.00390 0.00498 -0.00701 -0.00738 0.04422 41 14 H 1S 0.00061 0.00044 -0.00125 -0.00037 0.00693 42 15 H 1S 0.00062 0.00044 0.00124 -0.00037 0.00332 43 16 C 1S -0.00958 -0.00111 -0.00345 -0.01308 -0.00142 44 1PX 0.01279 -0.00227 0.00502 0.02172 0.00713 45 1PY 0.00304 0.00101 0.00143 0.00823 -0.00159 46 1PZ -0.00318 -0.00235 0.00379 -0.00683 -0.00406 47 17 H 1S 0.00387 0.01131 -0.00912 0.00491 -0.00343 48 18 H 1S 0.00355 0.00136 0.00174 0.00127 0.01713 49 19 C 1S -0.00965 -0.00114 0.00348 -0.01314 -0.01114 50 1PX 0.01291 -0.00224 -0.00505 0.02183 -0.00253 51 1PY -0.00303 -0.00102 0.00145 -0.00819 0.00275 52 1PZ -0.00323 -0.00237 -0.00378 -0.00693 0.01212 53 20 H 1S 0.00386 0.01135 0.00910 0.00497 0.00260 54 21 H 1S 0.00358 0.00137 -0.00175 0.00128 0.00512 55 22 H 1S -0.00056 -0.00068 0.00132 0.00141 0.00777 56 23 H 1S -0.00057 -0.00069 -0.00128 0.00141 -0.00366 6 7 8 9 10 6 1PX 0.90492 7 1PY -0.08930 0.97670 8 1PZ 0.12003 0.05753 0.97967 9 3 C 1S 0.07620 0.48887 0.05496 1.13193 10 1PX 0.43208 -0.03178 0.26096 0.11108 0.90461 11 1PY 0.03142 -0.61494 0.08070 0.02443 0.08879 12 1PZ 0.26114 -0.08406 0.38914 -0.08032 0.12034 13 4 H 1S -0.03191 -0.00872 0.02730 0.02513 -0.03188 14 5 H 1S 0.19879 -0.50225 -0.51614 -0.04416 -0.00484 15 6 H 1S -0.00494 -0.02900 -0.03934 0.61659 0.19800 16 7 H 1S -0.04279 -0.00945 0.02791 0.02855 -0.04289 17 8 O 1S 0.02824 0.03365 -0.02512 0.08769 -0.22713 18 1PX -0.11770 -0.02164 -0.06197 0.32842 -0.32266 19 1PY -0.01198 0.03898 0.02188 -0.16182 0.26992 20 1PZ -0.06678 0.05451 -0.11437 -0.20605 0.43416 21 9 O 1S -0.22700 -0.09818 0.17642 0.01729 0.02823 22 1PX -0.32148 -0.23423 0.45360 -0.01369 -0.11778 23 1PY -0.27151 0.02654 0.20144 -0.06930 0.01213 24 1PZ 0.43355 0.14081 -0.10468 -0.02928 -0.06677 25 10 C 1S 0.00207 0.00667 -0.00462 -0.00698 -0.01117 26 1PX -0.01335 -0.02098 -0.00560 0.05390 0.15541 27 1PY -0.00046 0.00159 -0.00051 -0.00765 -0.01679 28 1PZ -0.01362 -0.01289 -0.02062 0.04422 0.12958 29 11 C 1S 0.10293 -0.02274 0.09699 -0.00493 -0.01438 30 1PX -0.30568 0.08415 -0.28079 0.00384 -0.00521 31 1PY 0.13210 -0.01977 0.09976 -0.00751 0.00718 32 1PZ -0.20582 0.04763 -0.15684 0.00188 -0.00490 33 12 C 1S -0.01445 0.00185 -0.01655 0.02837 0.10328 34 1PX -0.00520 0.01620 0.01290 -0.12797 -0.30537 35 1PY -0.00722 0.01069 0.00105 -0.05801 -0.13191 36 1PZ -0.00491 0.01222 0.00683 -0.07281 -0.20658 37 13 C 1S -0.01120 0.00158 -0.01045 -0.00881 0.00210 38 1PX 0.15592 -0.03175 0.14898 0.01222 -0.01334 39 1PY 0.01668 -0.00529 0.01985 -0.00136 0.00048 40 1PZ 0.13017 -0.02781 0.12525 0.00842 -0.01358 41 14 H 1S 0.02073 -0.00252 0.01829 0.00332 0.00635 42 15 H 1S 0.00636 0.00044 0.00323 0.00694 0.02071 43 16 C 1S -0.00778 -0.00004 -0.00077 -0.01114 -0.02325 44 1PX 0.02721 -0.00534 0.00659 -0.00254 -0.00724 45 1PY -0.00072 0.00444 0.00132 -0.00284 -0.00844 46 1PZ 0.01299 -0.00078 -0.00001 0.01211 0.03729 47 17 H 1S -0.02844 0.00222 -0.01368 0.00260 0.00173 48 18 H 1S 0.04754 -0.00805 0.03814 0.00513 0.01081 49 19 C 1S -0.02329 0.00300 -0.02215 -0.00143 -0.00778 50 1PX -0.00724 -0.00156 -0.00735 0.00717 0.02713 51 1PY 0.00825 -0.00274 0.00162 0.00164 0.00071 52 1PZ 0.03744 -0.00721 0.03188 -0.00401 0.01309 53 20 H 1S 0.00177 0.00237 0.00348 -0.00347 -0.02837 54 21 H 1S 0.01081 -0.00233 0.00882 0.01720 0.04752 55 22 H 1S -0.01194 0.01317 -0.00991 -0.00363 -0.00918 56 23 H 1S -0.00915 -0.00411 0.00255 0.00774 -0.01183 11 12 13 14 15 11 1PY 0.97712 12 1PZ -0.05752 0.97934 13 4 H 1S 0.00858 0.02732 0.87619 14 5 H 1S 0.02921 -0.03911 -0.00599 0.82322 15 6 H 1S 0.50396 -0.51491 -0.00599 0.01555 0.82328 16 7 H 1S 0.00934 0.02790 -0.05662 0.00122 0.00123 17 8 O 1S 0.09739 0.17658 0.00236 0.02249 -0.00951 18 1PX 0.23252 0.45427 -0.05187 0.05535 -0.00491 19 1PY 0.02808 -0.20045 0.04121 -0.04221 0.04039 20 1PZ -0.13984 -0.10553 -0.06850 -0.01238 0.02749 21 9 O 1S -0.03356 -0.02528 0.00233 -0.00950 0.02250 22 1PX 0.02176 -0.06192 -0.05180 -0.00487 0.05537 23 1PY 0.03928 -0.02142 -0.04108 -0.04048 0.04231 24 1PZ -0.05403 -0.11465 -0.06858 0.02735 -0.01219 25 10 C 1S -0.00155 -0.01045 0.00034 0.00219 0.00089 26 1PX 0.03136 0.14868 0.00518 0.03700 -0.01570 27 1PY -0.00527 -0.01998 -0.00102 -0.00787 0.00223 28 1PZ 0.02745 0.12483 0.00491 0.03163 -0.01507 29 11 C 1S -0.00181 -0.01650 0.00265 -0.00249 0.01298 30 1PX -0.01621 0.01292 -0.01061 0.00771 -0.04390 31 1PY 0.01066 -0.00110 0.00516 -0.00830 0.01866 32 1PZ -0.01216 0.00680 -0.00840 -0.00342 -0.02665 33 12 C 1S 0.02264 0.09746 0.00266 0.01300 -0.00257 34 1PX -0.08357 -0.28112 -0.01058 -0.04379 0.00780 35 1PY -0.01944 -0.09979 -0.00515 -0.01861 0.00833 36 1PZ -0.04751 -0.15757 -0.00843 -0.02668 -0.00332 37 13 C 1S -0.00666 -0.00465 0.00034 0.00088 0.00219 38 1PX 0.02096 -0.00546 0.00521 -0.01570 0.03709 39 1PY 0.00157 0.00056 0.00102 -0.00221 0.00785 40 1PZ 0.01293 -0.02056 0.00495 -0.01509 0.03176 41 14 H 1S -0.00045 0.00320 0.00087 0.00612 0.00375 42 15 H 1S 0.00247 0.01828 0.00087 0.00374 0.00614 43 16 C 1S -0.00295 -0.02212 -0.00254 -0.00007 0.00568 44 1PX 0.00157 -0.00736 -0.00461 0.00164 0.00184 45 1PY -0.00276 -0.00180 0.00132 -0.00105 0.00166 46 1PZ 0.00712 0.03181 0.00185 0.00184 -0.00433 47 17 H 1S -0.00239 0.00344 0.02815 0.00657 -0.00209 48 18 H 1S 0.00231 0.00881 0.00225 -0.00153 0.00381 49 19 C 1S 0.00004 -0.00081 -0.00255 0.00568 -0.00001 50 1PX 0.00535 0.00660 -0.00464 0.00183 0.00164 51 1PY 0.00444 -0.00132 -0.00135 -0.00163 0.00109 52 1PZ 0.00082 0.00007 0.00185 -0.00434 0.00177 53 20 H 1S -0.00222 -0.01368 0.02837 -0.00208 0.00658 54 21 H 1S 0.00796 0.03818 0.00224 0.00380 -0.00157 55 22 H 1S 0.00416 0.00262 -0.00090 -0.00175 0.01052 56 23 H 1S -0.01307 -0.00984 -0.00090 0.01060 -0.00176 16 17 18 19 20 16 7 H 1S 0.87188 17 8 O 1S -0.00019 1.85708 18 1PX 0.04512 -0.08213 1.48786 19 1PY 0.04347 0.25316 -0.02299 1.39646 20 1PZ 0.06238 0.04517 0.31808 0.04662 1.68455 21 9 O 1S -0.00019 0.02581 -0.03801 0.00405 0.03857 22 1PX 0.04517 -0.03802 0.00077 0.01772 0.03032 23 1PY -0.04360 -0.00419 -0.01801 0.16258 0.02795 24 1PZ 0.06222 0.03853 0.03038 -0.02746 0.01450 25 10 C 1S 0.00225 -0.00017 0.00493 -0.00121 0.00052 26 1PX -0.00785 -0.00318 -0.05568 0.00871 -0.04963 27 1PY -0.00005 0.00117 0.00663 -0.00163 0.00469 28 1PZ -0.00399 -0.00368 -0.04605 0.00752 -0.04277 29 11 C 1S -0.00319 0.00075 0.00475 -0.00138 -0.00090 30 1PX 0.01001 -0.00383 -0.01087 0.00908 0.01452 31 1PY -0.00286 0.00150 0.00630 -0.00510 -0.00882 32 1PZ 0.00586 -0.00227 -0.00982 0.00619 0.00918 33 12 C 1S -0.00320 -0.00263 -0.02811 -0.00065 -0.02871 34 1PX 0.00999 0.00408 0.06412 -0.00826 0.07929 35 1PY 0.00284 -0.00315 0.02170 -0.00010 0.03371 36 1PZ 0.00587 -0.00266 0.03691 0.00435 0.05586 37 13 C 1S 0.00226 0.00435 0.00963 -0.00458 -0.00307 38 1PX -0.00788 -0.00422 0.01414 0.00211 0.01086 39 1PY 0.00005 0.00182 0.00543 -0.00299 -0.00115 40 1PZ -0.00400 0.00190 0.02477 -0.00381 0.00873 41 14 H 1S -0.00077 0.00068 0.00021 -0.00045 -0.00184 42 15 H 1S -0.00077 -0.00014 -0.00451 0.00037 -0.00570 43 16 C 1S 0.00442 0.00040 0.00594 0.00021 0.00978 44 1PX -0.00634 0.00049 0.00488 -0.00176 -0.00228 45 1PY 0.00005 -0.00040 0.00038 0.00128 0.00201 46 1PZ -0.00055 -0.00050 -0.01133 0.00191 -0.01318 47 17 H 1S 0.00325 0.00052 -0.00190 0.00084 0.00096 48 18 H 1S -0.00266 -0.00017 0.00053 -0.00180 -0.00596 49 19 C 1S 0.00446 -0.00725 -0.01555 0.00577 -0.01090 50 1PX -0.00641 0.00939 0.00535 -0.00647 0.00606 51 1PY -0.00003 -0.00299 -0.00611 0.00333 -0.00663 52 1PZ -0.00054 0.00084 0.00132 -0.00428 -0.01160 53 20 H 1S 0.00325 0.00301 0.01907 0.00838 0.03155 54 21 H 1S -0.00268 0.00355 0.00168 -0.00592 -0.00796 55 22 H 1S 0.00041 -0.00008 0.00027 0.00326 0.00513 56 23 H 1S 0.00041 0.00004 0.00122 0.00145 0.00648 21 22 23 24 25 21 9 O 1S 1.85705 22 1PX -0.08185 1.48799 23 1PY -0.25338 0.02221 1.39683 24 1PZ 0.04455 0.31817 -0.04703 1.68388 25 10 C 1S 0.00433 0.00956 0.00458 -0.00307 1.10311 26 1PX -0.00421 0.01408 -0.00214 0.01085 0.04835 27 1PY -0.00182 -0.00543 -0.00299 0.00115 -0.03862 28 1PZ 0.00185 0.02458 0.00374 0.00872 -0.03307 29 11 C 1S -0.00260 -0.02804 0.00073 -0.02865 0.29515 30 1PX 0.00408 0.06435 0.00803 0.07960 0.34361 31 1PY 0.00313 -0.02182 0.00000 -0.03383 0.23495 32 1PZ -0.00263 0.03689 -0.00448 0.05577 -0.26440 33 12 C 1S 0.00075 0.00473 0.00138 -0.00091 0.00142 34 1PX -0.00380 -0.01066 -0.00907 0.01456 -0.00388 35 1PY -0.00148 -0.00620 -0.00511 0.00885 0.00607 36 1PZ -0.00227 -0.00976 -0.00623 0.00925 -0.00255 37 13 C 1S -0.00017 0.00494 0.00121 0.00053 0.28543 38 1PX -0.00319 -0.05583 -0.00861 -0.04989 0.02305 39 1PY -0.00117 -0.00659 -0.00161 -0.00467 -0.48683 40 1PZ -0.00369 -0.04622 -0.00743 -0.04304 0.02218 41 14 H 1S -0.00014 -0.00453 -0.00036 -0.00572 0.57341 42 15 H 1S 0.00067 0.00018 0.00045 -0.00185 -0.01553 43 16 C 1S -0.00728 -0.01559 -0.00573 -0.01097 -0.00115 44 1PX 0.00943 0.00538 0.00646 0.00611 -0.01312 45 1PY 0.00302 0.00616 0.00330 0.00676 -0.00127 46 1PZ 0.00084 0.00128 0.00432 -0.01156 0.00671 47 17 H 1S 0.00304 0.01917 -0.00854 0.03167 0.03662 48 18 H 1S 0.00355 0.00167 0.00595 -0.00796 0.00198 49 19 C 1S 0.00040 0.00596 -0.00023 0.00980 -0.02068 50 1PX 0.00049 0.00484 0.00175 -0.00228 -0.00383 51 1PY 0.00040 -0.00032 0.00130 -0.00194 0.01013 52 1PZ -0.00050 -0.01138 -0.00188 -0.01326 0.01845 53 20 H 1S 0.00052 -0.00189 -0.00085 0.00094 0.00509 54 21 H 1S -0.00017 0.00051 0.00182 -0.00596 0.00464 55 22 H 1S 0.00006 0.00126 -0.00146 0.00653 0.04534 56 23 H 1S -0.00006 0.00032 -0.00322 0.00511 -0.01938 26 27 28 29 30 26 1PX 1.02339 27 1PY -0.02676 1.00395 28 1PZ 0.00947 0.01628 1.07072 29 11 C 1S -0.37154 -0.22100 0.25757 1.12205 30 1PX 0.13184 -0.30545 0.62406 -0.02732 0.94927 31 1PY -0.33988 -0.04179 0.10285 -0.05339 0.01393 32 1PZ 0.51551 0.16747 0.09056 -0.00857 -0.00940 33 12 C 1S 0.00025 -0.00288 -0.00485 -0.03744 0.03750 34 1PX -0.00791 -0.02119 -0.03310 0.03726 -0.21325 35 1PY 0.01199 0.00813 -0.01239 0.03308 -0.07489 36 1PZ -0.01445 0.00678 -0.01367 0.01591 -0.12346 37 13 C 1S 0.02191 0.48679 0.02431 0.00142 -0.00388 38 1PX 0.37319 0.02510 0.25365 0.00025 -0.00796 39 1PY -0.02371 -0.64925 -0.00907 0.00291 0.02128 40 1PZ 0.25363 0.00547 0.33116 -0.00484 -0.03310 41 14 H 1S 0.42965 -0.39806 -0.54009 -0.02060 -0.00935 42 15 H 1S -0.00485 -0.01929 -0.00408 0.03789 0.06147 43 16 C 1S 0.00312 -0.00232 -0.01369 0.22989 -0.12834 44 1PX -0.01253 0.01640 -0.02977 0.11913 0.06856 45 1PY -0.00303 0.00458 0.01466 -0.15884 0.05130 46 1PZ -0.05210 -0.00442 -0.00754 -0.44273 0.23586 47 17 H 1S -0.00476 -0.02881 0.05461 -0.00542 -0.01541 48 18 H 1S -0.06651 0.00548 -0.05362 -0.00337 0.03831 49 19 C 1S 0.00077 -0.00938 -0.01633 0.00229 -0.00073 50 1PX -0.01306 -0.00173 -0.01036 -0.00481 0.01765 51 1PY -0.04411 -0.00836 -0.01900 0.00146 0.00628 52 1PZ 0.02914 0.01929 0.03143 0.00191 0.01010 53 20 H 1S -0.00065 0.00214 0.00025 0.02402 -0.02095 54 21 H 1S 0.00350 0.00169 0.00866 0.01363 0.02253 55 22 H 1S 0.00303 0.06533 0.00582 0.01632 -0.01379 56 23 H 1S 0.02770 0.00944 -0.00573 0.56746 -0.11160 31 32 33 34 35 31 1PY 1.04516 32 1PZ 0.00930 0.96454 33 12 C 1S -0.03312 0.01587 1.12207 34 1PX 0.07482 -0.12296 -0.02742 0.94907 35 1PY 0.03492 -0.04507 0.05338 -0.01413 1.04517 36 1PZ 0.04551 -0.12712 -0.00832 -0.00962 -0.00899 37 13 C 1S -0.00607 -0.00258 0.29506 0.34434 -0.23287 38 1PX -0.01196 -0.01454 -0.37228 0.12958 0.33790 39 1PY 0.00814 -0.00674 0.21888 0.30325 -0.03903 40 1PZ 0.01241 -0.01371 0.25823 0.62554 -0.10187 41 14 H 1S -0.01517 0.01073 0.03787 0.06157 -0.02102 42 15 H 1S 0.02128 -0.02202 -0.02060 -0.00940 0.01509 43 16 C 1S 0.19515 0.35852 0.00230 -0.00076 0.00639 44 1PX 0.06785 0.19663 -0.00481 0.01768 0.00323 45 1PY -0.01867 -0.26234 -0.00147 -0.00633 0.01295 46 1PZ -0.30882 -0.51589 0.00191 0.01000 0.01533 47 17 H 1S -0.00244 -0.00421 0.02399 -0.02093 -0.01953 48 18 H 1S -0.01367 0.02062 0.01364 0.02253 -0.00075 49 19 C 1S -0.00639 0.00160 0.22987 -0.12772 -0.19702 50 1PX -0.00324 0.00893 0.11840 0.06899 -0.06832 51 1PY 0.01292 0.02280 0.16100 -0.05204 -0.02148 52 1PZ -0.01535 0.01815 -0.44209 0.23468 0.31160 53 20 H 1S 0.01940 0.02010 -0.00544 -0.01536 0.00244 54 21 H 1S 0.00055 0.05123 -0.00338 0.03830 0.01366 55 22 H 1S 0.01228 -0.00620 0.56741 -0.11317 0.79228 56 23 H 1S -0.79216 -0.07117 0.01632 -0.01370 -0.01226 36 37 38 39 40 36 1PZ 0.96427 37 13 C 1S -0.26527 1.10314 38 1PX 0.51718 0.04828 1.02337 39 1PY -0.16669 0.03891 0.02679 1.00427 40 1PZ 0.08948 -0.03286 0.00975 -0.01650 1.07079 41 14 H 1S -0.02208 -0.01553 -0.00489 0.01930 -0.00399 42 15 H 1S 0.01080 0.57344 0.42874 0.40146 -0.53826 43 16 C 1S 0.00162 -0.02067 0.00075 0.00946 -0.01629 44 1PX 0.00904 -0.00382 -0.01321 0.00177 -0.01044 45 1PY -0.02282 -0.01020 0.04394 -0.00823 0.01881 46 1PZ 0.01812 0.01841 0.02939 -0.01939 0.03145 47 17 H 1S 0.01992 0.00508 -0.00066 -0.00214 0.00022 48 18 H 1S 0.05132 0.00465 0.00353 -0.00172 0.00867 49 19 C 1S 0.35774 -0.00117 0.00311 0.00238 -0.01369 50 1PX 0.19525 -0.01312 -0.01245 -0.01631 -0.02974 51 1PY 0.26498 0.00120 0.00322 0.00459 -0.01468 52 1PZ -0.51363 0.00671 -0.05210 0.00433 -0.00760 53 20 H 1S -0.00421 0.03664 -0.00496 0.02856 0.05467 54 21 H 1S 0.02069 0.00194 -0.06638 -0.00544 -0.05364 55 22 H 1S -0.06743 -0.01937 0.02779 -0.00934 -0.00571 56 23 H 1S -0.00622 0.04534 0.00326 -0.06535 0.00560 41 42 43 44 45 41 14 H 1S 0.85788 42 15 H 1S -0.01407 0.85786 43 16 C 1S 0.03884 0.00816 1.08576 44 1PX 0.01773 -0.00080 -0.01598 1.14042 45 1PY -0.02169 0.00363 -0.02337 0.01148 0.99985 46 1PZ -0.06703 -0.00666 0.04284 0.02565 -0.02747 47 17 H 1S -0.00874 0.00792 0.50767 -0.76609 -0.27802 48 18 H 1S -0.00056 0.00062 0.50601 0.56676 -0.25992 49 19 C 1S 0.00816 0.03883 0.20130 0.00423 0.43902 50 1PX -0.00080 0.01762 0.00516 0.06481 0.00236 51 1PY -0.00360 0.02202 -0.43890 -0.00061 -0.74525 52 1PZ -0.00668 -0.06692 -0.02551 -0.00805 -0.01502 53 20 H 1S 0.00792 -0.00875 -0.00657 0.00728 -0.00896 54 21 H 1S 0.00061 -0.00055 -0.00503 -0.01064 -0.00342 55 22 H 1S -0.01271 -0.01365 0.03419 0.00200 0.06295 56 23 H 1S -0.01365 -0.01271 -0.02141 -0.00549 0.00484 46 47 48 49 50 46 1PZ 1.03220 47 17 H 1S 0.20891 0.85739 48 18 H 1S 0.56175 0.01943 0.86222 49 19 C 1S -0.02359 -0.00656 -0.00506 1.08578 50 1PX -0.00807 0.00728 -0.01063 -0.01598 1.14048 51 1PY 0.01134 0.00895 0.00340 0.02314 -0.01124 52 1PZ 0.08795 0.00711 0.00074 0.04291 0.02550 53 20 H 1S 0.00708 -0.02547 0.04151 0.50770 -0.76651 54 21 H 1S 0.00071 0.04159 -0.03116 0.50598 0.56672 55 22 H 1S -0.00338 -0.00725 -0.00391 -0.02141 -0.00547 56 23 H 1S 0.02920 -0.00556 0.00526 0.03418 0.00213 51 52 53 54 55 51 1PY 0.99960 52 1PZ 0.02738 1.03241 53 20 H 1S 0.27545 0.21079 0.85746 54 21 H 1S 0.25867 0.56240 0.01943 0.86220 55 22 H 1S -0.00497 0.02920 -0.00555 0.00525 0.87018 56 23 H 1S -0.06294 -0.00364 -0.00726 -0.00390 0.00758 56 56 23 H 1S 0.87019 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX 0.00000 0.96774 3 1PY 0.00000 0.00000 0.68992 4 1PZ 0.00000 0.00000 0.00000 1.00741 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13190 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.90492 7 1PY 0.00000 0.97670 8 1PZ 0.00000 0.00000 0.97967 9 3 C 1S 0.00000 0.00000 0.00000 1.13193 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90461 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97712 12 1PZ 0.00000 0.97934 13 4 H 1S 0.00000 0.00000 0.87619 14 5 H 1S 0.00000 0.00000 0.00000 0.82322 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.82328 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87188 17 8 O 1S 0.00000 1.85708 18 1PX 0.00000 0.00000 1.48786 19 1PY 0.00000 0.00000 0.00000 1.39646 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.68455 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 O 1S 1.85705 22 1PX 0.00000 1.48799 23 1PY 0.00000 0.00000 1.39683 24 1PZ 0.00000 0.00000 0.00000 1.68388 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10311 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.02339 27 1PY 0.00000 1.00395 28 1PZ 0.00000 0.00000 1.07072 29 11 C 1S 0.00000 0.00000 0.00000 1.12205 30 1PX 0.00000 0.00000 0.00000 0.00000 0.94927 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.04516 32 1PZ 0.00000 0.96454 33 12 C 1S 0.00000 0.00000 1.12207 34 1PX 0.00000 0.00000 0.00000 0.94907 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04517 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.96427 37 13 C 1S 0.00000 1.10314 38 1PX 0.00000 0.00000 1.02337 39 1PY 0.00000 0.00000 0.00000 1.00427 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.07079 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.85788 42 15 H 1S 0.00000 0.85786 43 16 C 1S 0.00000 0.00000 1.08576 44 1PX 0.00000 0.00000 0.00000 1.14042 45 1PY 0.00000 0.00000 0.00000 0.00000 0.99985 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03220 47 17 H 1S 0.00000 0.85739 48 18 H 1S 0.00000 0.00000 0.86222 49 19 C 1S 0.00000 0.00000 0.00000 1.08578 50 1PX 0.00000 0.00000 0.00000 0.00000 1.14048 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.99960 52 1PZ 0.00000 1.03241 53 20 H 1S 0.00000 0.00000 0.85746 54 21 H 1S 0.00000 0.00000 0.00000 0.86220 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87018 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87019 Gross orbital populations: 1 1 1 C 1S 1.12623 2 1PX 0.96774 3 1PY 0.68992 4 1PZ 1.00741 5 2 C 1S 1.13190 6 1PX 0.90492 7 1PY 0.97670 8 1PZ 0.97967 9 3 C 1S 1.13193 10 1PX 0.90461 11 1PY 0.97712 12 1PZ 0.97934 13 4 H 1S 0.87619 14 5 H 1S 0.82322 15 6 H 1S 0.82328 16 7 H 1S 0.87188 17 8 O 1S 1.85708 18 1PX 1.48786 19 1PY 1.39646 20 1PZ 1.68455 21 9 O 1S 1.85705 22 1PX 1.48799 23 1PY 1.39683 24 1PZ 1.68388 25 10 C 1S 1.10311 26 1PX 1.02339 27 1PY 1.00395 28 1PZ 1.07072 29 11 C 1S 1.12205 30 1PX 0.94927 31 1PY 1.04516 32 1PZ 0.96454 33 12 C 1S 1.12207 34 1PX 0.94907 35 1PY 1.04517 36 1PZ 0.96427 37 13 C 1S 1.10314 38 1PX 1.02337 39 1PY 1.00427 40 1PZ 1.07079 41 14 H 1S 0.85788 42 15 H 1S 0.85786 43 16 C 1S 1.08576 44 1PX 1.14042 45 1PY 0.99985 46 1PZ 1.03220 47 17 H 1S 0.85739 48 18 H 1S 0.86222 49 19 C 1S 1.08578 50 1PX 1.14048 51 1PY 0.99960 52 1PZ 1.03241 53 20 H 1S 0.85746 54 21 H 1S 0.86220 55 22 H 1S 0.87018 56 23 H 1S 0.87019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993202 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.992992 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.876187 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823217 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871882 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425945 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425747 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.201182 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.081022 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080581 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.201566 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857882 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857855 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258227 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857391 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862216 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.258285 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857464 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862204 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870182 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870192 Mulliken charges: 1 1 C 0.208700 2 C 0.006798 3 C 0.007008 4 H 0.123813 5 H 0.176783 6 H 0.176722 7 H 0.128118 8 O -0.425945 9 O -0.425747 10 C -0.201182 11 C -0.081022 12 C -0.080581 13 C -0.201566 14 H 0.142118 15 H 0.142145 16 C -0.258227 17 H 0.142609 18 H 0.137784 19 C -0.258285 20 H 0.142536 21 H 0.137796 22 H 0.129818 23 H 0.129808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460631 2 C 0.183581 3 C 0.183730 8 O -0.425945 9 O -0.425747 10 C -0.059064 11 C 0.048786 12 C 0.049237 13 C -0.059422 16 C 0.022166 19 C 0.022047 APT charges: 1 1 C 0.208700 2 C 0.006798 3 C 0.007008 4 H 0.123813 5 H 0.176783 6 H 0.176722 7 H 0.128118 8 O -0.425945 9 O -0.425747 10 C -0.201182 11 C -0.081022 12 C -0.080581 13 C -0.201566 14 H 0.142118 15 H 0.142145 16 C -0.258227 17 H 0.142609 18 H 0.137784 19 C -0.258285 20 H 0.142536 21 H 0.137796 22 H 0.129818 23 H 0.129808 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460631 2 C 0.183581 3 C 0.183730 8 O -0.425945 9 O -0.425747 10 C -0.059064 11 C 0.048786 12 C 0.049237 13 C -0.059422 16 C 0.022166 19 C 0.022047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0700 Y= -0.0015 Z= 0.2330 Tot= 0.2433 N-N= 3.833656578705D+02 E-N=-6.904653862882D+02 KE=-3.754902863818D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169891 -1.024681 2 O -1.083880 -1.115484 3 O -1.061956 -0.869015 4 O -0.971836 -0.974425 5 O -0.947507 -0.964111 6 O -0.943812 -0.982707 7 O -0.870947 -0.804207 8 O -0.805736 -0.745580 9 O -0.783585 -0.807170 10 O -0.764677 -0.793699 11 O -0.657741 -0.622412 12 O -0.646348 -0.619352 13 O -0.624530 -0.617305 14 O -0.599615 -0.643644 15 O -0.572035 -0.472128 16 O -0.570948 -0.540446 17 O -0.558000 -0.580314 18 O -0.524322 -0.499596 19 O -0.503375 -0.527328 20 O -0.500860 -0.465138 21 O -0.492311 -0.516478 22 O -0.489778 -0.350369 23 O -0.474306 -0.404956 24 O -0.463214 -0.468000 25 O -0.433047 -0.424635 26 O -0.424072 -0.433229 27 O -0.422742 -0.444437 28 O -0.392725 -0.386257 29 O -0.308187 -0.376291 30 O -0.301901 -0.301121 31 V 0.011596 -0.282798 32 V 0.014583 -0.299726 33 V 0.058974 -0.187674 34 V 0.078992 -0.152311 35 V 0.086252 -0.259048 36 V 0.109590 -0.133737 37 V 0.150543 -0.219138 38 V 0.153211 -0.229132 39 V 0.158983 -0.146622 40 V 0.166122 -0.166817 41 V 0.177832 -0.273409 42 V 0.179309 -0.222139 43 V 0.184529 -0.186218 44 V 0.185216 -0.246038 45 V 0.194131 -0.229498 46 V 0.202632 -0.265742 47 V 0.207599 -0.260456 48 V 0.208742 -0.242834 49 V 0.213926 -0.269475 50 V 0.217961 -0.266530 51 V 0.223422 -0.252212 52 V 0.230728 -0.264161 53 V 0.234489 -0.249885 54 V 0.237124 -0.260326 55 V 0.239255 -0.215309 56 V 0.239914 -0.249498 Total kinetic energy from orbitals=-3.754902863818D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.518 0.041 83.843 -10.169 0.053 46.263 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 0.000002094 0.000000723 0.000001964 2 6 0.000003837 0.000048655 -0.000001812 3 6 -0.000004313 -0.000046453 -0.000011600 4 1 0.000010765 -0.000011340 -0.000013754 5 1 -0.000012902 0.000003082 -0.000008482 6 1 -0.000029879 -0.000001482 -0.000000450 7 1 -0.000000409 -0.000000979 0.000003417 8 8 0.000005034 -0.000003331 -0.000015440 9 8 -0.000010589 0.000002016 -0.000007655 10 6 -0.000019435 -0.000038427 0.000018161 11 6 0.000025605 0.000018116 -0.000011905 12 6 0.000053284 -0.000021567 -0.000022573 13 6 -0.000033337 0.000049774 0.000040240 14 1 0.000000722 -0.000001304 0.000003794 15 1 0.000002582 0.000001253 0.000004778 16 6 -0.000002583 -0.000009058 -0.000003775 17 1 -0.000005999 0.000006876 0.000022493 18 1 0.000006336 0.000003223 -0.000004240 19 6 -0.000003214 0.000006416 0.000003891 20 1 0.000003756 0.000004087 0.000006344 21 1 0.000006327 -0.000005324 -0.000003657 22 1 0.000002084 -0.000002693 -0.000000756 23 1 0.000000236 -0.000002262 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053284 RMS 0.000017077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341264 -0.001342 0.377286 2 6 0 -0.594720 -0.706057 -0.968024 3 6 0 -0.594968 0.709198 -0.965363 4 1 0 -2.200373 -0.002858 1.465855 5 1 0 -0.363253 -1.407094 -1.749436 6 1 0 -0.364598 1.412639 -1.745095 7 1 0 -3.382850 -0.001386 0.029050 8 8 0 -1.678068 1.164528 -0.178014 9 8 0 -1.676784 -1.164870 -0.181574 10 6 0 2.046129 -0.694511 -0.687130 11 6 0 1.099086 -1.351067 0.111321 12 6 0 1.095295 1.351100 0.116871 13 6 0 2.044454 0.700397 -0.684139 14 1 0 2.647122 -1.245670 -1.403560 15 1 0 2.644177 1.256160 -1.398028 16 6 0 0.723727 -0.773943 1.453029 17 1 0 -0.267380 -1.164918 1.760842 18 1 0 1.443776 -1.147405 2.209908 19 6 0 0.722088 0.767242 1.456388 20 1 0 -0.269556 1.154662 1.766882 21 1 0 1.442015 1.138921 2.214270 22 1 0 0.951210 2.427933 0.031847 23 1 0 0.957025 -2.427686 0.021110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314497 0.000000 3 C 2.314546 1.415258 0.000000 4 H 1.097650 2.999395 2.999194 0.000000 5 H 3.226703 1.075005 2.268734 3.960427 0.000000 6 H 3.226616 2.268406 1.075119 3.960290 2.819736 7 H 1.098257 3.043745 3.044022 1.860823 3.775843 8 O 1.451702 2.301488 1.414337 2.082762 3.288061 9 O 1.451777 1.414169 2.301474 2.082892 2.059667 10 C 4.567568 2.655770 3.003865 4.811081 2.727891 11 C 3.705199 2.109502 2.876414 3.812985 2.367274 12 C 3.702277 2.874899 2.107192 3.809776 3.635670 13 C 4.566572 3.003987 2.654376 4.809948 3.372451 14 H 5.440934 3.315179 3.811125 5.768564 3.034476 15 H 5.439455 3.811253 3.313371 5.766855 4.032498 16 C 3.338908 2.757609 3.128463 3.024086 3.440666 17 H 2.751206 2.786470 3.324428 2.274613 3.519928 18 H 4.358726 3.801250 4.205449 3.891455 4.359954 19 C 3.337560 3.127677 2.757332 3.022238 4.022811 20 H 2.749418 3.323810 2.787380 2.271239 4.351535 21 H 4.357511 4.204666 3.800529 3.889829 5.045011 22 H 4.106225 3.634767 2.517765 4.230555 4.428116 23 H 4.110076 2.519981 3.636187 4.235120 2.433018 6 7 8 9 10 6 H 0.000000 7 H 3.775831 0.000000 8 O 2.059735 2.075695 0.000000 9 O 3.287853 2.075745 2.329401 0.000000 10 C 3.372087 5.519705 4.193432 3.786411 0.000000 11 C 3.636855 4.681469 3.758260 2.797483 1.401956 12 C 2.366853 4.678752 2.795230 3.755476 2.394791 13 C 2.726985 5.518764 3.785334 4.192780 1.394912 14 H 4.031588 6.321485 5.100813 4.493990 1.085468 15 H 3.032766 6.320050 4.492064 5.100182 2.160591 16 C 4.024125 4.414582 3.490930 2.930394 2.517009 17 H 4.352568 3.749542 3.342981 2.399876 3.400908 18 H 5.046394 5.419024 4.559947 3.931589 2.993455 19 C 3.441935 4.413456 2.930846 3.488634 2.912812 20 H 3.522721 3.748214 2.401379 3.340210 3.847598 21 H 4.360658 5.418007 3.931742 4.557897 3.484902 22 H 2.433042 4.968468 2.924609 4.456471 3.386064 23 H 4.428799 4.972073 4.459526 2.927924 2.166021 11 12 13 14 15 11 C 0.000000 12 C 2.702175 0.000000 13 C 2.394782 1.402118 0.000000 14 H 2.168499 3.385719 2.160544 0.000000 15 H 3.385716 2.168633 1.085439 2.501837 0.000000 16 C 1.508027 2.537556 2.912985 3.475928 3.992239 17 H 2.150070 3.299981 3.847325 4.302823 4.931252 18 H 2.136436 3.277922 3.485785 3.809836 4.498366 19 C 2.537433 1.508138 2.516938 3.992102 3.475796 20 H 3.300415 2.150335 3.401250 4.931562 4.303115 21 H 3.277199 2.136426 2.992660 4.497471 3.808889 22 H 3.782727 1.089751 2.166149 4.293235 2.506738 23 H 1.089692 3.782528 3.385968 2.506646 4.293152 16 17 18 19 20 16 C 0.000000 17 H 1.109011 0.000000 18 H 1.109419 1.769186 0.000000 19 C 1.541189 2.192027 2.180482 0.000000 20 H 2.191947 2.319589 2.903669 1.108990 0.000000 21 H 2.180475 2.904359 2.286331 1.109425 1.769146 22 H 3.510486 4.169288 4.215402 2.199934 2.474233 23 H 2.199929 2.473948 2.582031 3.510383 4.169585 21 22 23 21 H 0.000000 22 H 2.581745 0.000000 23 H 4.214955 4.855634 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): 1.9038622 1.1009405 1.0258033 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 383.5228188338 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.036814 -0.000077 0.036604 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) = -0.669444861853E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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=8.58D-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=8.14D-06 Max=8.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.49D-07 Max=4.54D-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=1.54D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=2.02D-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 0.000801377 0.000002950 -0.000465482 2 6 0.011885820 -0.007552869 0.008235247 3 6 0.011893741 0.007544039 0.008280269 4 1 0.000023454 -0.000011438 -0.000041662 5 1 -0.001258213 0.000759749 -0.000868343 6 1 -0.001272020 -0.000756853 -0.000859206 7 1 0.000077204 -0.000001128 -0.000051130 8 8 0.000108364 -0.000432989 -0.000665933 9 8 0.000101784 0.000433227 -0.000659263 10 6 0.002420826 0.005207985 -0.002740526 11 6 -0.015001795 0.002755809 -0.005184218 12 6 -0.014993945 -0.002770135 -0.005230525 13 6 0.002420649 -0.005179040 -0.002743064 14 1 0.000577195 -0.000177649 0.000666041 15 1 0.000578635 0.000176130 0.000668058 16 6 0.000558372 -0.000133565 0.000747994 17 1 0.000053054 0.000046104 0.000245438 18 1 0.000134866 -0.000045286 -0.000127085 19 6 0.000556319 0.000130536 0.000751710 20 1 0.000063228 -0.000035932 0.000229148 21 1 0.000135065 0.000044436 -0.000127765 22 1 0.000070879 -0.000073500 -0.000029833 23 1 0.000065140 0.000069419 -0.000029869 ------------------------------------------------------------------- Cartesian Forces: Max 0.015001795 RMS 0.004073165 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 = 0.000014968 at pt 45 Maximum DWI gradient std dev = 0.024303589 at pt 32 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 0.25771 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340352 -0.001343 0.376746 2 6 0 -0.581387 -0.714254 -0.958555 3 6 0 -0.581635 0.717382 -0.955842 4 1 0 -2.200111 -0.002963 1.465454 5 1 0 -0.379593 -1.399133 -1.763751 6 1 0 -0.381042 1.404759 -1.759364 7 1 0 -3.381918 -0.001388 0.028355 8 8 0 -1.678042 1.164174 -0.178558 9 8 0 -1.676757 -1.164520 -0.182125 10 6 0 2.048781 -0.688696 -0.690124 11 6 0 1.082253 -1.347903 0.105358 12 6 0 1.078474 1.347927 0.110867 13 6 0 2.047121 0.694605 -0.687148 14 1 0 2.655415 -1.248496 -1.394881 15 1 0 2.652484 1.258967 -1.389317 16 6 0 0.724395 -0.774084 1.453913 17 1 0 -0.266755 -1.164247 1.764102 18 1 0 1.445547 -1.148058 2.208411 19 6 0 0.722765 0.767386 1.457266 20 1 0 -0.268891 1.154100 1.770005 21 1 0 1.443787 1.139569 2.212773 22 1 0 0.952413 2.427576 0.031648 23 1 0 0.958154 -2.427323 0.020903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.320609 0.000000 3 C 2.320655 1.431639 0.000000 4 H 1.097705 3.000337 3.000173 0.000000 5 H 3.221820 1.076161 2.274461 3.961231 0.000000 6 H 3.221643 2.274126 1.076277 3.961079 2.803896 7 H 1.098288 3.053710 3.053991 1.860625 3.765541 8 O 1.451016 2.310745 1.416299 2.082677 3.281669 9 O 1.451095 1.416128 2.310733 2.082698 2.058937 10 C 4.568933 2.643954 2.994452 4.813504 2.748526 11 C 3.687967 2.073914 2.856584 3.799031 2.373434 12 C 3.685049 2.855064 2.071573 3.795909 3.631321 13 C 4.567946 2.994596 2.642551 4.812409 3.381088 14 H 5.445341 3.309484 3.812600 5.771395 3.061050 15 H 5.443874 3.812752 3.307678 5.769736 4.049590 16 C 3.339175 2.743838 3.120433 3.024482 3.458733 17 H 2.752618 2.777471 3.322314 2.275002 3.537464 18 H 4.359241 3.785013 4.195453 3.892820 4.378613 19 C 3.337836 3.119657 2.743547 3.022698 4.035337 20 H 2.750849 3.321662 2.778268 2.271817 4.361042 21 H 4.358025 4.194677 3.784270 3.891254 5.057912 22 H 4.106219 3.633750 2.500641 4.231043 4.431862 23 H 4.110005 2.502824 3.635127 4.235432 2.455958 6 7 8 9 10 6 H 0.000000 7 H 3.765428 0.000000 8 O 2.058892 2.074739 0.000000 9 O 3.281426 2.074790 2.328698 0.000000 10 C 3.380808 5.520969 4.193332 3.790000 0.000000 11 C 3.632570 4.663460 3.743043 2.780002 1.414751 12 C 2.373011 4.660746 2.777753 3.740259 2.393933 13 C 2.747716 5.520038 3.788932 4.192692 1.383305 14 H 4.048787 6.326948 5.106787 4.499505 1.085387 15 H 3.059488 6.325527 4.497597 5.106166 2.155625 16 C 4.036643 4.414870 3.491920 2.931653 2.521543 17 H 4.362071 3.750907 3.344728 2.403312 3.407503 18 H 5.059302 5.419587 4.560795 3.932393 2.996065 19 C 3.459963 4.413754 2.932104 3.489638 2.913722 20 H 3.540036 3.749591 2.404726 3.341990 3.849641 21 H 4.379292 5.418570 3.932542 4.558746 3.483587 22 H 2.456009 4.968531 2.925690 4.456612 3.381439 23 H 4.432567 4.972066 4.459615 2.928933 2.172061 11 12 13 14 15 11 C 0.000000 12 C 2.695839 0.000000 13 C 2.393925 1.414898 0.000000 14 H 2.176106 3.390491 2.155585 0.000000 15 H 3.390494 2.176229 1.085361 2.507470 0.000000 16 C 1.508619 2.536153 2.913897 3.474123 3.991839 17 H 2.145922 3.294517 3.849413 4.304108 4.933353 18 H 2.143537 3.280910 3.484474 3.802313 4.493786 19 C 2.536007 1.508757 2.521454 3.991698 3.473975 20 H 3.294945 2.146090 3.407735 4.933613 4.304271 21 H 3.280156 2.143566 2.995255 4.492890 3.801349 22 H 3.778430 1.089866 2.172152 4.295196 2.505001 23 H 1.089807 3.778238 3.381364 2.504950 4.295138 16 17 18 19 20 16 C 0.000000 17 H 1.109424 0.000000 18 H 1.108686 1.769082 0.000000 19 C 1.541474 2.191917 2.180724 0.000000 20 H 2.191899 2.318355 2.903692 1.109385 0.000000 21 H 2.180702 2.904277 2.287631 1.108686 1.769046 22 H 3.510762 4.170007 4.215048 2.200308 2.476935 23 H 2.200309 2.476793 2.580555 3.510656 4.170322 21 22 23 21 H 0.000000 22 H 2.580255 0.000000 23 H 4.214600 4.854914 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): 1.9067673 1.1037142 1.0280926 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 383.6426320386 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= -0.000089 0.000001 -0.000107 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) = -0.106306026068E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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=8.50D-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=8.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.28D-06 Max=2.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.31D-07 Max=4.71D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=7.92D-08 Max=9.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.41D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.09D-09 Max=1.54D-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 0.001715279 -0.000000171 -0.001016024 2 6 0.023892684 -0.014288123 0.016924747 3 6 0.023904757 0.014262308 0.017021504 4 1 0.000024544 -0.000003136 -0.000055250 5 1 -0.002394082 0.001397749 -0.001838884 6 1 -0.002390854 -0.001392885 -0.001834225 7 1 0.000152240 -0.000000008 -0.000117926 8 8 0.000156122 -0.000859977 -0.001316845 9 8 0.000170196 0.000855974 -0.001328453 10 6 0.004391276 0.008992204 -0.005108663 11 6 -0.029893838 0.005823838 -0.011124797 12 6 -0.029903372 -0.005835361 -0.011192602 13 6 0.004418323 -0.008959978 -0.005147869 14 1 0.001232598 -0.000416685 0.001371305 15 1 0.001232458 0.000413477 0.001373888 16 6 0.001105155 -0.000213770 0.001522833 17 1 0.000107464 0.000107968 0.000504816 18 1 0.000281281 -0.000125441 -0.000272783 19 6 0.001109879 0.000218290 0.001509883 20 1 0.000108905 -0.000106166 0.000500642 21 1 0.000281551 0.000127781 -0.000274362 22 1 0.000153251 -0.000120144 -0.000048935 23 1 0.000144186 0.000122257 -0.000051998 ------------------------------------------------------------------- Cartesian Forces: Max 0.029903372 RMS 0.008102457 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 = 0.000015053 at pt 13 Maximum DWI gradient std dev = 0.011038196 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.51535 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339356 -0.001343 0.376158 2 6 0 -0.567890 -0.722187 -0.948863 3 6 0 -0.568133 0.725298 -0.946097 4 1 0 -2.199970 -0.002979 1.465074 5 1 0 -0.395125 -1.390307 -1.776677 6 1 0 -0.396541 1.395969 -1.772256 7 1 0 -3.380879 -0.001388 0.027506 8 8 0 -1.677969 1.163804 -0.179114 9 8 0 -1.676679 -1.164152 -0.182685 10 6 0 2.051204 -0.683789 -0.692959 11 6 0 1.065336 -1.344599 0.098974 12 6 0 1.061554 1.344617 0.104446 13 6 0 2.049560 0.689716 -0.690006 14 1 0 2.664000 -1.251536 -1.385621 15 1 0 2.661065 1.261986 -1.380040 16 6 0 0.725011 -0.774191 1.454743 17 1 0 -0.266031 -1.163490 1.767600 18 1 0 1.447533 -1.148986 2.206425 19 6 0 0.723384 0.767496 1.458088 20 1 0 -0.268158 1.153349 1.773480 21 1 0 1.445774 1.140515 2.210776 22 1 0 0.953352 2.426977 0.031348 23 1 0 0.959034 -2.426708 0.020581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.326669 0.000000 3 C 2.326714 1.447487 0.000000 4 H 1.097802 3.001339 3.001171 0.000000 5 H 3.216201 1.077733 2.279381 3.961198 0.000000 6 H 3.216006 2.279017 1.077860 3.961024 2.786279 7 H 1.098330 3.063618 3.063905 1.860417 3.754850 8 O 1.450286 2.319860 1.418551 2.082600 3.274352 9 O 1.450370 1.418370 2.319847 2.082611 2.057750 10 C 4.570095 2.631847 2.985052 4.815921 2.767334 11 C 3.670572 2.037839 2.836348 3.785288 2.377625 12 C 3.667646 2.834824 2.035455 3.782177 3.624961 13 C 4.569119 2.985217 2.630431 4.814842 3.388780 14 H 5.449809 3.303949 3.814150 5.774388 3.087139 15 H 5.448343 3.814316 3.302130 5.772735 4.065990 16 C 3.339309 2.729765 3.112029 3.024962 3.475108 17 H 2.754156 2.768581 3.320081 2.275616 3.553872 18 H 4.359758 3.768280 4.185003 3.894511 4.395307 19 C 3.337973 3.111263 2.729451 3.023190 4.046094 20 H 2.752396 3.319432 2.769353 2.272467 4.369201 21 H 4.358541 4.184235 3.767503 3.892956 5.068900 22 H 4.105796 3.632110 2.483149 4.231276 4.433847 23 H 4.109526 2.485299 3.633434 4.235602 2.477501 6 7 8 9 10 6 H 0.000000 7 H 3.754733 0.000000 8 O 2.057683 2.073708 0.000000 9 O 3.274096 2.073764 2.327960 0.000000 10 C 3.388471 5.521981 4.193373 3.793184 0.000000 11 C 3.626196 4.645229 3.727619 2.762343 1.426801 12 C 2.377117 4.642506 2.760088 3.724820 2.393678 13 C 2.766490 5.521061 3.792129 4.192738 1.373509 14 H 4.065179 6.332484 5.112947 4.505129 1.085189 15 H 3.085569 6.331065 4.503230 5.112321 2.151756 16 C 4.047344 4.415039 3.492797 2.932807 2.525783 17 H 4.370176 3.752424 3.346575 2.406978 3.413802 18 H 5.070237 5.420169 4.561641 3.933037 2.997875 19 C 3.476252 4.413923 2.933256 3.490516 2.914848 20 H 3.556345 3.751117 2.408382 3.343849 3.851992 21 H 4.395898 5.419151 3.933178 4.559590 3.482285 22 H 2.477534 4.968152 2.926389 4.456353 3.377390 23 H 4.434490 4.971626 4.459310 2.929564 2.177094 11 12 13 14 15 11 C 0.000000 12 C 2.689224 0.000000 13 C 2.393662 1.426956 0.000000 14 H 2.183668 3.395312 2.151715 0.000000 15 H 3.395308 2.183796 1.085163 2.513530 0.000000 16 C 1.509733 2.534938 2.915030 3.472060 3.991280 17 H 2.142348 3.289250 3.851773 4.305303 4.935429 18 H 2.150742 3.284107 3.483185 3.793825 4.488673 19 C 2.534772 1.509892 2.525688 3.991136 3.471902 20 H 3.289669 2.142520 3.414020 4.935681 4.305443 21 H 3.283326 2.150793 2.997050 4.487767 3.792842 22 H 3.773843 1.090208 2.177176 4.297159 2.503099 23 H 1.090140 3.773650 3.377318 2.503067 4.297105 16 17 18 19 20 16 C 0.000000 17 H 1.109774 0.000000 18 H 1.107942 1.768920 0.000000 19 C 1.541692 2.191677 2.181125 0.000000 20 H 2.191664 2.316848 2.903754 1.109734 0.000000 21 H 2.181098 2.904328 2.289507 1.107940 1.768886 22 H 3.510793 4.170482 4.214580 2.200534 2.479766 23 H 2.200545 2.479633 2.578588 3.510683 4.170787 21 22 23 21 H 0.000000 22 H 2.578249 0.000000 23 H 4.214137 4.853700 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): 1.9098525 1.1066161 1.0304031 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 383.7782605169 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= -0.000061 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) = -0.168284785554E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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=9.12D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.14D-07 Max=2.05D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=3.08D-08 Max=5.15D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.71D-09 Max=8.01D-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 0.002575470 -0.000000148 -0.001511966 2 6 0.033021630 -0.018563509 0.023749174 3 6 0.033026159 0.018520040 0.023873245 4 1 0.000028351 -0.000002285 -0.000079598 5 1 -0.003067817 0.001987234 -0.002312114 6 1 -0.003058008 -0.001980007 -0.002305344 7 1 0.000223249 -0.000000061 -0.000184535 8 8 0.000377757 -0.001222924 -0.001841892 9 8 0.000395997 0.001218886 -0.001853516 10 6 0.005322544 0.010218102 -0.006488372 11 6 -0.040958271 0.008413676 -0.016293877 12 6 -0.040961547 -0.008419711 -0.016380252 13 6 0.005351403 -0.010177626 -0.006535708 14 1 0.001749014 -0.000627356 0.001980901 15 1 0.001747852 0.000622654 0.001983936 16 6 0.001364189 -0.000223512 0.001914414 17 1 0.000164284 0.000169666 0.000778622 18 1 0.000448167 -0.000221042 -0.000488657 19 6 0.001366719 0.000229532 0.001895058 20 1 0.000166015 -0.000169866 0.000774974 21 1 0.000448325 0.000225466 -0.000491264 22 1 0.000140291 -0.000187281 -0.000089404 23 1 0.000128228 0.000190071 -0.000093824 ------------------------------------------------------------------- Cartesian Forces: Max 0.040961547 RMS 0.011078164 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 = 0.000017972 at pt 19 Maximum DWI gradient std dev = 0.006539154 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 0.77300 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338239 -0.001343 0.375508 2 6 0 -0.554176 -0.729622 -0.938876 3 6 0 -0.554420 0.732713 -0.936062 4 1 0 -2.199831 -0.002988 1.464663 5 1 0 -0.409521 -1.380684 -1.787904 6 1 0 -0.410882 1.386384 -1.783446 7 1 0 -3.379724 -0.001388 0.026542 8 8 0 -1.677811 1.163415 -0.179693 9 8 0 -1.676515 -1.163764 -0.183267 10 6 0 2.053260 -0.679880 -0.695534 11 6 0 1.048371 -1.341031 0.092035 12 6 0 1.044590 1.341048 0.097472 13 6 0 2.051626 0.685822 -0.692599 14 1 0 2.672805 -1.254808 -1.375690 15 1 0 2.669862 1.265234 -1.370095 16 6 0 0.725533 -0.774267 1.455477 17 1 0 -0.265148 -1.162631 1.771664 18 1 0 1.449952 -1.150200 2.203659 19 6 0 0.723906 0.767574 1.458814 20 1 0 -0.267266 1.152486 1.777528 21 1 0 1.448194 1.141753 2.207996 22 1 0 0.953733 2.426043 0.030804 23 1 0 0.959355 -2.425759 0.020015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.332569 0.000000 3 C 2.332609 1.462339 0.000000 4 H 1.097915 3.002196 3.002018 0.000000 5 H 3.209811 1.079655 2.283217 3.960107 0.000000 6 H 3.209607 2.282830 1.079791 3.959912 2.767072 7 H 1.098393 3.073447 3.073735 1.860199 3.743898 8 O 1.449509 2.328627 1.421128 2.082525 3.266090 9 O 1.449597 1.420939 2.328610 2.082530 2.056013 10 C 4.570865 2.619239 2.975445 4.818031 2.783827 11 C 3.652978 2.001188 2.815375 3.771642 2.379325 12 C 3.650048 2.813849 1.998774 3.768542 3.616201 13 C 4.569898 2.975625 2.617814 4.816963 3.395200 14 H 5.454212 3.298489 3.815560 5.777304 3.112314 15 H 5.452745 3.815734 3.296659 5.775652 4.081427 16 C 3.339228 2.715249 3.103019 3.025345 3.489357 17 H 2.756002 2.760084 3.317799 2.276405 3.569162 18 H 4.360321 3.750859 4.173813 3.896553 4.409460 19 C 3.337891 3.102259 2.714915 3.023581 4.054732 20 H 2.754253 3.317152 2.760839 2.273282 4.376013 21 H 4.359101 4.173049 3.750050 3.895005 5.077501 22 H 4.104644 3.629365 2.465100 4.230971 4.433659 23 H 4.108321 2.467211 3.630640 4.235244 2.496913 6 7 8 9 10 6 H 0.000000 7 H 3.743793 0.000000 8 O 2.055930 2.072633 0.000000 9 O 3.265831 2.072693 2.327182 0.000000 10 C 3.394848 5.522595 4.193414 3.795759 0.000000 11 C 3.617407 4.626764 3.711893 2.744488 1.437772 12 C 2.378719 4.624037 2.742232 3.709085 2.393831 13 C 2.782926 5.521683 3.794716 4.192782 1.365706 14 H 4.080598 6.338013 5.119186 4.510736 1.084892 15 H 3.110710 6.336593 4.508845 5.118553 2.149116 16 C 4.055918 4.415012 3.493487 2.933773 2.529549 17 H 4.376930 3.754267 3.348716 2.411164 3.419814 18 H 5.078776 5.420828 4.562464 3.933497 2.998416 19 C 3.490404 4.413897 2.934219 3.491206 2.916080 20 H 3.571535 3.752968 2.412564 3.345999 3.854665 21 H 4.409945 5.419807 3.933628 4.560412 3.480652 22 H 2.496911 4.967020 2.926356 4.455417 3.373912 23 H 4.434237 4.970435 4.458329 2.929465 2.180994 11 12 13 14 15 11 C 0.000000 12 C 2.682087 0.000000 13 C 2.393805 1.437935 0.000000 14 H 2.190990 3.399965 2.149074 0.000000 15 H 3.399952 2.191121 1.084866 2.520050 0.000000 16 C 1.511430 2.533877 2.916267 3.469624 3.990468 17 H 2.139699 3.284317 3.854453 4.306495 4.937556 18 H 2.157925 3.287348 3.481566 3.783920 4.482657 19 C 2.533688 1.511609 2.529447 3.990319 3.469458 20 H 3.284724 2.139885 3.420024 4.937799 4.306618 21 H 3.286543 2.157991 2.997575 4.481739 3.782916 22 H 3.768760 1.090831 2.181066 4.299081 2.501018 23 H 1.090755 3.768568 3.373843 2.501005 4.299032 16 17 18 19 20 16 C 0.000000 17 H 1.110067 0.000000 18 H 1.107197 1.768712 0.000000 19 C 1.541845 2.191299 2.181695 0.000000 20 H 2.191288 2.315125 2.903927 1.110026 0.000000 21 H 2.181663 2.904498 2.291958 1.107193 1.768678 22 H 3.510520 4.170712 4.213911 2.200580 2.482706 23 H 2.200603 2.482575 2.576051 3.510407 4.171006 21 22 23 21 H 0.000000 22 H 2.575667 0.000000 23 H 4.213475 4.851818 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): 1.9133174 1.1097337 1.0328110 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 383.9399199222 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= -0.000028 0.000000 -0.000029 Rot= 1.000000 0.000000 0.000013 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) = -0.245613341292E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=4.11D-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=4.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.40D-07 Max=8.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.77D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=2.92D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.12D-09 Max=5.24D-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 0.003353143 -0.000000639 -0.001931628 2 6 0.039070021 -0.020303860 0.028553339 3 6 0.039057414 0.020242915 0.028685336 4 1 0.000035145 -0.000001945 -0.000101483 5 1 -0.003266310 0.002454388 -0.002318386 6 1 -0.003251489 -0.002445246 -0.002309842 7 1 0.000287912 -0.000000087 -0.000242113 8 8 0.000805059 -0.001499050 -0.002226514 9 8 0.000824192 0.001494801 -0.002236301 10 6 0.005228112 0.009523347 -0.006886005 11 6 -0.047982288 0.010489199 -0.020449142 12 6 -0.047965930 -0.010483566 -0.020541952 13 6 0.005252534 -0.009480380 -0.006931829 14 1 0.002087891 -0.000786932 0.002462581 15 1 0.002085794 0.000780873 0.002465790 16 6 0.001316005 -0.000171325 0.001909624 17 1 0.000233765 0.000213983 0.001041552 18 1 0.000631722 -0.000321462 -0.000765069 19 6 0.001316721 0.000179256 0.001884438 20 1 0.000235721 -0.000215394 0.001037647 21 1 0.000631541 0.000328077 -0.000768219 22 1 0.000013702 -0.000289666 -0.000163460 23 1 -0.000000379 0.000292712 -0.000168362 ------------------------------------------------------------------- Cartesian Forces: Max 0.047982288 RMS 0.012976346 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 = 0.000015281 at pt 45 Maximum DWI gradient std dev = 0.004542896 at pt 35 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.03065 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336991 -0.001344 0.374798 2 6 0 -0.540304 -0.736519 -0.928616 3 6 0 -0.540556 0.739587 -0.925757 4 1 0 -2.199670 -0.002996 1.464215 5 1 0 -0.422446 -1.370433 -1.797234 6 1 0 -0.423741 1.376173 -1.792737 7 1 0 -3.378444 -0.001389 0.025470 8 8 0 -1.677538 1.163008 -0.180291 9 8 0 -1.676238 -1.163358 -0.183868 10 6 0 2.054929 -0.676838 -0.697839 11 6 0 1.031394 -1.337211 0.084584 12 6 0 1.027623 1.337233 0.089991 13 6 0 2.053302 0.682795 -0.694919 14 1 0 2.681718 -1.258273 -1.365098 15 1 0 2.678765 1.268673 -1.359490 16 6 0 0.725944 -0.774310 1.456078 17 1 0 -0.264062 -1.161726 1.776322 18 1 0 1.452874 -1.151678 2.200000 19 6 0 0.724317 0.767621 1.459406 20 1 0 -0.266173 1.151574 1.782169 21 1 0 1.451114 1.143262 2.204325 22 1 0 0.953390 2.424743 0.029960 23 1 0 0.958953 -2.424446 0.019151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.338259 0.000000 3 C 2.338290 1.476109 0.000000 4 H 1.098039 3.002864 3.002675 0.000000 5 H 3.202751 1.081774 2.285958 3.957962 0.000000 6 H 3.202544 2.285554 1.081915 3.957748 2.746609 7 H 1.098478 3.083137 3.083421 1.859973 3.732888 8 O 1.448695 2.336984 1.423985 2.082448 3.257005 9 O 1.448786 1.423793 2.336958 2.082451 2.053734 10 C 4.571193 2.606157 2.965594 4.819767 2.797701 11 C 3.635214 1.964088 2.793726 3.758096 2.378233 12 C 3.632290 2.792204 1.961660 3.755014 3.604964 13 C 4.570232 2.965782 2.604729 4.818708 3.400025 14 H 5.458439 3.293049 3.816741 5.780025 3.136105 15 H 5.456969 3.816917 3.291214 5.778372 4.095609 16 C 3.338894 2.700292 3.093388 3.025593 3.501171 17 H 2.758223 2.752054 3.315520 2.277421 3.583148 18 H 4.360930 3.732741 4.161851 3.898965 4.420696 19 C 3.337557 3.092628 2.699943 3.023834 4.061039 20 H 2.756483 3.314875 2.752796 2.274321 4.381445 21 H 4.359705 4.161087 3.731905 3.897421 5.083440 22 H 4.102612 3.625407 2.446431 4.229988 4.431131 23 H 4.106235 2.448496 3.626636 4.234210 2.513655 6 7 8 9 10 6 H 0.000000 7 H 3.732804 0.000000 8 O 2.053638 2.071530 0.000000 9 O 3.256751 2.071594 2.326369 0.000000 10 C 3.399626 5.522766 4.193352 3.797693 0.000000 11 C 3.606133 4.608100 3.695885 2.726456 1.447723 12 C 2.377527 4.605377 2.724207 3.693077 2.394267 13 C 2.796733 5.521860 3.796659 4.192723 1.359637 14 H 4.094759 6.343422 5.125377 4.516203 1.084512 15 H 3.134454 6.341999 4.514317 5.124735 2.147549 16 C 4.062160 4.414753 3.493943 2.934494 2.532797 17 H 4.382306 3.756493 3.351215 2.415903 3.425538 18 H 5.084649 5.421566 4.563227 3.933739 2.997568 19 C 3.502114 4.413637 2.934935 3.491660 2.917310 20 H 3.585418 3.755203 2.417299 3.348506 3.857595 21 H 4.421066 5.420541 3.933859 4.561172 3.478493 22 H 2.513606 4.964970 2.925400 4.453666 3.370888 23 H 4.431646 4.968326 4.456534 2.928446 2.183889 11 12 13 14 15 11 C 0.000000 12 C 2.674451 0.000000 13 C 2.394231 1.447891 0.000000 14 H 2.198040 3.404403 2.147508 0.000000 15 H 3.404381 2.198173 1.084487 2.526954 0.000000 16 C 1.513655 2.532946 2.917503 3.466743 3.989325 17 H 2.137985 3.279780 3.857391 4.307605 4.939675 18 H 2.164960 3.290540 3.479420 3.772446 4.475587 19 C 2.532735 1.513853 2.532689 3.989171 3.466568 20 H 3.280171 2.138187 3.425738 4.939910 4.307713 21 H 3.289713 2.165035 2.996711 4.474655 3.771423 22 H 3.763159 1.091693 2.183951 4.300920 2.498798 23 H 1.091609 3.762973 3.370822 2.498804 4.300876 16 17 18 19 20 16 C 0.000000 17 H 1.110297 0.000000 18 H 1.106460 1.768466 0.000000 19 C 1.541935 2.190823 2.182426 0.000000 20 H 2.190812 2.313308 2.904251 1.110255 0.000000 21 H 2.182391 2.904821 2.294945 1.106456 1.768433 22 H 3.509913 4.170699 4.212997 2.200419 2.485665 23 H 2.200455 2.485535 2.572936 3.509798 4.170981 21 22 23 21 H 0.000000 22 H 2.572505 0.000000 23 H 4.212571 4.849205 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): 1.9172258 1.1130890 1.0353374 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 384.1311907474 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000010 0.000001 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) = -0.332267415261E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=7.17D-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=4.00D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.12D-07 Max=7.51D-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=1.74D-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 0.004043809 -0.000001521 -0.002271329 2 6 0.042725011 -0.020347251 0.031776730 3 6 0.042689322 0.020269144 0.031903173 4 1 0.000045898 -0.000001745 -0.000120404 5 1 -0.003122025 0.002776708 -0.002041624 6 1 -0.003103801 -0.002766082 -0.002032463 7 1 0.000345584 -0.000000119 -0.000289895 8 8 0.001390423 -0.001696071 -0.002495425 9 8 0.001409276 0.001691185 -0.002502825 10 6 0.004495893 0.007995138 -0.006655534 11 6 -0.052026927 0.012083195 -0.023614369 12 6 -0.051981779 -0.012061676 -0.023703049 13 6 0.004514452 -0.007953912 -0.006696096 14 1 0.002281808 -0.000899456 0.002836552 15 1 0.002278969 0.000892159 0.002839669 16 6 0.001072316 -0.000091240 0.001604812 17 1 0.000311548 0.000235600 0.001279722 18 1 0.000819535 -0.000412831 -0.001070121 19 6 0.001071881 0.000101817 0.001574955 20 1 0.000313604 -0.000237840 0.001275205 21 1 0.000818800 0.000421603 -0.001073357 22 1 -0.000189096 -0.000403951 -0.000259724 23 1 -0.000204501 0.000407149 -0.000264602 ------------------------------------------------------------------- Cartesian Forces: Max 0.052026927 RMS 0.014094669 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 = 0.000010989 at pt 45 Maximum DWI gradient std dev = 0.003259943 at pt 35 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28829 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335607 -0.001344 0.374032 2 6 0 -0.526342 -0.742869 -0.918108 3 6 0 -0.526609 0.745909 -0.915211 4 1 0 -2.199470 -0.003002 1.463728 5 1 0 -0.433663 -1.359745 -1.804625 6 1 0 -0.434885 1.365526 -1.800091 7 1 0 -3.377031 -0.001389 0.024293 8 8 0 -1.677128 1.162586 -0.180910 9 8 0 -1.675823 -1.162937 -0.184487 10 6 0 2.056207 -0.674510 -0.699878 11 6 0 1.014435 -1.333167 0.076686 12 6 0 1.010684 1.333198 0.082066 13 6 0 2.054586 0.680479 -0.696970 14 1 0 2.690649 -1.261893 -1.353844 15 1 0 2.687684 1.272263 -1.348224 16 6 0 0.726235 -0.774325 1.456513 17 1 0 -0.262737 -1.160832 1.781567 18 1 0 1.456338 -1.153390 2.195379 19 6 0 0.724608 0.767639 1.459831 20 1 0 -0.264840 1.150670 1.787395 21 1 0 1.454574 1.145012 2.199691 22 1 0 0.952218 2.423079 0.028775 23 1 0 0.957721 -2.422769 0.017947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343698 0.000000 3 C 2.343716 1.488781 0.000000 4 H 1.098168 3.003315 3.003112 0.000000 5 H 3.195182 1.083991 2.287679 3.954865 0.000000 6 H 3.194979 2.287267 1.084136 3.954636 2.725275 7 H 1.098581 3.092626 3.092899 1.859738 3.722027 8 O 1.447856 2.344894 1.427064 2.082371 3.247277 9 O 1.447949 1.426871 2.344855 2.082371 2.050985 10 C 4.571046 2.592655 2.955487 4.821089 2.808819 11 C 3.617312 1.926671 2.771504 3.744650 2.374242 12 C 3.614403 2.769992 1.924251 3.741591 3.591334 13 C 4.570089 2.955674 2.591231 4.820036 3.403056 14 H 5.462397 3.287595 3.817645 5.782454 3.158180 15 H 5.460924 3.817816 3.285762 5.780800 4.108354 16 C 3.338284 2.684914 3.083149 3.025680 3.510428 17 H 2.760861 2.744526 3.313292 2.278712 3.595769 18 H 4.361578 3.713940 4.149119 3.901748 4.428850 19 C 3.336946 3.082386 2.684556 3.023927 4.064975 20 H 2.759132 3.312646 2.745257 2.275635 4.385578 21 H 4.360348 4.148349 3.713084 3.900207 5.086629 22 H 4.099613 3.620215 2.427126 4.228250 4.426260 23 H 4.103182 2.429137 3.621401 4.232423 2.527398 6 7 8 9 10 6 H 0.000000 7 H 3.721970 0.000000 8 O 2.050878 2.070414 0.000000 9 O 3.247034 2.070481 2.325525 0.000000 10 C 3.402610 5.522462 4.193094 3.798979 0.000000 11 C 3.592460 4.589264 3.679626 2.708261 1.456767 12 C 2.373443 4.586556 2.706030 3.676827 2.394879 13 C 2.807780 5.521560 3.797951 4.192466 1.354993 14 H 4.107484 6.348611 5.131407 4.521422 1.084069 15 H 3.156472 6.347185 4.519539 5.130758 2.146868 16 C 4.066034 4.414235 3.494128 2.934925 2.535510 17 H 4.386388 3.759141 3.354115 2.421195 3.430973 18 H 5.087774 5.422377 4.563891 3.933737 2.995276 19 C 3.511265 4.413118 2.935361 3.491844 2.918440 20 H 3.597935 3.757858 2.422586 3.351413 3.860708 21 H 4.429102 5.421346 3.933844 4.561833 3.475647 22 H 2.527296 4.961901 2.923401 4.451021 3.368202 23 H 4.426714 4.965198 4.453845 2.926382 2.185945 11 12 13 14 15 11 C 0.000000 12 C 2.666373 0.000000 13 C 2.394833 1.456939 0.000000 14 H 2.204810 3.408609 2.146827 0.000000 15 H 3.408577 2.204943 1.084045 2.534164 0.000000 16 C 1.516340 2.532127 2.918640 3.463343 3.987775 17 H 2.137167 3.275682 3.860512 4.308538 4.941713 18 H 2.171741 3.293603 3.476587 3.759292 4.467340 19 C 2.531892 1.516553 2.535395 3.987616 3.463161 20 H 3.276052 2.137387 3.431163 4.941938 4.308629 21 H 3.292756 2.171817 2.994403 4.466395 3.758252 22 H 3.757067 1.092748 2.185995 4.302649 2.496466 23 H 1.092657 3.756888 3.368140 2.496494 4.302611 16 17 18 19 20 16 C 0.000000 17 H 1.110456 0.000000 18 H 1.105741 1.768195 0.000000 19 C 1.541968 2.190289 2.183304 0.000000 20 H 2.190278 2.311511 2.904755 1.110413 0.000000 21 H 2.183265 2.905323 2.298407 1.105737 1.768164 22 H 3.508973 4.170469 4.211822 2.200047 2.488573 23 H 2.200096 2.488444 2.569270 3.508856 4.170739 21 22 23 21 H 0.000000 22 H 2.568792 0.000000 23 H 4.211404 4.845863 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): 1.9216110 1.1166936 1.0379946 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 384.3540138209 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000050 0.000001 0.000055 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.424083501648E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=2.23D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.26D-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=4.92D-07 Max=5.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.50D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=9.57D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=2.00D-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 0.004647167 -0.000002658 -0.002532921 2 6 0.044582356 -0.019424782 0.033789953 3 6 0.044519859 0.019330005 0.033901613 4 1 0.000060349 -0.000001600 -0.000136296 5 1 -0.002762996 0.002964514 -0.001629473 6 1 -0.002743071 -0.002952980 -0.001620831 7 1 0.000396871 -0.000000194 -0.000329235 8 8 0.002081860 -0.001827720 -0.002673842 9 8 0.002100318 0.001821653 -0.002678674 10 6 0.003453459 0.006344696 -0.006092470 11 6 -0.053998040 0.013205968 -0.025838465 12 6 -0.053917376 -0.013166195 -0.025914286 13 6 0.003467221 -0.006307503 -0.006127170 14 1 0.002367274 -0.000972400 0.003126300 15 1 0.002363934 0.000963943 0.003129094 16 6 0.000733798 -0.000006343 0.001096053 17 1 0.000393732 0.000234484 0.001482566 18 1 0.001000127 -0.000486469 -0.001377265 19 6 0.000732972 0.000020188 0.001063205 20 1 0.000395757 -0.000237254 0.001477219 21 1 0.000998661 0.000497212 -0.001380139 22 1 -0.000428963 -0.000511219 -0.000365152 23 1 -0.000445270 0.000514654 -0.000369786 ------------------------------------------------------------------- Cartesian Forces: Max 0.053998040 RMS 0.014667514 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 = 0.000007965 at pt 45 Maximum DWI gradient std dev = 0.002426997 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 1.54594 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334080 -0.001345 0.373213 2 6 0 -0.512357 -0.748692 -0.907382 3 6 0 -0.512648 0.751701 -0.904454 4 1 0 -2.199214 -0.003008 1.463199 5 1 0 -0.443046 -1.348791 -1.810163 6 1 0 -0.444194 1.354616 -1.805597 7 1 0 -3.375472 -0.001390 0.023012 8 8 0 -1.676558 1.162149 -0.181546 9 8 0 -1.675248 -1.162502 -0.185125 10 6 0 2.057106 -0.672738 -0.701663 11 6 0 0.997512 -1.328938 0.068417 12 6 0 0.993792 1.328985 0.073776 13 6 0 2.055488 0.678719 -0.698765 14 1 0 2.699528 -1.265636 -1.341909 15 1 0 2.696550 1.275974 -1.336280 16 6 0 0.726408 -0.774313 1.456758 17 1 0 -0.261139 -1.160001 1.787369 18 1 0 1.460367 -1.155298 2.189757 19 6 0 0.724780 0.767633 1.460065 20 1 0 -0.263235 1.149829 1.793176 21 1 0 1.458596 1.146962 2.194060 22 1 0 0.950166 2.421079 0.027226 23 1 0 0.955607 -2.420755 0.016381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348856 0.000000 3 C 2.348856 1.500396 0.000000 4 H 1.098299 3.003529 3.003310 0.000000 5 H 3.187279 1.086249 2.288497 3.950969 0.000000 6 H 3.187085 2.288087 1.086394 3.950730 2.703412 7 H 1.098698 3.101858 3.102112 1.859495 3.711487 8 O 1.447001 2.352343 1.430297 2.082294 3.237092 9 O 1.447095 1.430109 2.352285 2.082292 2.047871 10 C 4.570409 2.578803 2.945129 4.821973 2.817194 11 C 3.599293 1.889066 2.748839 3.731296 2.367417 12 C 3.596411 2.747344 1.886677 3.728269 3.575502 13 C 4.569456 2.945310 2.577393 4.820927 3.404214 14 H 5.466011 3.282110 3.818257 5.784508 3.178356 15 H 5.464535 3.818417 3.280288 5.782853 4.119590 16 C 3.337384 2.669148 3.072344 3.025594 3.517160 17 H 2.763947 2.737511 3.311159 2.280319 3.607072 18 H 4.362255 3.694487 4.135646 3.904894 4.433935 19 C 3.336046 3.071572 2.668788 3.023846 4.066627 20 H 2.762226 3.310507 2.738232 2.277265 4.388562 21 H 4.361019 4.134864 3.693619 3.903353 5.087124 22 H 4.095622 3.613850 2.407213 4.225732 4.419158 23 H 4.099136 2.409159 3.614994 4.229856 2.538031 6 7 8 9 10 6 H 0.000000 7 H 3.711462 0.000000 8 O 2.047756 2.069294 0.000000 9 O 3.236867 2.069362 2.324654 0.000000 10 C 3.403724 5.521663 4.192562 3.799625 0.000000 11 C 3.576577 4.570277 3.663147 2.689913 1.465046 12 C 2.366538 4.567597 2.687711 3.660371 2.395587 13 C 2.816083 5.520764 3.798603 4.191935 1.351461 14 H 4.118703 6.353499 5.137189 4.526307 1.083582 15 H 3.176589 6.352069 4.524427 5.136530 2.146883 16 C 4.067629 4.413440 3.494019 2.935034 2.537687 17 H 4.389329 3.762234 3.357442 2.427024 3.436127 18 H 5.088209 5.423248 4.564421 3.933472 2.991532 19 C 3.517897 4.412322 2.935465 3.491734 2.919388 20 H 3.609134 3.760958 2.428407 3.354747 3.863929 21 H 4.434071 5.422211 3.933564 4.562360 3.471993 22 H 2.537877 4.957774 2.920303 4.447465 3.365754 23 H 4.419556 4.961010 4.450244 2.923219 2.187338 11 12 13 14 15 11 C 0.000000 12 C 2.657931 0.000000 13 C 2.395531 1.465219 0.000000 14 H 2.211308 3.412588 2.146843 0.000000 15 H 3.412546 2.211437 1.083559 2.541618 0.000000 16 C 1.519407 2.531402 2.919595 3.459355 3.985749 17 H 2.137180 3.272049 3.863744 4.309187 4.943590 18 H 2.178180 3.296472 3.472944 3.744377 4.457820 19 C 2.531141 1.519632 2.537565 3.985583 3.459166 20 H 3.272394 2.137416 3.436305 4.943803 4.309261 21 H 3.295609 2.178252 2.990647 4.456862 3.743324 22 H 3.750542 1.093956 2.187377 4.304261 2.494047 23 H 1.093859 3.750373 3.365696 2.494095 4.304228 16 17 18 19 20 16 C 0.000000 17 H 1.110544 0.000000 18 H 1.105049 1.767915 0.000000 19 C 1.541950 2.189735 2.184307 0.000000 20 H 2.189724 2.309839 2.905458 1.110500 0.000000 21 H 2.184265 2.906023 2.302264 1.105045 1.767885 22 H 3.507729 4.170072 4.210382 2.199480 2.491385 23 H 2.199542 2.491259 2.565098 3.507609 4.170329 21 22 23 21 H 0.000000 22 H 2.564575 0.000000 23 H 4.209974 4.841849 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): 1.9264776 1.1205499 1.0407878 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 384.6088931281 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000092 0.000001 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) = -0.518118076907E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=3.10D-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=3.86D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.75D-08 Max=5.56D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=7.89D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.93D-09 Max=1.56D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005165543 -0.000003985 -0.002722109 2 6 0.045024852 -0.017979379 0.034819591 3 6 0.044933160 0.017868636 0.034909780 4 1 0.000077852 -0.000001472 -0.000149296 5 1 -0.002287054 0.003038068 -0.001178886 6 1 -0.002267040 -0.003026301 -0.001171726 7 1 0.000442527 -0.000000333 -0.000361553 8 8 0.002833801 -0.001903987 -0.002779951 9 8 0.002852302 0.001896091 -0.002782175 10 6 0.002294110 0.004879654 -0.005369777 11 6 -0.054443426 0.013868483 -0.027174104 12 6 -0.054322099 -0.013809169 -0.027229785 13 6 0.002305276 -0.004847558 -0.005399262 14 1 0.002371652 -0.001012707 0.003348074 15 1 0.002368084 0.001003134 0.003350351 16 6 0.000367959 0.000071282 0.000462258 17 1 0.000477064 0.000213626 0.001644573 18 1 0.001165048 -0.000538232 -0.001668225 19 6 0.000367565 -0.000053699 0.000428390 20 1 0.000478919 -0.000216667 0.001638261 21 1 0.001162718 0.000550655 -0.001670283 22 1 -0.000675919 -0.000599093 -0.000469895 23 1 -0.000692895 0.000602950 -0.000474252 ------------------------------------------------------------------- Cartesian Forces: Max 0.054443426 RMS 0.014828369 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 = 0.000006227 at pt 45 Maximum DWI gradient std dev = 0.001906337 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 1.80359 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332403 -0.001347 0.372345 2 6 0 -0.498410 -0.754022 -0.896466 3 6 0 -0.498734 0.756994 -0.893514 4 1 0 -2.198889 -0.003013 1.462627 5 1 0 -0.450569 -1.337703 -1.814008 6 1 0 -0.451645 1.343571 -1.809417 7 1 0 -3.373753 -0.001392 0.021621 8 8 0 -1.675808 1.161701 -0.182201 9 8 0 -1.674494 -1.162056 -0.185779 10 6 0 2.057638 -0.671388 -0.703210 11 6 0 0.980635 -1.324569 0.059854 12 6 0 0.976960 1.324637 0.065200 13 6 0 2.056023 0.677378 -0.700321 14 1 0 2.708312 -1.269482 -1.329255 15 1 0 2.705321 1.279783 -1.323618 16 6 0 0.726468 -0.774280 1.456794 17 1 0 -0.259238 -1.159278 1.793701 18 1 0 1.464978 -1.157357 2.183106 19 6 0 0.724841 0.767605 1.460091 20 1 0 -0.261327 1.149094 1.799482 21 1 0 1.463196 1.149070 2.187404 22 1 0 0.947219 2.418790 0.025300 23 1 0 0.952596 -2.418450 0.014439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353706 0.000000 3 C 2.353682 1.511019 0.000000 4 H 1.098428 3.003492 3.003254 0.000000 5 H 3.179196 1.088511 2.288533 3.946436 0.000000 6 H 3.179015 2.288135 1.088654 3.946191 2.681278 7 H 1.098825 3.110777 3.111005 1.859249 3.701387 8 O 1.446139 2.359329 1.433616 2.082218 3.226612 9 O 1.446234 1.433437 2.359248 2.082214 2.044499 10 C 4.569270 2.564675 2.934541 4.822405 2.822933 11 C 3.581171 1.851390 2.725866 3.718018 2.357940 12 C 3.578331 2.724397 1.849060 3.715033 3.557712 13 C 4.568322 2.934708 2.563289 4.821364 3.403507 14 H 5.469225 3.276595 3.818589 5.786119 3.196587 15 H 5.467746 3.818732 3.274793 5.784462 4.129329 16 C 3.336188 2.653030 3.061023 3.025327 3.521506 17 H 2.767503 2.731013 3.309166 2.282281 3.617183 18 H 4.362948 3.674416 4.121467 3.908391 4.436075 19 C 3.334849 3.060237 2.652678 3.023583 4.066157 20 H 2.765790 3.308504 2.731727 2.279248 4.390591 21 H 4.361705 4.120669 3.673547 3.906848 5.085060 22 H 4.090651 3.606416 2.386748 4.222444 4.410001 23 H 4.094106 2.388616 3.607518 4.226517 2.545606 6 7 8 9 10 6 H 0.000000 7 H 3.701397 0.000000 8 O 2.044379 2.068174 0.000000 9 O 3.226410 2.068244 2.323759 0.000000 10 C 3.402977 5.520351 4.191692 3.799645 0.000000 11 C 3.558731 4.551149 3.646480 2.671415 1.472700 12 C 2.357002 4.548511 2.669257 3.643740 2.396338 13 C 2.821756 5.519456 3.798629 4.191066 1.348770 14 H 4.128429 6.358021 5.142654 4.530791 1.083063 15 H 3.194761 6.356588 4.528915 5.141987 2.147433 16 C 4.067108 4.412356 3.493602 2.934798 2.539333 17 H 4.391325 3.765790 3.361220 2.433373 3.441005 18 H 5.086091 5.424167 4.564782 3.932928 2.986340 19 C 3.522149 4.411238 2.935225 3.491316 2.920089 20 H 3.619143 3.764519 2.434745 3.358530 3.867198 21 H 4.436104 5.423122 3.933005 4.562719 3.467431 22 H 2.545409 4.952585 2.916094 4.443016 3.363475 23 H 4.410345 4.955756 4.445746 2.918942 2.188233 11 12 13 14 15 11 C 0.000000 12 C 2.649214 0.000000 13 C 2.396272 1.472870 0.000000 14 H 2.217550 3.416364 2.147395 0.000000 15 H 3.416312 2.217670 1.083042 2.549273 0.000000 16 C 1.522780 2.530757 2.920303 3.454707 3.983180 17 H 2.137950 3.268904 3.867025 4.309449 4.945231 18 H 2.184203 3.299088 3.468391 3.727617 4.446933 19 C 2.530471 1.523013 2.539205 3.983006 3.454513 20 H 3.269218 2.138201 3.441169 4.945429 4.309505 21 H 3.298215 2.184261 2.985446 4.445964 3.726558 22 H 3.743668 1.095284 2.188262 4.305766 2.491554 23 H 1.095183 3.743511 3.363419 2.491622 4.305737 16 17 18 19 20 16 C 0.000000 17 H 1.110562 0.000000 18 H 1.104388 1.767642 0.000000 19 C 1.541889 2.189198 2.185414 0.000000 20 H 2.189188 2.308381 2.906375 1.110517 0.000000 21 H 2.185368 2.906932 2.306432 1.104386 1.767615 22 H 3.506223 4.169575 4.208685 2.198747 2.494080 23 H 2.198822 2.493958 2.560470 3.506099 4.169816 21 22 23 21 H 0.000000 22 H 2.559905 0.000000 23 H 4.208288 4.837256 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): 1.9318119 1.1246575 1.0437179 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 384.8955384785 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000135 0.000001 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) = -0.612074514373E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=6.67D-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=3.97D-07 Max=3.43D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=5.49D-08 Max=4.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=8.25D-09 Max=7.99D-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 0.005600964 -0.000005500 -0.002845555 2 6 0.044270335 -0.016246739 0.034979141 3 6 0.044148141 0.016121067 0.035042758 4 1 0.000097723 -0.000001346 -0.000159573 5 1 -0.001765157 0.003019167 -0.000748873 6 1 -0.001746437 -0.003007867 -0.000743913 7 1 0.000482863 -0.000000543 -0.000387798 8 8 0.003605720 -0.001930417 -0.002824878 9 8 0.003624982 0.001919962 -0.002824465 10 6 0.001121373 0.003683370 -0.004576931 11 6 -0.053648542 0.014077210 -0.027661323 12 6 -0.053482849 -0.013997743 -0.027690871 13 6 0.001132572 -0.003656759 -0.004602072 14 1 0.002313689 -0.001025876 0.003510688 15 1 0.002310206 0.001015211 0.003512282 16 6 0.000017756 0.000136171 -0.000233848 17 1 0.000558711 0.000177119 0.001763518 18 1 0.001308457 -0.000566683 -0.001929962 19 6 0.000018676 -0.000114516 -0.000266630 20 1 0.000560262 -0.000180214 0.001756167 21 1 0.001305167 0.000580421 -0.001930737 22 1 -0.000908533 -0.000659861 -0.000566478 23 1 -0.000926080 0.000664365 -0.000570646 ------------------------------------------------------------------- Cartesian Forces: Max 0.053648542 RMS 0.014642888 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= -0.0010636625 Current lowest Hessian eigenvalue = 0.0006212340 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005343 at pt 67 Maximum DWI gradient std dev = 0.001580292 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 2.06125 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330563 -0.001349 0.371428 2 6 0 -0.484562 -0.758893 -0.885386 3 6 0 -0.484930 0.761822 -0.882419 4 1 0 -2.198477 -0.003018 1.462009 5 1 0 -0.456278 -1.326555 -1.816364 6 1 0 -0.457287 1.332463 -1.811757 7 1 0 -3.371854 -0.001394 0.020111 8 8 0 -1.674858 1.161242 -0.182874 9 8 0 -1.673540 -1.161600 -0.186452 10 6 0 2.057812 -0.670353 -0.704533 11 6 0 0.963809 -1.320105 0.051072 12 6 0 0.960193 1.320202 0.056413 13 6 0 2.056201 0.676350 -0.701651 14 1 0 2.716981 -1.273424 -1.315808 15 1 0 2.713977 1.283683 -1.310166 16 6 0 0.726424 -0.774227 1.456605 17 1 0 -0.256995 -1.158702 1.800547 18 1 0 1.470194 -1.159529 2.175388 19 6 0 0.724797 0.767560 1.459892 20 1 0 -0.259079 1.148506 1.806299 21 1 0 1.468398 1.151295 2.179687 22 1 0 0.943376 2.416270 0.022990 23 1 0 0.948685 -2.415911 0.012113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358215 0.000000 3 C 2.358161 1.520718 0.000000 4 H 1.098552 3.003185 3.002927 0.000000 5 H 3.171049 1.090761 2.287880 3.941414 0.000000 6 H 3.170885 2.287504 1.090900 3.941167 2.659022 7 H 1.098959 3.119324 3.119517 1.859001 3.691785 8 O 1.445274 2.365850 1.436951 2.082142 3.215954 9 O 1.445369 1.436785 2.365738 2.082137 2.040968 10 C 4.567613 2.550335 2.923748 4.822368 2.826202 11 C 3.562953 1.813751 2.702715 3.704796 2.346062 12 C 3.560170 2.701285 1.811512 3.701866 3.538221 13 C 4.566670 2.923894 2.548986 4.821333 3.400994 14 H 5.471987 3.271067 3.818676 5.787221 3.212935 15 H 5.470507 3.818796 3.269298 5.785565 4.137643 16 C 3.334684 2.636597 3.049239 3.024870 3.523660 17 H 2.771558 2.725046 3.307367 2.284637 3.626285 18 H 4.363646 3.653754 4.106615 3.912234 4.435457 19 C 3.333347 3.048432 2.636265 3.023132 4.063755 20 H 2.769849 3.306687 2.725754 2.281624 4.391868 21 H 4.362395 4.105794 3.652899 3.910687 5.080604 22 H 4.084724 3.598029 2.365802 4.218409 4.398976 23 H 4.088116 2.367575 3.599087 4.222427 2.550284 6 7 8 9 10 6 H 0.000000 7 H 3.691831 0.000000 8 O 2.040847 2.067055 0.000000 9 O 3.215779 2.067127 2.322844 0.000000 10 C 3.400432 5.518503 4.190428 3.799041 0.000000 11 C 3.539175 4.531879 3.629652 2.652763 1.479851 12 C 2.345092 4.529300 2.650665 3.626965 2.397105 13 C 2.824968 5.517613 3.798033 4.189804 1.346706 14 H 4.136736 6.362126 5.147756 4.534823 1.082523 15 H 3.211057 6.360691 4.532952 5.147081 2.148394 16 C 4.064665 4.410971 3.492862 2.934199 2.540452 17 H 4.392580 3.769835 3.365477 2.440241 3.445612 18 H 5.081587 5.425119 4.564946 3.932093 2.979687 19 C 3.524219 4.409854 2.934623 3.490577 2.920488 20 H 3.628147 3.768568 2.441598 3.362788 3.870466 21 H 4.435392 5.424066 3.932156 4.562879 3.461868 22 H 2.550056 4.946344 2.910778 4.437710 3.361324 23 H 4.399269 4.949446 4.440386 2.913553 2.188770 11 12 13 14 15 11 C 0.000000 12 C 2.640315 0.000000 13 C 2.397029 1.480014 0.000000 14 H 2.223545 3.419969 2.148356 0.000000 15 H 3.419908 2.223653 1.082503 2.557114 0.000000 16 C 1.526387 2.530181 2.920710 3.449317 3.979997 17 H 2.139410 3.266269 3.870309 4.309219 4.946560 18 H 2.189733 3.301397 3.462833 3.708895 4.434565 19 C 2.529870 1.526623 2.540319 3.979814 3.449121 20 H 3.266545 2.139674 3.445761 4.946739 4.309256 21 H 3.300520 2.189770 2.978791 4.433589 3.707839 22 H 3.736537 1.096707 2.188791 4.307191 2.488993 23 H 1.096602 3.736394 3.361269 2.489080 4.307165 16 17 18 19 20 16 C 0.000000 17 H 1.110510 0.000000 18 H 1.103767 1.767396 0.000000 19 C 1.541791 2.188709 2.186600 0.000000 20 H 2.188699 2.307216 2.907514 1.110464 0.000000 21 H 2.186552 2.908060 2.310829 1.103766 1.767372 22 H 3.504510 4.169056 4.206744 2.197888 2.496661 23 H 2.197973 2.496546 2.555431 3.504380 4.169277 21 22 23 21 H 0.000000 22 H 2.554829 0.000000 23 H 4.206357 4.832197 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): 1.9375921 1.1290179 1.0467858 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 385.2134495266 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000178 0.000001 0.000155 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) = -0.703945073959E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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=9.86D-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=2.98D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=5.52D-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=5.10D-08 Max=3.96D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.07D-09 Max=7.40D-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 0.005952729 -0.000007248 -0.002908744 2 6 0.042423766 -0.014339582 0.034303814 3 6 0.042271181 0.014200624 0.034337113 4 1 0.000119339 -0.000001206 -0.000167252 5 1 -0.001247940 0.002927030 -0.000373932 6 1 -0.001231599 -0.002916876 -0.000371649 7 1 0.000517671 -0.000000832 -0.000408346 8 8 0.004359338 -0.001908911 -0.002814001 9 8 0.004380172 0.001895101 -0.002810917 10 6 -0.000008717 0.002742686 -0.003756469 11 6 -0.051734385 0.013828519 -0.027319364 12 6 -0.051522483 -0.013728951 -0.027318216 13 6 0.000005261 -0.002721593 -0.003777956 14 1 0.002205836 -0.001015550 0.003617074 15 1 0.002202795 0.001003802 0.003617852 16 6 -0.000287878 0.000185739 -0.000941357 17 1 0.000636186 0.000129141 0.001838495 18 1 0.001425829 -0.000571418 -0.002152315 19 6 -0.000284717 -0.000159786 -0.000970903 20 1 0.000637305 -0.000132104 0.001830086 21 1 0.001421522 0.000586050 -0.002151329 22 1 -0.001111558 -0.000688417 -0.000648774 23 1 -0.001129652 0.000693779 -0.000652911 ------------------------------------------------------------------- Cartesian Forces: Max 0.051734385 RMS 0.014136124 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 = 0.000005087 at pt 29 Maximum DWI gradient std dev = 0.001387925 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.31892 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328537 -0.001352 0.370458 2 6 0 -0.470871 -0.763330 -0.874169 3 6 0 -0.471294 0.766211 -0.871196 4 1 0 -2.197958 -0.003022 1.461338 5 1 0 -0.460264 -1.315365 -1.817449 6 1 0 -0.461214 1.321309 -1.812836 7 1 0 -3.369743 -0.001398 0.018461 8 8 0 -1.673683 1.160774 -0.183568 9 8 0 -1.672359 -1.161135 -0.187145 10 6 0 2.057627 -0.669550 -0.705640 11 6 0 0.947033 -1.315598 0.042138 12 6 0 0.943496 1.315731 0.047485 13 6 0 2.056022 0.675553 -0.702764 14 1 0 2.725539 -1.277466 -1.301445 15 1 0 2.722525 1.287677 -1.295802 16 6 0 0.726287 -0.774158 1.456175 17 1 0 -0.254361 -1.158307 1.807918 18 1 0 1.476062 -1.161773 2.166539 19 6 0 0.724662 0.767500 1.459453 20 1 0 -0.256441 1.148100 1.813634 21 1 0 1.474247 1.153599 2.170845 22 1 0 0.938631 2.413583 0.020285 23 1 0 0.943868 -2.413201 0.009391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362336 0.000000 3 C 2.362246 1.529544 0.000000 4 H 1.098669 3.002581 3.002299 0.000000 5 H 3.162912 1.092992 2.286586 3.936022 0.000000 6 H 3.162767 2.286243 1.093124 3.935778 2.636678 7 H 1.099096 3.127425 3.127573 1.858757 3.682681 8 O 1.444407 2.371890 1.440226 2.082067 3.205185 9 O 1.444503 1.440078 2.371739 2.082061 2.037364 10 C 4.565403 2.535843 2.912776 4.821831 2.827185 11 C 3.544629 1.776252 2.679508 3.691605 2.332070 12 C 3.541922 2.678128 1.774141 3.688742 3.517269 13 C 4.564468 2.912894 2.534545 4.820804 3.396759 14 H 5.474250 3.265569 3.818570 5.787746 3.227544 15 H 5.472772 3.818662 3.263847 5.786093 4.144645 16 C 3.332860 2.619887 3.037037 3.024216 3.523836 17 H 2.776156 2.719646 3.305825 2.287437 3.634604 18 H 4.364339 3.632521 4.091107 3.916431 4.432280 19 C 3.331526 3.036203 2.619587 3.022485 4.059613 20 H 2.774450 3.305121 2.720351 2.284443 4.392603 21 H 4.363080 4.090258 3.631696 3.914877 5.073914 22 H 4.077857 3.588805 2.344453 4.213645 4.386254 23 H 4.081178 2.346111 3.589816 4.217603 2.552288 6 7 8 9 10 6 H 0.000000 7 H 3.682762 0.000000 8 O 2.037244 2.065932 0.000000 9 O 3.205039 2.066004 2.321912 0.000000 10 C 3.396169 5.516076 4.188713 3.797801 0.000000 11 C 3.518148 4.512453 3.612688 2.633941 1.486596 12 C 2.331102 4.509955 2.631924 3.610071 2.397879 13 C 2.825905 5.515193 3.796802 4.188092 1.345107 14 H 4.143737 6.365765 5.152458 4.538360 1.081967 15 H 3.225624 6.364332 4.536498 5.151777 2.149678 16 C 4.060489 4.409267 3.491787 2.933216 2.541034 17 H 4.393307 3.774413 3.370256 2.447653 3.449948 18 H 5.074856 5.426097 4.564879 3.930952 2.971516 19 C 3.524327 4.408152 2.933639 3.489503 2.920537 20 H 3.636374 3.773147 2.448989 3.367567 3.873694 21 H 4.432138 5.425035 3.931002 4.562811 3.455194 22 H 2.552050 4.939051 2.904354 4.431581 3.359290 23 H 4.386494 4.942075 4.434196 2.907050 2.189075 11 12 13 14 15 11 C 0.000000 12 C 2.631336 0.000000 13 C 2.397795 1.486747 0.000000 14 H 2.229295 3.423443 2.149641 0.000000 15 H 3.423374 2.229383 1.081949 2.565151 0.000000 16 C 1.530159 2.529668 2.920767 3.443080 3.976116 17 H 2.141510 3.264176 3.873557 4.308381 4.947500 18 H 2.194678 3.303338 3.456157 3.688020 4.420551 19 C 2.529333 1.530392 2.540897 3.975922 3.442886 20 H 3.264407 2.141782 3.450080 4.947656 4.308400 21 H 3.302466 2.194685 2.970627 4.419571 3.686979 22 H 3.729254 1.098200 2.189089 4.308580 2.486368 23 H 1.098096 3.729126 3.359234 2.486471 4.308555 16 17 18 19 20 16 C 0.000000 17 H 1.110389 0.000000 18 H 1.103189 1.767197 0.000000 19 C 1.541662 2.188298 2.187846 0.000000 20 H 2.188289 2.306415 2.908887 1.110344 0.000000 21 H 2.187794 2.909418 2.315377 1.103191 1.767176 22 H 3.502651 4.168604 4.204570 2.196947 2.499149 23 H 2.197040 2.499041 2.550017 3.502512 4.168800 21 22 23 21 H 0.000000 22 H 2.549383 0.000000 23 H 4.204194 4.826799 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): 1.9437957 1.1336390 1.0499952 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 385.5623636142 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000222 0.000001 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) = -0.791796702678E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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=2.40D-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=6.29D-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 0.006215008 -0.000009304 -0.002914547 2 6 0.039514237 -0.012301920 0.032774316 3 6 0.039333671 0.012152374 0.032775276 4 1 0.000142175 -0.000001052 -0.000172285 5 1 -0.000771332 0.002776416 -0.000073577 6 1 -0.000758119 -0.002768007 -0.000074196 7 1 0.000546118 -0.000001199 -0.000422937 8 8 0.005055488 -0.001838130 -0.002747941 9 8 0.005078688 0.001820116 -0.002742091 10 6 -0.001061980 0.002012745 -0.002925350 11 6 -0.048720847 0.013107107 -0.026146395 12 6 -0.048463711 -0.012988470 -0.026111921 13 6 -0.001042498 -0.001997015 -0.002943528 14 1 0.002056104 -0.000983346 0.003665284 15 1 0.002053913 0.000970525 0.003665151 16 6 -0.000526599 0.000218258 -0.001617173 17 1 0.000707095 0.000073566 0.001868739 18 1 0.001513103 -0.000552191 -0.002325501 19 6 -0.000520245 -0.000187859 -0.001641377 20 1 0.000707658 -0.000076235 0.001859314 21 1 0.001507764 0.000567250 -0.002322276 22 1 -0.001273523 -0.000681174 -0.000711348 23 1 -0.001292167 0.000687545 -0.000715638 ------------------------------------------------------------------- Cartesian Forces: Max 0.048720847 RMS 0.013308746 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 = 0.000005220 at pt 29 Maximum DWI gradient std dev = 0.001308170 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.57659 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326286 -0.001355 0.369426 2 6 0 -0.457408 -0.767344 -0.862839 3 6 0 -0.457900 0.770171 -0.859872 4 1 0 -2.197301 -0.003026 1.460603 5 1 0 -0.462644 -1.304089 -1.817484 6 1 0 -0.463546 1.310065 -1.812877 7 1 0 -3.367373 -0.001404 0.016643 8 8 0 -1.672248 1.160298 -0.184287 9 8 0 -1.670917 -1.160665 -0.187863 10 6 0 2.057069 -0.668921 -0.706527 11 6 0 0.930307 -1.311105 0.033118 12 6 0 0.926869 1.311283 0.038483 13 6 0 2.055472 0.674929 -0.703658 14 1 0 2.734017 -1.281629 -1.285971 15 1 0 2.730996 1.291784 -1.280329 16 6 0 0.726069 -0.774075 1.455483 17 1 0 -0.251258 -1.158133 1.815861 18 1 0 1.482669 -1.164052 2.156440 19 6 0 0.724447 0.767429 1.458753 20 1 0 -0.253338 1.147915 1.821535 21 1 0 1.480829 1.155941 2.160765 22 1 0 0.932955 2.410803 0.017168 23 1 0 0.938111 -2.410391 0.006255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.365993 0.000000 3 C 2.365860 1.537518 0.000000 4 H 1.098776 3.001632 3.001325 0.000000 5 H 3.154814 1.095203 2.284644 3.930350 0.000000 6 H 3.154690 2.284346 1.095325 3.930113 2.614158 7 H 1.099235 3.134972 3.135066 1.858518 3.674025 8 O 1.443538 2.377409 1.443348 2.081987 3.194319 9 O 1.443634 1.443226 2.377211 2.081981 2.033755 10 C 4.562578 2.521252 2.901649 4.820740 2.826060 11 C 3.526180 1.739013 2.656361 3.678412 2.316266 12 C 3.523572 2.655051 1.737075 3.675633 3.495073 13 C 4.561653 2.901733 2.520022 4.819723 3.390875 14 H 5.475958 3.260172 3.818348 5.787607 3.240626 15 H 5.474486 3.818405 3.258515 5.785962 4.150473 16 C 3.330689 2.602936 3.024458 3.023349 3.522253 17 H 2.781376 2.714894 3.304633 2.290756 3.642415 18 H 4.365023 3.610723 4.074943 3.921014 4.426728 19 C 3.329360 3.023590 2.602685 3.021625 4.053900 20 H 2.779669 3.303896 2.715599 2.287779 4.393016 21 H 4.363755 4.074060 3.609949 3.919448 5.065107 22 H 4.070043 3.578846 2.322789 4.208157 4.371964 23 H 4.073283 2.324306 3.579804 4.212047 2.551871 6 7 8 9 10 6 H 0.000000 7 H 3.674140 0.000000 8 O 2.033641 2.064794 0.000000 9 O 3.194201 2.064866 2.320966 0.000000 10 C 3.390265 5.512996 4.186475 3.795880 0.000000 11 C 3.495862 4.492843 3.595606 2.614925 1.493006 12 C 2.315338 4.490450 2.613012 3.593084 2.398666 13 C 2.824751 5.512124 3.794895 4.185861 1.343854 14 H 4.149569 6.368889 5.156732 4.541357 1.081400 15 H 3.238678 6.367462 4.539510 5.156047 2.151230 16 C 4.054750 4.407216 3.490353 2.931822 2.541044 17 H 4.393724 3.779600 3.375637 2.455676 3.454004 18 H 5.066012 5.427098 4.564549 3.929487 2.961700 19 C 3.522690 4.406107 2.932247 3.488074 2.920175 20 H 3.644095 3.778331 2.456987 3.372944 3.876850 21 H 4.426531 5.426027 3.929527 4.562479 3.447251 22 H 2.551647 4.930676 2.896796 4.424655 3.357390 23 H 4.372148 4.933611 4.427200 2.899401 2.189256 11 12 13 14 15 11 C 0.000000 12 C 2.622396 0.000000 13 C 2.398576 1.493139 0.000000 14 H 2.234779 3.426829 2.151193 0.000000 15 H 3.426755 2.234842 1.081384 2.573421 0.000000 16 C 1.534026 2.529215 2.920413 3.435846 3.971419 17 H 2.144218 3.262679 3.876738 4.306795 4.947962 18 H 2.198914 3.304835 3.448204 3.664681 4.404637 19 C 2.528857 1.534249 2.540907 3.971212 3.435660 20 H 3.262856 2.144493 3.454116 4.948087 4.306797 21 H 3.303978 2.198883 2.960829 4.403660 3.663673 22 H 3.721943 1.099743 2.189268 4.309995 2.483677 23 H 1.099642 3.721831 3.357331 2.483793 4.309969 16 17 18 19 20 16 C 0.000000 17 H 1.110199 0.000000 18 H 1.102663 1.767069 0.000000 19 C 1.541509 2.187993 2.189129 0.000000 20 H 2.187985 2.306056 2.910510 1.110154 0.000000 21 H 2.189075 2.911017 2.319997 1.102668 1.767053 22 H 3.500714 4.168328 4.202172 2.195978 2.501583 23 H 2.196076 2.501485 2.544248 3.500563 4.168493 21 22 23 21 H 0.000000 22 H 2.543591 0.000000 23 H 4.201807 4.821209 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): 1.9504043 1.1385395 1.0533551 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 385.9426265711 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000268 0.000001 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) = -0.873645932513E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.62D-04 Max=2.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.07D-05 Max=4.53D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.08D-06 Max=6.75D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.75D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.96D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.45D-08 Max=3.14D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.28D-09 Max=4.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006374103 -0.000011760 -0.002861842 2 6 0.035522606 -0.010142529 0.030332518 3 6 0.035320221 0.009986833 0.030301714 4 1 0.000165801 -0.000000883 -0.000174402 5 1 -0.000360980 0.002576680 0.000141612 6 1 -0.000351276 -0.002570494 0.000138135 7 1 0.000566582 -0.000001644 -0.000430572 8 8 0.005650060 -0.001713147 -0.002622884 9 8 0.005676277 0.001690038 -0.002614119 10 6 -0.002011059 0.001444930 -0.002086123 11 6 -0.044566729 0.011888279 -0.024124177 12 6 -0.044269708 -0.011753211 -0.024056588 13 6 -0.001983465 -0.001434311 -0.002100953 14 1 0.001869216 -0.000928489 0.003648598 15 1 0.001868342 0.000914616 0.003647501 16 6 -0.000677230 0.000231436 -0.002221692 17 1 0.000768911 0.000013997 0.001852539 18 1 0.001565651 -0.000508232 -0.002438184 19 6 -0.000666763 -0.000196502 -0.002238579 20 1 0.000768806 -0.000016231 0.001842213 21 1 0.001559326 0.000523207 -0.002432273 22 1 -0.001384765 -0.000635300 -0.000748912 23 1 -0.001403927 0.000642715 -0.000753527 ------------------------------------------------------------------- Cartesian Forces: Max 0.044566729 RMS 0.012147179 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 = 0.000005556 at pt 19 Maximum DWI gradient std dev = 0.001351484 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.83425 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323751 -0.001361 0.368314 2 6 0 -0.444269 -0.770921 -0.851431 3 6 0 -0.444844 0.773685 -0.848481 4 1 0 -2.196460 -0.003030 1.459786 5 1 0 -0.463540 -1.292620 -1.816696 6 1 0 -0.464404 1.298619 -1.812109 7 1 0 -3.364672 -0.001413 0.014610 8 8 0 -1.670500 1.159816 -0.185038 9 8 0 -1.669161 -1.160192 -0.188610 10 6 0 2.056095 -0.668425 -0.707174 11 6 0 0.913629 -1.306704 0.024080 12 6 0 0.910316 1.306939 0.029478 13 6 0 2.054512 0.674436 -0.704310 14 1 0 2.742479 -1.285946 -1.269072 15 1 0 2.739456 1.296033 -1.263437 16 6 0 0.725789 -0.773982 1.454494 17 1 0 -0.247563 -1.158227 1.824487 18 1 0 1.490170 -1.166316 2.144889 19 6 0 0.724172 0.767351 1.457759 20 1 0 -0.249644 1.148000 1.830110 21 1 0 1.488297 1.158274 2.149250 22 1 0 0.926271 2.408021 0.013603 23 1 0 0.931336 -2.407572 0.002667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.369062 0.000000 3 C 2.368877 1.544609 0.000000 4 H 1.098871 3.000258 2.999924 0.000000 5 H 3.146745 1.097396 2.281975 3.924460 0.000000 6 H 3.146643 2.281732 1.097504 3.924233 2.591243 7 H 1.099374 3.141803 3.141831 1.858294 3.665715 8 O 1.442660 2.382324 1.446197 2.081897 3.183316 9 O 1.442755 1.446106 2.382071 2.081893 2.030202 10 C 4.559025 2.506618 2.890389 4.818993 2.822981 11 C 3.507571 1.702196 2.633407 3.665170 2.298967 12 C 3.505088 2.632185 1.700479 3.662493 3.471821 13 C 4.558115 2.890433 2.505477 4.817991 3.383385 14 H 5.477032 3.255002 3.818116 5.786679 3.252459 15 H 5.475574 3.818135 3.253430 5.785048 4.155287 16 C 3.328127 2.585794 3.011536 3.022240 3.519115 17 H 2.787353 2.710947 3.303932 2.294708 3.650058 18 H 4.365700 3.588359 4.058097 3.926046 4.418947 19 C 3.326807 3.010630 2.585611 3.020526 4.046752 20 H 2.785641 3.303149 2.711654 2.291746 4.393355 21 H 4.364424 4.057177 3.587664 3.924465 5.054233 22 H 4.061230 3.568240 2.300913 4.201912 4.356181 23 H 4.064375 2.302259 3.569135 4.205725 2.549289 6 7 8 9 10 6 H 0.000000 7 H 3.665861 0.000000 8 O 2.030096 2.063622 0.000000 9 O 3.183227 2.063692 2.320011 0.000000 10 C 3.382759 5.509138 4.183611 3.793188 0.000000 11 C 3.472502 4.473001 3.578432 2.595671 1.499120 12 C 2.298122 4.470741 2.593891 3.576030 2.399485 13 C 2.821659 5.508282 3.792222 4.183007 1.342865 14 H 4.154391 6.371433 5.160549 4.543763 1.080826 15 H 3.250503 6.370020 4.541939 5.159864 2.153023 16 C 4.047583 4.404770 3.488530 2.929972 2.540407 17 H 4.394080 3.785531 3.381755 2.464448 3.457753 18 H 5.055106 5.428129 4.563911 3.927675 2.949988 19 C 3.519516 4.403672 2.930404 3.486258 2.919317 20 H 3.651653 3.784256 2.465724 3.379054 3.879902 21 H 4.418722 5.427050 3.927709 4.561843 3.437787 22 H 2.549113 4.921135 2.888026 4.416934 3.355674 23 H 4.356300 4.923964 4.419394 2.890524 2.189427 11 12 13 14 15 11 C 0.000000 12 C 2.613650 0.000000 13 C 2.399392 1.499230 0.000000 14 H 2.239947 3.430176 2.152987 0.000000 15 H 3.430100 2.239979 1.080812 2.581987 0.000000 16 C 1.537908 2.528824 2.919564 3.427384 3.965724 17 H 2.147529 3.261868 3.879822 4.304274 4.947823 18 H 2.202258 3.305780 3.438718 3.638368 4.386407 19 C 2.528445 1.538113 2.540272 3.965502 3.427213 20 H 3.261981 2.147800 3.457844 4.947911 4.304262 21 H 3.304952 2.202180 2.949153 4.385443 3.637418 22 H 3.714762 1.101313 2.189439 4.311527 2.480925 23 H 1.101219 3.714667 3.355610 2.481049 4.311498 16 17 18 19 20 16 C 0.000000 17 H 1.109934 0.000000 18 H 1.102202 1.767043 0.000000 19 C 1.541338 2.187832 2.190426 0.000000 20 H 2.187824 2.306235 2.912404 1.109890 0.000000 21 H 2.190369 2.912878 2.324594 1.102210 1.767030 22 H 3.498787 4.168371 4.199553 2.195047 2.504023 23 H 2.195146 2.503936 2.538135 3.498621 4.168495 21 22 23 21 H 0.000000 22 H 2.537465 0.000000 23 H 4.199200 4.815609 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): 1.9574073 1.1437564 1.0568832 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 386.3555774993 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000318 0.000000 0.000221 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) = -0.947393278443E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=9.79D-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=2.67D-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=4.80D-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 0.006404088 -0.000014708 -0.002743772 2 6 0.030409936 -0.007859664 0.026894054 3 6 0.030197632 0.007704953 0.026836024 4 1 0.000189785 -0.000000713 -0.000172958 5 1 -0.000035838 0.002330943 0.000266180 6 1 -0.000029613 -0.002327259 0.000260228 7 1 0.000576236 -0.000002155 -0.000429176 8 8 0.006087385 -0.001524324 -0.002429906 9 8 0.006116970 0.001495209 -0.002418016 10 6 -0.002825034 0.000996537 -0.001232052 11 6 -0.039201163 0.010144558 -0.021229072 12 6 -0.038876195 -0.009998241 -0.021132783 13 6 -0.002787029 -0.000990762 -0.001243139 14 1 0.001647152 -0.000847344 0.003554321 15 1 0.001648118 0.000832496 0.003552279 16 6 -0.000715015 0.000221374 -0.002713885 17 1 0.000818532 -0.000045938 0.001786230 18 1 0.001576983 -0.000437751 -0.002475183 19 6 -0.000699660 -0.000181887 -0.002721757 20 1 0.000817659 0.000044272 0.001775223 21 1 0.001569812 0.000452098 -0.002466234 22 1 -0.001435601 -0.000548674 -0.000755780 23 1 -0.001455140 0.000556979 -0.000760825 ------------------------------------------------------------------- Cartesian Forces: Max 0.039201163 RMS 0.010632403 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 = 0.000006010 at pt 19 Maximum DWI gradient std dev = 0.001563451 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.09191 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320829 -0.001368 0.367095 2 6 0 -0.431612 -0.774003 -0.840004 3 6 0 -0.432285 0.776699 -0.837086 4 1 0 -2.195349 -0.003034 1.458857 5 1 0 -0.463063 -1.280768 -1.815333 6 1 0 -0.463902 1.286779 -1.810781 7 1 0 -3.361521 -0.001427 0.012287 8 8 0 -1.668354 1.159336 -0.185830 9 8 0 -1.667005 -1.159723 -0.189397 10 6 0 2.054624 -0.668034 -0.707522 11 6 0 0.897005 -1.302516 0.015108 12 6 0 0.893844 1.302819 0.020556 13 6 0 2.053061 0.674047 -0.704663 14 1 0 2.751036 -1.290460 -1.250237 15 1 0 2.748024 1.300464 -1.244614 16 6 0 0.725479 -0.773885 1.453150 17 1 0 -0.243059 -1.158665 1.834004 18 1 0 1.498844 -1.168489 2.131545 19 6 0 0.723870 0.767273 1.456414 20 1 0 -0.245146 1.148430 1.839566 21 1 0 1.496929 1.160522 2.135962 22 1 0 0.918416 2.405368 0.009522 23 1 0 0.923373 -2.404871 -0.001443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371327 0.000000 3 C 2.371084 1.550705 0.000000 4 H 1.098951 2.998320 2.997955 0.000000 5 H 3.138654 1.099575 2.278395 3.918385 0.000000 6 H 3.138574 2.278217 1.099665 3.918171 2.567551 7 H 1.099513 3.147640 3.147593 1.858097 3.657590 8 O 1.441764 2.386478 1.448591 2.081784 3.172084 9 O 1.441858 1.448538 2.386161 2.081783 2.026770 10 C 4.554540 2.492017 2.879019 4.816398 2.818055 11 C 3.488744 1.666063 2.610820 3.651810 2.280521 12 C 3.486419 2.609711 1.664623 3.649257 3.447696 13 C 4.553653 2.879022 2.490987 4.815417 3.374280 14 H 5.477347 3.250272 3.818032 5.784754 3.263412 15 H 5.475914 3.818011 3.248811 5.783148 4.159273 16 C 3.325100 2.568543 2.998318 3.020841 3.514619 17 H 2.794332 2.708106 3.303962 2.299490 3.658002 18 H 4.366389 3.565443 4.040518 3.931648 4.409028 19 C 3.323796 2.997367 2.568449 3.019142 4.038269 20 H 2.792609 3.303122 2.708814 2.296541 4.393947 21 H 4.365107 4.039559 3.564857 3.930045 5.041250 22 H 4.051290 3.557060 2.278970 4.194819 4.338915 23 H 4.054318 2.280110 3.557878 4.198539 2.544801 6 7 8 9 10 6 H 0.000000 7 H 3.657765 0.000000 8 O 2.026676 2.062386 0.000000 9 O 3.172020 2.062453 2.319063 0.000000 10 C 3.373640 5.504281 4.179954 3.789555 0.000000 11 C 3.448244 4.452851 3.561202 2.576113 1.504940 12 C 2.279809 4.450759 2.574499 3.558952 2.400368 13 C 2.816743 5.503451 3.788618 4.179366 1.342085 14 H 4.158388 6.373297 5.163862 4.545498 1.080251 15 H 3.261472 6.371911 4.543714 5.163185 2.155054 16 C 4.039085 4.401857 3.486264 2.927595 2.538964 17 H 4.394705 3.792448 3.388854 2.474222 3.461130 18 H 5.042088 5.429220 4.562909 3.925487 2.935924 19 C 3.515005 4.400775 2.928040 3.484005 2.917814 20 H 3.659512 3.791162 2.475453 3.386140 3.882801 21 H 4.408808 5.428136 3.925524 4.560846 3.426375 22 H 2.544710 4.910248 2.877871 4.408384 3.354240 23 H 4.338954 4.912947 4.410740 2.880240 2.189721 11 12 13 14 15 11 C 0.000000 12 C 2.605342 0.000000 13 C 2.400278 1.505018 0.000000 14 H 2.244699 3.433536 2.155019 0.000000 15 H 3.433464 2.244692 1.080241 2.590932 0.000000 16 C 1.541699 2.528512 2.918071 3.417314 3.958730 17 H 2.151470 3.261909 3.882760 4.300525 4.946896 18 H 2.204422 3.306004 3.427268 3.608228 4.365161 19 C 2.528115 1.541879 2.538837 3.958488 3.417170 20 H 3.261945 2.151728 3.461198 4.946935 4.300505 21 H 3.305221 2.204292 2.935148 4.364223 3.607370 22 H 3.707950 1.102878 2.189738 4.313309 2.478131 23 H 1.102795 3.707873 3.354169 2.478255 4.313274 16 17 18 19 20 16 C 0.000000 17 H 1.109581 0.000000 18 H 1.101828 1.767159 0.000000 19 C 1.541162 2.187867 2.191703 0.000000 20 H 2.187858 2.307103 2.914596 1.109539 0.000000 21 H 2.191643 2.915024 2.329017 1.101840 1.767151 22 H 3.496990 4.168944 4.196705 2.194243 2.506558 23 H 2.194339 2.506484 2.531688 3.496806 4.169017 21 22 23 21 H 0.000000 22 H 2.531021 0.000000 23 H 4.196368 4.810255 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): 1.9648017 1.1493564 1.0606114 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 386.8039901173 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000378 0.000000 0.000241 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) = -0.101082378105 A.U. after 11 cycles NFock= 10 Conv=0.60D-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=2.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=3.87D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.03D-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=3.31D-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 0.006258732 -0.000018169 -0.002544501 2 6 0.024161678 -0.005469099 0.022365382 3 6 0.023959412 0.005326404 0.022290432 4 1 0.000213461 -0.000000569 -0.000166654 5 1 0.000188818 0.002034828 0.000298134 6 1 0.000192059 -0.002033653 0.000290520 7 1 0.000570251 -0.000002704 -0.000414887 8 8 0.006288506 -0.001255384 -0.002153062 9 8 0.006321300 0.001219375 -0.002137841 10 6 -0.003458525 0.000632784 -0.000349582 11 6 -0.032563551 0.007861534 -0.017455778 12 6 -0.032231876 -0.007712942 -0.017341093 13 6 -0.003408418 -0.000631645 -0.000356211 14 1 0.001389132 -0.000732374 0.003360956 15 1 0.001392466 0.000716734 0.003358116 16 6 -0.000606358 0.000181627 -0.003044148 17 1 0.000851506 -0.000101867 0.001662661 18 1 0.001536627 -0.000337645 -0.002414183 19 6 -0.000585740 -0.000137714 -0.003041867 20 1 0.000849803 0.000100908 0.001651356 21 1 0.001528897 0.000350802 -0.002402090 22 1 -0.001414320 -0.000420619 -0.000725113 23 1 -0.001433863 0.000429389 -0.000730545 ------------------------------------------------------------------- Cartesian Forces: Max 0.032563551 RMS 0.008752697 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 = 0.000006462 at pt 19 Maximum DWI gradient std dev = 0.002057601 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 3.34954 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.317340 -0.001380 0.365721 2 6 0 -0.419735 -0.776463 -0.828702 3 6 0 -0.420515 0.779084 -0.825829 4 1 0 -2.193805 -0.003037 1.457767 5 1 0 -0.461318 -1.268236 -1.813721 6 1 0 -0.462142 1.274248 -1.809221 7 1 0 -3.357712 -0.001447 0.009554 8 8 0 -1.665666 1.158878 -0.186673 9 8 0 -1.664302 -1.159282 -0.190233 10 6 0 2.052487 -0.667736 -0.707428 11 6 0 0.880460 -1.298756 0.006332 12 6 0 0.877486 1.299142 0.011848 13 6 0 2.050956 0.673748 -0.704571 14 1 0 2.759880 -1.295209 -1.228585 15 1 0 2.756899 1.305106 -1.222981 16 6 0 0.725209 -0.773795 1.451344 17 1 0 -0.237340 -1.159579 1.844805 18 1 0 1.509210 -1.170417 2.115817 19 6 0 0.723614 0.767210 1.454613 20 1 0 -0.239440 1.149339 1.850289 21 1 0 1.507240 1.162533 2.120326 22 1 0 0.909068 2.403061 0.004803 23 1 0 0.913893 -2.402504 -0.006201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.372406 0.000000 3 C 2.372101 1.555550 0.000000 4 H 1.099012 2.995573 2.995177 0.000000 5 H 3.130449 1.101740 2.273568 3.912145 0.000000 6 H 3.130393 2.273462 1.101807 3.911946 2.542488 7 H 1.099650 3.151990 3.151860 1.857957 3.649410 8 O 1.440839 2.389580 1.450230 2.081625 3.160478 9 O 1.440931 1.450221 2.389194 2.081629 2.023550 10 C 4.548743 2.477581 2.867585 4.812576 2.811352 11 C 3.469621 1.631128 2.588908 3.638222 2.261392 12 C 3.467492 2.587942 1.630022 3.635820 3.422942 13 C 4.547893 2.867549 2.476685 4.811626 3.363486 14 H 5.476675 3.246376 3.818353 5.781452 3.274023 15 H 5.475288 3.818297 3.245056 5.779889 4.162689 16 C 3.321492 2.551375 2.984901 3.019065 3.508984 17 H 2.802769 2.706970 3.305186 2.305459 3.666986 18 H 4.367147 3.542065 4.022148 3.938036 4.397024 19 C 3.320213 2.983907 2.551389 3.017387 4.028537 20 H 2.801029 3.304272 2.707672 2.302518 4.395324 21 H 4.365861 4.021157 3.541624 3.936403 5.025991 22 H 4.039964 3.545394 2.257220 4.186674 4.320117 23 H 4.042844 2.258114 3.546115 4.190278 2.538681 6 7 8 9 10 6 H 0.000000 7 H 3.649612 0.000000 8 O 2.023473 2.061039 0.000000 9 O 3.160439 2.061100 2.318163 0.000000 10 C 3.362827 5.498023 4.175208 3.784657 0.000000 11 C 3.423326 4.432283 3.544005 2.556151 1.510392 12 C 2.260866 4.430400 2.554743 3.541945 2.401373 13 C 2.810074 5.497232 3.783762 4.174648 1.341488 14 H 4.161812 6.374304 5.166583 4.546431 1.079691 15 H 3.272133 6.372966 4.544711 5.165926 2.157336 16 C 4.029338 4.398355 3.483477 2.924575 2.536377 17 H 4.396129 3.800807 3.397390 2.485478 3.463973 18 H 5.026782 5.430448 4.561460 3.922903 2.918656 19 C 3.509375 4.397300 2.925044 3.481239 2.915372 20 H 3.668407 3.799505 2.486650 3.394656 3.885435 21 H 4.396849 5.429361 3.922957 4.559406 3.412239 22 H 2.538724 4.897662 2.865992 4.398927 3.353278 23 H 4.320053 4.900197 4.401152 2.868198 2.190328 11 12 13 14 15 11 C 0.000000 12 C 2.597906 0.000000 13 C 2.401294 1.510432 0.000000 14 H 2.248833 3.436967 2.157303 0.000000 15 H 3.436907 2.248784 1.079684 2.600323 0.000000 16 C 1.545233 2.528321 2.915639 3.404963 3.949887 17 H 2.156115 3.263109 3.885448 4.295050 4.944841 18 H 2.204932 3.305221 3.413066 3.572782 4.339645 19 C 2.527910 1.545380 2.536266 3.949621 3.404863 20 H 3.263054 2.156347 3.464017 4.944816 4.295032 21 H 3.304506 2.204752 2.917975 4.338757 3.572069 22 H 3.701927 1.104393 2.190352 4.315548 2.475366 23 H 1.104326 3.701869 3.353201 2.475478 4.315507 16 17 18 19 20 16 C 0.000000 17 H 1.109118 0.000000 18 H 1.101586 1.767485 0.000000 19 C 1.541010 2.188195 2.192887 0.000000 20 H 2.188184 2.308925 2.917114 1.109079 0.000000 21 H 2.192824 2.917477 2.332955 1.101601 1.767480 22 H 3.495526 4.170403 4.193602 2.193707 2.509325 23 H 2.193793 2.509268 2.524956 3.495321 4.170410 21 22 23 21 H 0.000000 22 H 2.524313 0.000000 23 H 4.193288 4.805580 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): 1.9725784 1.1554585 1.0645920 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 387.2923643071 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.106172067687 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.005855333 -0.000021993 -0.002232909 2 6 0.016884414 -0.003054446 0.016684611 3 6 0.016721495 0.002939651 0.016610487 4 1 0.000235212 -0.000000513 -0.000152984 5 1 0.000298706 0.001674148 0.000239880 6 1 0.000300026 -0.001674965 0.000232030 7 1 0.000540024 -0.000003222 -0.000380386 8 8 0.006127681 -0.000881200 -0.001765541 9 8 0.006162574 0.000837576 -0.001746893 10 6 -0.003832621 0.000326489 0.000578511 11 6 -0.024685221 0.005078745 -0.012874316 12 6 -0.024379782 -0.004941856 -0.012759045 13 6 -0.003770158 -0.000330062 0.000577329 14 1 0.001090574 -0.000570279 0.003032385 15 1 0.001096726 0.000554301 0.003029104 16 6 -0.000302498 0.000102793 -0.003141495 17 1 0.000860426 -0.000146947 0.001468464 18 1 0.001425976 -0.000204031 -0.002220655 19 6 -0.000277178 -0.000054938 -0.003129008 20 1 0.000857881 0.000146861 0.001457519 21 1 0.001418275 0.000215469 -0.002205852 22 1 -0.001304547 -0.000254626 -0.000647864 23 1 -0.001323317 0.000263045 -0.000653375 ------------------------------------------------------------------- Cartesian Forces: Max 0.024685221 RMS 0.006531400 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 = 0.000006679 at pt 19 Maximum DWI gradient std dev = 0.003131971 at pt 73 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25753 NET REACTION COORDINATE UP TO THIS POINT = 3.60707 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312948 -0.001399 0.364122 2 6 0 -0.409286 -0.778038 -0.817957 3 6 0 -0.410172 0.780583 -0.815137 4 1 0 -2.191461 -0.003043 1.456432 5 1 0 -0.458454 -1.254635 -1.812427 6 1 0 -0.459269 1.260636 -1.807991 7 1 0 -3.352867 -0.001480 0.006225 8 8 0 -1.662174 1.158508 -0.187569 9 8 0 -1.660789 -1.158941 -0.191117 10 6 0 2.049338 -0.667540 -0.706506 11 6 0 0.864104 -1.295890 -0.001997 12 6 0 0.861353 1.296377 0.003605 13 6 0 2.047862 0.673546 -0.703647 14 1 0 2.769343 -1.300138 -1.202547 15 1 0 2.766431 1.309887 -1.196969 16 6 0 0.725186 -0.773748 1.448866 17 1 0 -0.229559 -1.161226 1.857637 18 1 0 1.522300 -1.171706 2.096702 19 6 0 0.723612 0.767204 1.452148 20 1 0 -0.231682 1.150988 1.863021 21 1 0 1.520254 1.163918 2.101355 22 1 0 0.897600 2.401540 -0.000765 23 1 0 0.902255 -2.400908 -0.011819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.371583 0.000000 3 C 2.371224 1.558624 0.000000 4 H 1.099046 2.991589 2.991167 0.000000 5 H 3.122037 1.103872 2.266943 3.905794 0.000000 6 H 3.122008 2.266904 1.103912 3.905615 2.515275 7 H 1.099783 3.153884 3.153682 1.857947 3.640813 8 O 1.439880 2.391093 1.450578 2.081366 3.148391 9 O 1.439967 1.450612 2.390647 2.081377 2.020745 10 C 4.540873 2.463628 2.856230 4.806686 2.802992 11 C 3.450131 1.598588 2.568407 3.624216 2.242436 12 C 3.448243 2.567622 1.597860 3.621998 3.398165 13 C 4.540082 2.856176 2.462889 4.805785 3.350955 14 H 5.474564 3.244099 3.819528 5.776001 3.285224 15 H 5.473259 3.819458 3.242956 5.774514 4.165986 16 C 3.317144 2.534863 2.971647 3.016765 3.502611 17 H 2.813590 2.708862 3.308619 2.313311 3.678380 18 H 4.368132 3.518698 4.003084 3.945597 4.383099 19 C 3.315908 2.970624 2.535000 3.015119 4.017781 20 H 2.811824 3.307616 2.709536 2.310375 4.398563 21 H 4.366850 4.002087 3.518439 3.943926 5.008230 22 H 4.026770 3.533479 2.236285 4.177050 4.299840 23 H 4.029454 2.236896 3.534072 4.180501 2.531335 6 7 8 9 10 6 H 0.000000 7 H 3.641047 0.000000 8 O 2.020687 2.059508 0.000000 9 O 3.148377 2.059560 2.317452 0.000000 10 C 3.350260 5.489576 4.168821 3.777849 0.000000 11 C 3.398346 4.411168 3.527121 2.535666 1.515235 12 C 2.242142 4.409545 2.534510 3.525294 2.402610 13 C 2.801777 5.488848 3.777022 4.168308 1.341090 14 H 4.165100 6.374095 5.168506 4.546316 1.079186 15 H 3.283430 6.372846 4.544705 5.167893 2.159859 16 C 4.018553 4.394101 3.480089 2.920751 2.531854 17 H 4.399432 3.811533 3.408286 2.499162 3.465822 18 H 5.008945 5.432014 4.559459 3.919991 2.896537 19 C 3.503026 4.393091 2.921261 3.477890 2.911327 20 H 3.679693 3.810205 2.500256 3.405524 3.887488 21 H 4.383018 5.430933 3.920083 4.557426 3.393854 22 H 2.531565 4.882728 2.851748 4.388464 3.353181 23 H 4.299637 4.885043 4.390515 2.853738 2.191564 11 12 13 14 15 11 C 0.000000 12 C 2.592274 0.000000 13 C 2.402557 1.515232 0.000000 14 H 2.251949 3.440511 2.159829 0.000000 15 H 3.440477 2.251862 1.079183 2.610032 0.000000 16 C 1.548203 2.528386 2.911606 3.389049 3.938103 17 H 2.161589 3.266088 3.887572 4.286891 4.940948 18 H 2.202994 3.302929 3.394573 3.529399 4.307486 19 C 2.527970 1.548313 2.531771 3.937807 3.389018 20 H 3.265922 2.161779 3.465841 4.940837 4.286895 21 H 3.302313 2.202782 2.896009 4.306687 3.528910 22 H 3.697582 1.105766 2.191599 4.318578 2.472881 23 H 1.105720 3.697543 3.353105 2.472963 4.318533 16 17 18 19 20 16 C 0.000000 17 H 1.108499 0.000000 18 H 1.101569 1.768127 0.000000 19 C 1.540956 2.189017 2.193792 0.000000 20 H 2.189002 2.312221 2.919926 1.108464 0.000000 21 H 2.193724 2.920195 2.335629 1.101585 1.768121 22 H 3.494798 4.173422 4.190192 2.193693 2.512540 23 H 2.193764 2.512505 2.518185 3.494574 4.173344 21 22 23 21 H 0.000000 22 H 2.517602 0.000000 23 H 4.189918 4.802463 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): 1.9806398 1.1622646 1.0688967 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 387.8249592010 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.109825151547 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=9.21D-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=2.61D-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=5.50D-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=1.97D-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 0.005043186 -0.000025487 -0.001750931 2 6 0.009065262 -0.000882237 0.009960534 3 6 0.008976048 0.000814920 0.009911805 4 1 0.000250098 -0.000000651 -0.000126997 5 1 0.000279453 0.001221854 0.000105139 6 1 0.000280549 -0.001223210 0.000099243 7 1 0.000469456 -0.000003537 -0.000311025 8 8 0.005385076 -0.000372668 -0.001225875 9 8 0.005419290 0.000321419 -0.001204232 10 6 -0.003791445 0.000060841 0.001554554 11 6 -0.015912168 0.002010402 -0.007786389 12 6 -0.015675947 -0.001904036 -0.007694975 13 6 -0.003719719 -0.000069898 0.001559886 14 1 0.000741250 -0.000341001 0.002508408 15 1 0.000750258 0.000325704 0.002505461 16 6 0.000260560 -0.000023793 -0.002888319 17 1 0.000831139 -0.000167133 0.001179382 18 1 0.001209898 -0.000037475 -0.001842269 19 6 0.000287980 0.000074147 -0.002867909 20 1 0.000827862 0.000168160 0.001169924 21 1 0.001203387 0.000046842 -0.001826361 22 1 -0.001082463 -0.000066955 -0.000512118 23 1 -0.001099010 0.000073790 -0.000516936 ------------------------------------------------------------------- Cartesian Forces: Max 0.015912168 RMS 0.004104022 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 = 0.000006122 at pt 28 Maximum DWI gradient std dev = 0.005665893 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25718 NET REACTION COORDINATE UP TO THIS POINT = 3.86425 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307068 -0.001435 0.362263 2 6 0 -0.401896 -0.778301 -0.809383 3 6 0 -0.402845 0.780794 -0.806600 4 1 0 -2.187397 -0.003057 1.454766 5 1 0 -0.455103 -1.240050 -1.812779 6 1 0 -0.455888 1.246048 -1.808401 7 1 0 -3.346374 -0.001536 0.002231 8 8 0 -1.657501 1.158479 -0.188427 9 8 0 -1.656083 -1.158967 -0.191952 10 6 0 2.044496 -0.667503 -0.703571 11 6 0 0.848402 -1.295061 -0.009271 12 6 0 0.845909 1.295663 -0.003570 13 6 0 2.043120 0.673492 -0.700700 14 1 0 2.779808 -1.304589 -1.169757 15 1 0 2.777050 1.314118 -1.164202 16 6 0 0.726138 -0.773851 1.445352 17 1 0 -0.217852 -1.164062 1.873752 18 1 0 1.540103 -1.171254 2.072933 19 6 0 0.724599 0.767376 1.448665 20 1 0 -0.220015 1.153845 1.879003 21 1 0 1.537956 1.163589 2.077810 22 1 0 0.882987 2.401836 -0.007393 23 1 0 0.887407 -2.401112 -0.018509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.367690 0.000000 3 C 2.367317 1.559098 0.000000 4 H 1.099039 2.985865 2.985436 0.000000 5 H 3.113639 1.105824 2.258083 3.899723 0.000000 6 H 3.113658 2.258083 1.105838 3.899570 2.486102 7 H 1.099899 3.151513 3.151287 1.858248 3.631477 8 O 1.438957 2.390240 1.448774 2.080874 3.136434 9 O 1.439033 1.448832 2.389785 2.080889 2.018913 10 C 4.529433 2.451185 2.845639 4.796752 2.793949 11 C 3.430525 1.571772 2.551574 3.609537 2.225937 12 C 3.428930 2.551014 1.571411 3.607542 3.375753 13 C 4.528747 2.845631 2.450607 4.795938 3.337586 14 H 5.470065 3.245010 3.822302 5.766735 3.298832 15 H 5.468916 3.822278 3.244079 5.765386 4.170281 16 C 3.312106 2.521172 2.960205 3.013784 3.496869 17 H 2.828626 2.716964 3.316772 2.324347 3.694939 18 H 4.369851 3.497645 3.984627 3.954880 4.368563 19 C 3.310944 2.959204 2.521415 3.012196 4.007303 20 H 2.826829 3.315673 2.717546 2.321420 4.406274 21 H 4.368592 3.983697 3.497580 3.953164 4.988632 22 H 4.011086 3.522411 2.218079 4.165174 4.279397 23 H 4.013491 2.218400 3.522835 4.168408 2.523847 6 7 8 9 10 6 H 0.000000 7 H 3.631771 0.000000 8 O 2.018875 2.057735 0.000000 9 O 3.136474 2.057774 2.317449 0.000000 10 C 3.336802 5.477513 4.159852 3.767968 0.000000 11 C 3.375689 4.389702 3.511624 2.514825 1.518724 12 C 2.225882 4.388392 2.513971 3.510079 2.404295 13 C 2.792823 5.476898 3.767258 4.159427 1.340999 14 H 4.169334 6.371939 5.169083 4.544716 1.078838 15 H 3.297198 6.370858 4.543303 5.168568 2.162323 16 C 4.008002 4.389125 3.476329 2.916171 2.523341 17 H 4.407214 3.826449 3.423356 2.517075 3.465166 18 H 4.989196 5.434492 4.556981 3.917329 2.866557 19 C 3.497307 4.388191 2.916750 3.474201 2.903985 20 H 3.696090 3.825088 2.518065 3.420562 3.887802 21 H 4.368621 5.433436 3.917500 4.554994 3.368317 22 H 2.524294 4.864543 2.834217 4.377243 3.354790 23 H 4.279010 4.866549 4.379054 2.835904 2.193984 11 12 13 14 15 11 C 0.000000 12 C 2.590731 0.000000 13 C 2.404293 1.518684 0.000000 14 H 2.253253 3.444019 2.162297 0.000000 15 H 3.444033 2.253157 1.078837 2.618714 0.000000 16 C 1.550012 2.529151 2.904269 3.367201 3.921177 17 H 2.167909 3.272028 3.887981 4.274185 4.933556 18 H 2.197578 3.298401 3.368850 3.474145 4.264523 19 C 2.528745 1.550094 2.523308 3.920849 3.367278 20 H 3.271732 2.168037 3.465167 4.933332 4.274246 21 H 3.297931 2.197388 2.866270 4.263894 3.473997 22 H 3.697059 1.106801 2.194028 4.322801 2.471602 23 H 1.106778 3.697038 3.354735 2.471622 4.322765 16 17 18 19 20 16 C 0.000000 17 H 1.107658 0.000000 18 H 1.101965 1.769218 0.000000 19 C 1.541231 2.190745 2.193865 0.000000 20 H 2.190723 2.317914 2.922620 1.107630 0.000000 21 H 2.193793 2.922749 2.334849 1.101979 1.769204 22 H 3.495720 4.179256 4.186470 2.194688 2.516463 23 H 2.194739 2.516454 2.512508 3.495487 4.179074 21 22 23 21 H 0.000000 22 H 2.512033 0.000000 23 H 4.186271 4.802963 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): 1.9883236 1.1699731 1.0734914 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 388.3843490412 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000777 -0.000001 0.000348 Rot= 1.000000 0.000000 0.000022 0.000001 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) = -0.112009896812 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=3.19D-08 Max=2.29D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.72D-09 Max=3.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003591898 -0.000026446 -0.001014328 2 6 0.002301385 0.000375607 0.003057440 3 6 0.002299128 -0.000383429 0.003053928 4 1 0.000242201 -0.000001074 -0.000079928 5 1 0.000131081 0.000655381 -0.000055156 6 1 0.000133769 -0.000654426 -0.000056637 7 1 0.000331565 -0.000003242 -0.000180094 8 8 0.003717962 0.000227268 -0.000515723 9 8 0.003746199 -0.000282985 -0.000493467 10 6 -0.003021016 -0.000147588 0.002439478 11 6 -0.007582262 -0.000573425 -0.003171183 12 6 -0.007448930 0.000632998 -0.003123342 13 6 -0.002951228 0.000131132 0.002452023 14 1 0.000336377 -0.000041642 0.001716540 15 1 0.000346837 0.000029006 0.001715487 16 6 0.001072546 -0.000175324 -0.002103819 17 1 0.000733825 -0.000129931 0.000764213 18 1 0.000831843 0.000125324 -0.001233251 19 6 0.001095757 0.000224259 -0.002082656 20 1 0.000730172 0.000132446 0.000758054 21 1 0.000828654 -0.000117923 -0.001219988 22 1 -0.000727819 0.000085349 -0.000312415 23 1 -0.000739943 -0.000081336 -0.000315178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582262 RMS 0.001947610 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 = 0.012309865 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25545 NET REACTION COORDINATE UP TO THIS POINT = 4.11970 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299796 -0.001504 0.360815 2 6 0 -0.400405 -0.777536 -0.807885 3 6 0 -0.401310 0.780064 -0.805069 4 1 0 -2.180014 -0.003102 1.453275 5 1 0 -0.454145 -1.228777 -1.817266 6 1 0 -0.454818 1.234886 -1.812854 7 1 0 -3.338753 -0.001626 -0.000401 8 8 0 -1.652290 1.159388 -0.188789 9 8 0 -1.650821 -1.159988 -0.192273 10 6 0 2.037943 -0.667718 -0.695819 11 6 0 0.834977 -1.297882 -0.014448 12 6 0 0.832744 1.298595 -0.008656 13 6 0 2.036736 0.673643 -0.692904 14 1 0 2.790102 -1.305955 -1.132223 15 1 0 2.787653 1.315170 -1.126618 16 6 0 0.730191 -0.774283 1.440918 17 1 0 -0.200307 -1.167719 1.892587 18 1 0 1.563375 -1.167624 2.046906 19 6 0 0.728704 0.767943 1.444282 20 1 0 -0.202521 1.157585 1.897690 21 1 0 1.561128 1.160145 2.052060 22 1 0 0.865769 2.405268 -0.014227 23 1 0 0.869878 -2.404450 -0.025386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.361308 0.000000 3 C 2.361014 1.557603 0.000000 4 H 1.099008 2.979866 2.979472 0.000000 5 H 3.107517 1.106958 2.250061 3.895810 0.000000 6 H 3.107643 2.250059 1.106959 3.895704 2.463667 7 H 1.099958 3.144512 3.144376 1.858992 3.623239 8 O 1.438402 2.387922 1.445212 2.079964 3.129028 9 O 1.438458 1.445265 2.387593 2.079966 2.019249 10 C 4.514011 2.443391 2.838655 4.780323 2.789791 11 C 3.412950 1.557713 2.543884 3.594557 2.217378 12 C 3.411683 2.543570 1.557574 3.592822 3.363743 13 C 4.513497 2.838802 2.442943 4.779649 3.329847 14 H 5.462400 3.250193 3.826697 5.751893 3.316682 15 H 5.461522 3.826842 3.249494 5.750774 4.178267 16 C 3.308267 2.517017 2.956474 3.010675 3.496424 17 H 2.848550 2.735842 3.333408 2.338497 3.719028 18 H 4.373423 3.486895 3.973315 3.965031 4.359582 19 C 3.307228 2.955613 2.517271 3.009191 4.002963 20 H 2.846759 3.332265 2.736228 2.335633 4.422549 21 H 4.372239 3.972594 3.486948 3.963311 4.973928 22 H 3.994248 3.516153 2.207308 4.150977 4.266076 23 H 3.996265 2.207435 3.516383 4.153884 2.519142 6 7 8 9 10 6 H 0.000000 7 H 3.623676 0.000000 8 O 2.019214 2.056113 0.000000 9 O 3.129238 2.056144 2.319379 0.000000 10 C 3.328893 5.462247 4.148881 3.755379 0.000000 11 C 3.363443 4.370412 3.500724 2.495963 1.519375 12 C 2.217433 4.369443 2.495440 3.499492 2.406467 13 C 2.788749 5.461815 3.754862 4.148604 1.341365 14 H 4.177157 6.367508 5.167477 4.541653 1.078674 15 H 3.315265 6.366723 4.540581 5.167152 2.163214 16 C 4.003503 4.385282 3.474369 2.912954 2.507433 17 H 4.423526 3.846169 3.443226 2.539822 3.458268 18 H 4.974224 5.438922 4.555636 3.917275 2.828015 19 C 3.496812 4.384466 2.913637 3.472372 2.890547 20 H 3.719915 3.844798 2.540714 3.440446 3.883002 21 H 4.359723 5.437935 3.917583 4.553753 3.334558 22 H 2.519683 4.844722 2.814837 4.367606 3.358840 23 H 4.265516 4.846314 4.369092 2.816108 2.197747 11 12 13 14 15 11 C 0.000000 12 C 2.596485 0.000000 13 C 2.406541 1.519327 0.000000 14 H 2.252110 3.446351 2.163185 0.000000 15 H 3.446433 2.252061 1.078675 2.621132 0.000000 16 C 1.550235 2.531522 2.890804 3.338707 3.897589 17 H 2.173831 3.280949 3.883265 4.255717 4.920187 18 H 2.190140 3.292627 3.334801 3.410404 4.211220 19 C 2.531170 1.550305 2.507470 3.897280 3.338900 20 H 3.280548 2.173894 3.458273 4.919877 4.255868 21 H 3.292362 2.190036 2.828023 4.210900 3.410628 22 H 3.703279 1.107180 2.197792 4.327372 2.473735 23 H 1.107172 3.703269 3.358838 2.473669 4.327371 16 17 18 19 20 16 C 0.000000 17 H 1.106627 0.000000 18 H 1.102785 1.770421 0.000000 19 C 1.542230 2.193360 2.192317 0.000000 20 H 2.193332 2.325311 2.923568 1.106607 0.000000 21 H 2.192251 2.923532 2.327776 1.102791 1.770394 22 H 3.499339 4.187923 4.183358 2.197014 2.520593 23 H 2.197045 2.520600 2.510990 3.499133 4.187643 21 22 23 21 H 0.000000 22 H 2.510657 0.000000 23 H 4.183294 4.809733 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): 1.9929746 1.1775005 1.0773962 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 388.8252240567 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000967 0.000000 0.000391 Rot= 1.000000 0.000000 -0.000019 0.000001 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) = -0.113066354493 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=9.02D-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=3.89D-05 Max=4.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.24D-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=2.36D-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 0.001706756 -0.000021172 -0.000131007 2 6 -0.000425171 0.000193489 -0.000919010 3 6 -0.000400250 -0.000169844 -0.000897183 4 1 0.000186069 -0.000001339 -0.000015037 5 1 -0.000032918 0.000142964 -0.000116089 6 1 -0.000029733 -0.000138686 -0.000114215 7 1 0.000139626 -0.000002104 0.000001244 8 8 0.001386806 0.000438669 0.000016065 9 8 0.001405676 -0.000484575 0.000030721 10 6 -0.001386466 -0.000185986 0.002463011 11 6 -0.002673362 -0.001037644 -0.000918747 12 6 -0.002616990 0.001060636 -0.000901426 13 6 -0.001339809 0.000163207 0.002480782 14 1 0.000020201 0.000144015 0.000821936 15 1 0.000027418 -0.000152611 0.000824443 16 6 0.001478056 -0.000202177 -0.000932823 17 1 0.000522033 -0.000019720 0.000309924 18 1 0.000352210 0.000137434 -0.000577769 19 6 0.001491526 0.000242092 -0.000920674 20 1 0.000519131 0.000023551 0.000308089 21 1 0.000353298 -0.000131921 -0.000571009 22 1 -0.000338646 0.000083376 -0.000120582 23 1 -0.000345457 -0.000081654 -0.000120645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673362 RMS 0.000875375 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 = 0.000000701 at pt 31 Maximum DWI gradient std dev = 0.025585373 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25137 NET REACTION COORDINATE UP TO THIS POINT = 4.37108 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293284 -0.001613 0.362312 2 6 0 -0.403470 -0.777252 -0.814448 3 6 0 -0.404285 0.779914 -0.811518 4 1 0 -2.167954 -0.003199 1.454178 5 1 0 -0.458178 -1.226228 -1.824846 6 1 0 -0.458708 1.232634 -1.820265 7 1 0 -3.333727 -0.001754 0.005386 8 8 0 -1.649737 1.160508 -0.189015 9 8 0 -1.648190 -1.161268 -0.192472 10 6 0 2.033623 -0.668032 -0.683321 11 6 0 0.824498 -1.301362 -0.018601 12 6 0 0.822506 1.302171 -0.012734 13 6 0 2.032614 0.673803 -0.680298 14 1 0 2.798824 -1.304421 -1.098741 15 1 0 2.796793 1.313254 -1.092896 16 6 0 0.737726 -0.774768 1.436967 17 1 0 -0.181038 -1.169573 1.908644 18 1 0 1.585912 -1.164298 2.025389 19 6 0 0.736309 0.768652 1.440389 20 1 0 -0.183246 1.159655 1.913663 21 1 0 1.583658 1.157067 2.030754 22 1 0 0.850154 2.408951 -0.020129 23 1 0 0.853896 -2.408047 -0.031245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.357494 0.000000 3 C 2.357324 1.557170 0.000000 4 H 1.099036 2.976445 2.976101 0.000000 5 H 3.106599 1.107012 2.248187 3.895014 0.000000 6 H 3.106875 2.248191 1.107017 3.894969 2.458866 7 H 1.099963 3.140053 3.140058 1.859577 3.621860 8 O 1.438276 2.387313 1.443438 2.079145 3.129259 9 O 1.438309 1.443486 2.387196 2.079119 2.021137 10 C 4.501065 2.443060 2.838376 4.760689 2.797093 11 C 3.399265 1.554338 2.543686 3.578977 2.216623 12 C 3.398331 2.543573 1.554292 3.577523 3.364030 13 C 4.500735 2.838673 2.442735 4.760157 3.335289 14 H 5.455415 3.257824 3.832344 5.734061 3.337874 15 H 5.454850 3.832679 3.257380 5.733179 4.192797 16 C 3.307518 2.524125 2.962586 3.006426 3.503345 17 H 2.866506 2.760185 3.354046 2.348362 3.744191 18 H 4.377879 3.488856 3.973524 3.970635 4.359638 19 C 3.306658 2.961959 2.524315 3.005110 4.008503 20 H 2.864872 3.353013 2.760376 2.345725 4.443475 21 H 4.376861 3.973089 3.488936 3.969036 4.971401 22 H 3.979733 3.514883 2.203106 4.135339 4.264183 23 H 3.981275 2.203149 3.514960 4.137796 2.516990 6 7 8 9 10 6 H 0.000000 7 H 3.622492 0.000000 8 O 2.021071 2.055351 0.000000 9 O 3.129751 2.055397 2.321779 0.000000 10 C 3.334199 5.452219 4.141864 3.746994 0.000000 11 C 3.363591 4.356649 3.494522 2.482749 1.518204 12 C 2.216644 4.356010 2.482565 3.493591 2.407944 13 C 2.796158 5.451986 3.746725 4.141712 1.341839 14 H 4.191511 6.365864 5.166544 4.540678 1.078470 15 H 3.336743 6.365433 4.540040 5.166420 2.162330 16 C 4.008825 4.384485 3.476937 2.914971 2.487240 17 H 4.444374 3.863372 3.462157 2.562674 3.445947 18 H 4.971399 5.443783 4.558260 3.921522 2.789952 19 C 3.503599 4.383828 2.915771 3.475149 2.873539 20 H 3.744786 3.862114 2.563562 3.459560 3.872890 21 H 4.359737 5.442946 3.922018 4.556562 3.301463 22 H 2.517405 4.828769 2.799390 4.360950 3.362773 23 H 4.263576 4.829884 4.362070 2.800159 2.201049 11 12 13 14 15 11 C 0.000000 12 C 2.603541 0.000000 13 C 2.408042 1.518173 0.000000 14 H 2.250483 3.446675 2.162301 0.000000 15 H 3.446777 2.250485 1.078473 2.617682 0.000000 16 C 1.550326 2.534265 2.873657 3.310358 3.872957 17 H 2.177785 3.287600 3.873101 4.235815 4.903177 18 H 2.185506 3.289408 3.301348 3.354247 4.162715 19 C 2.534046 1.550367 2.487311 3.872826 3.310546 20 H 3.287218 2.177809 3.445971 4.902957 4.235991 21 H 3.289385 2.185464 2.790144 4.162846 3.354590 22 H 3.710402 1.107149 2.201084 4.330109 2.478060 23 H 1.107148 3.710398 3.362804 2.477960 4.330131 16 17 18 19 20 16 C 0.000000 17 H 1.105657 0.000000 18 H 1.103355 1.770811 0.000000 19 C 1.543425 2.194882 2.190970 0.000000 20 H 2.194863 2.329235 2.922869 1.105646 0.000000 21 H 2.190929 2.922724 2.321372 1.103357 1.770781 22 H 3.503118 4.193967 4.182534 2.199239 2.523531 23 H 2.199260 2.523505 2.512469 3.502992 4.193666 21 22 23 21 H 0.000000 22 H 2.512243 0.000000 23 H 4.182634 4.817012 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): 1.9944816 1.1819010 1.0790702 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 389.0009966180 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000897 0.000003 0.000423 Rot= 1.000000 0.000000 -0.000088 0.000001 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) = -0.113521312826 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=6.37D-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=2.42D-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 0.000551376 -0.000011988 0.000399822 2 6 -0.000361466 0.000029897 -0.000724576 3 6 -0.000354955 -0.000014564 -0.000711813 4 1 0.000126954 -0.000000974 0.000017390 5 1 -0.000043885 -0.000000365 -0.000053302 6 1 -0.000043138 0.000003079 -0.000052025 7 1 0.000026996 -0.000001215 0.000107172 8 8 0.000009009 0.000049826 -0.000137719 9 8 0.000020814 -0.000069672 -0.000140072 10 6 -0.000082925 -0.000087871 0.001141236 11 6 -0.000767057 -0.000186953 -0.000376784 12 6 -0.000746561 0.000195600 -0.000373055 13 6 -0.000065099 0.000071002 0.001153249 14 1 -0.000024743 0.000077356 0.000306049 15 1 -0.000023324 -0.000082888 0.000309317 16 6 0.000689383 -0.000085417 -0.000249191 17 1 0.000238702 0.000022742 0.000057811 18 1 0.000057491 0.000045983 -0.000204024 19 6 0.000697808 0.000108681 -0.000244497 20 1 0.000237949 -0.000019694 0.000058009 21 1 0.000059415 -0.000043447 -0.000202014 22 1 -0.000099796 0.000001930 -0.000041010 23 1 -0.000102948 -0.000001049 -0.000039973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153249 RMS 0.000330548 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 = 0.000000094 at pt 20 Maximum DWI gradient std dev = 0.038187359 at pt 37 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25375 NET REACTION COORDINATE UP TO THIS POINT = 4.62482 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283313 -0.001793 0.374407 2 6 0 -0.406767 -0.777045 -0.820722 3 6 0 -0.407576 0.779885 -0.817646 4 1 0 -2.131316 -0.003465 1.463204 5 1 0 -0.461775 -1.226776 -1.830655 6 1 0 -0.462427 1.233562 -1.825830 7 1 0 -3.332111 -0.001957 0.042397 8 8 0 -1.653051 1.159516 -0.194309 9 8 0 -1.651443 -1.160427 -0.198009 10 6 0 2.034778 -0.668248 -0.672293 11 6 0 0.818418 -1.301972 -0.022241 12 6 0 0.816638 1.302879 -0.016405 13 6 0 2.033914 0.673770 -0.669209 14 1 0 2.808482 -1.304138 -1.072043 15 1 0 2.806790 1.312504 -1.066022 16 6 0 0.741819 -0.774911 1.434059 17 1 0 -0.170243 -1.170517 1.916328 18 1 0 1.597428 -1.163125 2.012905 19 6 0 0.740567 0.769128 1.437492 20 1 0 -0.172209 1.161106 1.921359 21 1 0 1.595433 1.156128 2.018253 22 1 0 0.841271 2.409701 -0.025383 23 1 0 0.844595 -2.408707 -0.036257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356008 0.000000 3 C 2.355929 1.556934 0.000000 4 H 1.099357 2.964594 2.964321 0.000000 5 H 3.111412 1.106910 2.248514 3.890163 0.000000 6 H 3.111715 2.248529 1.106917 3.890138 2.460343 7 H 1.100095 3.146962 3.147039 1.860270 3.639689 8 O 1.438508 2.386606 1.443564 2.080532 3.129083 9 O 1.438524 1.443597 2.386623 2.080497 2.021200 10 C 4.492844 2.448471 2.843116 4.728491 2.808297 11 C 3.386521 1.553769 2.543592 3.548746 2.216960 12 C 3.385941 2.543567 1.553773 3.547705 3.365264 13 C 4.492657 2.843369 2.448299 4.728105 3.345071 14 H 5.451119 3.267845 3.840690 5.702704 3.357984 15 H 5.450812 3.841007 3.267648 5.702074 4.209053 16 C 3.297271 2.530473 2.967941 2.975043 3.508730 17 H 2.865048 2.775285 3.366750 2.326615 3.758728 18 H 4.369613 3.492177 3.975846 3.943414 4.360886 19 C 3.296713 2.967585 2.530612 2.974101 4.013732 20 H 2.863941 3.366075 2.775406 2.324701 4.456843 21 H 4.368945 3.975644 3.492267 3.942258 4.972368 22 H 3.967135 3.513619 2.200818 4.107985 4.263908 23 H 3.968084 2.200821 3.513634 4.109699 2.514643 6 7 8 9 10 6 H 0.000000 7 H 3.640311 0.000000 8 O 2.021121 2.055308 0.000000 9 O 3.129656 2.055356 2.319946 0.000000 10 C 3.344183 5.455109 4.143582 3.749055 0.000000 11 C 3.364882 4.349840 3.492376 2.480150 1.517797 12 C 2.216942 4.349503 2.480236 3.491745 2.408193 13 C 2.807643 5.455017 3.749025 4.143449 1.342022 14 H 4.207964 6.375306 5.171584 4.547034 1.078320 15 H 3.357279 6.375147 4.546809 5.171526 2.162036 16 C 4.013857 4.373910 3.482670 2.922323 2.473831 17 H 4.457433 3.856754 3.475998 2.581564 3.437347 18 H 4.972223 5.434296 4.564216 3.929798 2.765225 19 C 3.508870 4.373508 2.923113 3.481345 2.862206 20 H 3.759109 3.855930 2.582431 3.474100 3.865794 21 H 4.360936 5.433771 3.930407 4.562944 3.280307 22 H 2.514865 4.820561 2.795200 4.357665 3.364034 23 H 4.263450 4.821152 4.358375 2.795457 2.202334 11 12 13 14 15 11 C 0.000000 12 C 2.604858 0.000000 13 C 2.408227 1.517792 0.000000 14 H 2.249988 3.446498 2.162025 0.000000 15 H 3.446533 2.249998 1.078322 2.616650 0.000000 16 C 1.550636 2.535084 2.862154 3.291159 3.856398 17 H 2.180087 3.290452 3.865839 4.221495 4.891066 18 H 2.183564 3.287690 3.280006 3.317143 4.131717 19 C 2.535022 1.550643 2.473869 3.856484 3.291218 20 H 3.290240 2.180103 3.437371 4.891053 4.221587 21 H 3.287800 2.183550 2.765392 4.132109 3.317317 22 H 3.711745 1.107133 2.202355 4.331053 2.479927 23 H 1.107133 3.711745 3.364042 2.479874 4.331055 16 17 18 19 20 16 C 0.000000 17 H 1.104964 0.000000 18 H 1.103558 1.770323 0.000000 19 C 1.544043 2.195696 2.190642 0.000000 20 H 2.195693 2.331629 2.922678 1.104959 0.000000 21 H 2.190628 2.922547 2.319260 1.103562 1.770303 22 H 3.504513 4.196589 4.182282 2.200369 2.525061 23 H 2.200383 2.524995 2.513423 3.504482 4.196394 21 22 23 21 H 0.000000 22 H 2.513295 0.000000 23 H 4.182442 4.818422 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): 1.9962441 1.1828632 1.0793951 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 389.0484135641 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000872 0.000003 0.000796 Rot= 1.000000 0.000001 -0.000175 0.000001 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) = -0.113643931223 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=2.48D-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=4.80D-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 0.000292204 -0.000004266 0.000327338 2 6 -0.000020462 0.000000279 -0.000071764 3 6 -0.000021512 0.000002020 -0.000069169 4 1 0.000072018 -0.000000418 -0.000160138 5 1 0.000002136 0.000000204 -0.000005774 6 1 0.000001433 0.000000180 -0.000005369 7 1 0.000179979 -0.000000504 0.000131397 8 8 -0.000186621 -0.000141601 -0.000151824 9 8 -0.000189534 0.000139534 -0.000164303 10 6 0.000038052 -0.000037244 0.000079419 11 6 -0.000011672 0.000010748 -0.000024751 12 6 -0.000008742 -0.000008887 -0.000027676 13 6 0.000039569 0.000034454 0.000077378 14 1 -0.000053096 0.000034817 0.000052030 15 1 -0.000054070 -0.000036674 0.000052262 16 6 -0.000042232 -0.000015629 0.000011045 17 1 0.000029118 0.000007276 -0.000010581 18 1 -0.000028971 0.000008795 -0.000017993 19 6 -0.000038156 0.000021789 0.000009963 20 1 0.000030067 -0.000006369 -0.000010847 21 1 -0.000028693 -0.000008774 -0.000018625 22 1 -0.000000104 -0.000007591 -0.000001344 23 1 -0.000000714 0.000007860 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327338 RMS 0.000083970 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 = 0.000000226 at pt 16 Maximum DWI gradient std dev = 0.133548880 at pt 54 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.22645 NET REACTION COORDINATE UP TO THIS POINT = 4.85127 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267632 -0.002028 0.391285 2 6 0 -0.406697 -0.777251 -0.824003 3 6 0 -0.407575 0.780193 -0.820792 4 1 0 -2.077739 -0.004005 1.474492 5 1 0 -0.459479 -1.227402 -1.833777 6 1 0 -0.460647 1.234452 -1.828712 7 1 0 -3.327232 -0.002101 0.095501 8 8 0 -1.656548 1.157445 -0.202538 9 8 0 -1.655103 -1.158465 -0.207003 10 6 0 2.034745 -0.668365 -0.668782 11 6 0 0.816455 -1.301872 -0.022220 12 6 0 0.814839 1.302865 -0.016610 13 6 0 2.033930 0.673672 -0.665865 14 1 0 2.809591 -1.304344 -1.065782 15 1 0 2.808000 1.312316 -1.060088 16 6 0 0.738396 -0.774766 1.434045 17 1 0 -0.172944 -1.171124 1.916644 18 1 0 1.594059 -1.162638 2.013121 19 6 0 0.737380 0.769371 1.437363 20 1 0 -0.174501 1.162449 1.921618 21 1 0 1.592501 1.155868 2.018158 22 1 0 0.839515 2.409689 -0.025673 23 1 0 0.842516 -2.408615 -0.036078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353927 0.000000 3 C 2.353893 1.557448 0.000000 4 H 1.099727 2.945058 2.944952 0.000000 5 H 3.117990 1.106827 2.249283 3.880736 0.000000 6 H 3.118086 2.249288 1.106829 3.880711 2.461859 7 H 1.100110 3.158460 3.158477 1.860874 3.667081 8 O 1.438897 2.385664 1.443777 2.082978 3.127525 9 O 1.438919 1.443791 2.385679 2.082984 2.020066 10 C 4.480870 2.448794 2.843652 4.684818 2.809073 11 C 3.372265 1.553765 2.543809 3.507273 2.217046 12 C 3.372054 2.543800 1.553766 3.506893 3.365745 13 C 4.480800 2.843738 2.448734 4.684677 3.345922 14 H 5.440336 3.268148 3.841285 5.659493 3.358951 15 H 5.440222 3.841393 3.268078 5.659261 4.210128 16 C 3.274245 2.531804 2.969081 2.919987 3.509765 17 H 2.842749 2.778655 3.369903 2.277259 3.761772 18 H 4.346266 3.492968 3.976456 3.887757 4.361175 19 C 3.274054 2.968961 2.531858 2.919655 4.014964 20 H 2.842379 3.369686 2.778715 2.276588 4.460448 21 H 4.346040 3.976383 3.493004 3.887357 4.972726 22 H 3.955325 3.513824 2.200614 4.072688 4.264394 23 H 3.955669 2.200616 3.513830 4.073310 2.514394 6 7 8 9 10 6 H 0.000000 7 H 3.667283 0.000000 8 O 2.020038 2.055373 0.000000 9 O 3.127734 2.055408 2.315915 0.000000 10 C 3.345614 5.456999 4.144467 3.750789 0.000000 11 C 3.365612 4.344353 3.492349 2.482602 1.517763 12 C 2.217038 4.344221 2.482633 3.492135 2.408163 13 C 2.808844 5.456960 3.750778 4.144424 1.342040 14 H 4.209751 6.380048 5.172233 4.548876 1.078176 15 H 3.358705 6.379980 4.548798 5.172214 2.161976 16 C 4.015003 4.349488 3.485341 2.927303 2.472595 17 H 4.460634 3.825273 3.480552 2.589755 3.436726 18 H 4.972679 5.407700 4.567097 3.935229 2.762447 19 C 3.509817 4.349349 2.927587 3.484892 2.861134 20 H 3.761920 3.824996 2.590082 3.479921 3.865594 21 H 4.361193 5.407521 3.935456 4.566664 3.277660 22 H 2.514469 4.815932 2.798165 4.357491 3.364012 23 H 4.264236 4.816163 4.357730 2.798248 2.202316 11 12 13 14 15 11 C 0.000000 12 C 2.604744 0.000000 13 C 2.408173 1.517762 0.000000 14 H 2.249804 3.446351 2.161974 0.000000 15 H 3.446360 2.249806 1.078175 2.616667 0.000000 16 C 1.550692 2.535113 2.861119 3.289291 3.854851 17 H 2.180642 3.291475 3.865607 4.219967 4.890238 18 H 2.183271 3.287202 3.277573 3.313192 4.128397 19 C 2.535091 1.550694 2.472603 3.854878 3.289303 20 H 3.291410 2.180650 3.436734 4.890238 4.219993 21 H 3.287230 2.183265 2.762490 4.128515 3.313233 22 H 3.711634 1.107136 2.202323 4.330943 2.479752 23 H 1.107136 3.711634 3.364014 2.479735 4.330941 16 17 18 19 20 16 C 0.000000 17 H 1.104781 0.000000 18 H 1.103600 1.769656 0.000000 19 C 1.544141 2.196343 2.190446 0.000000 20 H 2.196340 2.333578 2.922705 1.104781 0.000000 21 H 2.190441 2.922669 2.318513 1.103601 1.769650 22 H 3.504534 4.197605 4.181810 2.200352 2.525031 23 H 2.200356 2.525008 2.513263 3.504522 4.197546 21 22 23 21 H 0.000000 22 H 2.513224 0.000000 23 H 4.181854 4.818316 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): 1.9948092 1.1846080 1.0818947 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 389.1565525969 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000551 0.000002 0.000831 Rot= 1.000000 0.000004 -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) = -0.113670828936 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=5.99D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.21D-06 Max=9.56D-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=2.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.77D-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 0.000014751 -0.000006360 -0.000009316 2 6 -0.000029745 -0.000008687 -0.000015466 3 6 -0.000028584 0.000007527 -0.000014512 4 1 -0.000031467 -0.000000559 -0.000362252 5 1 0.000003832 0.000003873 0.000000054 6 1 0.000003444 -0.000003503 -0.000000241 7 1 0.000367368 -0.000001007 0.000089486 8 8 -0.000133080 -0.000209227 0.000142680 9 8 -0.000136656 0.000216143 0.000142131 10 6 -0.000001347 -0.000001809 0.000011421 11 6 -0.000008447 0.000000336 -0.000001552 12 6 -0.000007133 0.000000117 -0.000002426 13 6 -0.000001049 0.000000692 0.000010562 14 1 -0.000002191 0.000001214 0.000002751 15 1 -0.000002013 -0.000001266 0.000002529 16 6 0.000002831 -0.000002510 0.000000582 17 1 -0.000006184 -0.000000058 0.000001795 18 1 -0.000000955 0.000000296 0.000000103 19 6 0.000003275 0.000004604 0.000000165 20 1 -0.000005634 0.000000322 0.000001509 21 1 -0.000000848 -0.000000205 -0.000000015 22 1 0.000000021 -0.000000522 -0.000000072 23 1 -0.000000188 0.000000591 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367368 RMS 0.000080383 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 = 0.000000659 at pt 35 Maximum DWI gradient std dev = 0.531700031 at pt 361 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25624 NET REACTION COORDINATE UP TO THIS POINT = 5.10751 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000243 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343273 -0.001348 0.378487 2 6 0 -0.622053 -0.691676 -0.987906 3 6 0 -0.622353 0.694842 -0.985367 4 1 0 -2.201028 -0.002855 1.466730 5 1 0 -0.331268 -1.420618 -1.720080 6 1 0 -0.332659 1.426120 -1.715765 7 1 0 -3.384785 -0.001381 0.030354 8 8 0 -1.678468 1.165219 -0.176790 9 8 0 -1.677202 -1.165564 -0.180347 10 6 0 2.041856 -0.705911 -0.681858 11 6 0 1.132354 -1.358552 0.124255 12 6 0 1.128618 1.358606 0.129894 13 6 0 2.040148 0.711766 -0.678810 14 1 0 2.631395 -1.240334 -1.420143 15 1 0 2.628456 1.250857 -1.414646 16 6 0 0.722788 -0.773703 1.451345 17 1 0 -0.268747 -1.165915 1.753352 18 1 0 1.439334 -1.145792 2.214244 19 6 0 0.721151 0.767003 1.454714 20 1 0 -0.270935 1.155686 1.759397 21 1 0 1.437567 1.137266 2.218639 22 1 0 0.952041 2.429684 0.034331 23 1 0 0.957962 -2.429481 0.023642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303515 0.000000 3 C 2.303550 1.386521 0.000000 4 H 1.097501 2.998812 2.998629 0.000000 5 H 3.235193 1.073308 2.258252 3.957500 0.000000 6 H 3.235139 2.258006 1.073392 3.957404 2.846741 7 H 1.098155 3.024244 3.024475 1.861305 3.795026 8 O 1.452988 2.285166 1.410826 2.082936 3.298976 9 O 1.453046 1.410695 2.285142 2.083062 2.060914 10 C 4.566191 2.681470 3.025267 4.807575 2.687086 11 C 3.739868 2.181644 2.920049 3.840779 2.355337 12 C 3.737017 2.918559 2.179516 3.837610 3.643865 13 C 4.565170 3.025310 2.680144 4.806412 3.354834 14 H 5.432999 3.327579 3.810619 5.763480 2.983260 15 H 5.431521 3.810689 3.325837 5.761773 3.998754 16 C 3.338905 2.786624 3.146998 3.023763 3.404038 17 H 2.747750 2.804322 3.329871 2.273449 3.483319 18 H 4.357507 3.835270 4.228002 3.888099 4.323131 19 C 3.337562 3.146162 2.786433 3.021912 3.996572 20 H 2.745947 3.329220 2.805281 2.270051 4.329866 21 H 4.356300 4.227173 3.834666 3.886465 5.018471 22 H 4.109435 3.642202 2.555030 4.232122 4.421500 23 H 4.113380 2.557272 3.643747 4.236771 2.391754 6 7 8 9 10 6 H 0.000000 7 H 3.795019 0.000000 8 O 2.060999 2.077349 0.000000 9 O 3.298807 2.077391 2.330785 0.000000 10 C 3.354525 5.518337 4.194882 3.780766 0.000000 11 C 3.645043 4.717549 3.789560 2.832602 1.379476 12 C 2.355067 4.714900 2.830404 3.786860 2.398995 13 C 2.686222 5.517371 3.779649 4.194225 1.417681 14 H 3.997872 6.311369 5.089944 4.484050 1.085463 15 H 2.981542 6.309928 4.482100 5.089329 2.170257 16 C 3.997971 4.414505 3.489452 2.928469 2.509002 17 H 4.330993 3.746272 3.338704 2.392267 3.388324 18 H 5.019926 5.417672 4.558344 3.930300 2.990641 19 C 3.405420 4.413380 2.928917 3.487168 2.911816 20 H 3.486215 3.744924 2.393754 3.335925 3.843731 21 H 4.323964 5.416658 3.930462 4.556308 3.489319 22 H 2.391742 4.971736 2.926265 4.459239 3.395965 23 H 4.422318 4.975456 4.462376 2.929708 2.154821 11 12 13 14 15 11 C 0.000000 12 C 2.717167 0.000000 13 C 2.399005 1.379598 0.000000 14 H 2.155521 3.378675 2.170217 0.000000 15 H 3.378691 2.155626 1.085440 2.491198 0.000000 16 C 1.506971 2.541196 2.911978 3.479364 3.993033 17 H 2.157347 3.310809 3.843448 4.299702 4.926538 18 H 2.123100 3.273083 3.490166 3.826058 4.508523 19 C 2.541101 1.507041 2.508930 3.992898 3.479246 20 H 3.311239 2.157592 3.388661 4.926856 4.300008 21 H 3.272416 2.123040 2.989877 4.507654 3.825163 22 H 3.793591 1.089733 2.154945 4.290076 2.509887 23 H 1.089689 3.793418 3.395879 2.509774 4.290001 16 17 18 19 20 16 C 0.000000 17 H 1.108233 0.000000 18 H 1.110811 1.769284 0.000000 19 C 1.540710 2.192089 2.179783 0.000000 20 H 2.192013 2.321610 2.903224 1.108216 0.000000 21 H 2.179782 2.903901 2.283063 1.110823 1.769243 22 H 3.510295 4.168176 4.215863 2.198933 2.468723 23 H 2.198919 2.468463 2.584243 3.510207 4.168508 21 22 23 21 H 0.000000 22 H 2.584043 0.000000 23 H 4.215414 4.859180 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): 1.8964172 1.0945976 1.0203966 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 383.2030250698 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= -0.006339 -0.000015 -0.004130 Rot= 1.000000 -0.000004 0.000287 -0.000007 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) = -0.643897135598E-02 A.U. after 19 cycles NFock= 18 Conv=0.26D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-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=2.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.70D-04 Max=8.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.63D-05 Max=4.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.46D-06 Max=8.72D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.61D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.83D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=9.18D-08 Max=1.31D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.53D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.29D-09 Max=1.73D-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 -0.000788212 -0.000001536 0.000486497 2 6 -0.009005554 0.002920797 -0.007062688 3 6 -0.009036008 -0.002910123 -0.007108561 4 1 -0.000019120 -0.000011203 0.000014209 5 1 0.000733385 -0.000107778 0.000959355 6 1 0.000716297 0.000107914 0.000966429 7 1 -0.000051606 -0.000000830 0.000036907 8 8 -0.000364404 0.000281958 0.000607418 9 8 -0.000389016 -0.000285312 0.000617267 10 6 -0.000583219 -0.002836065 0.001072898 11 6 0.010258108 -0.003146435 0.005005914 12 6 0.010304925 0.003145939 0.005027472 13 6 -0.000606503 0.002842945 0.001110184 14 1 -0.000438961 0.000170945 -0.000415735 15 1 -0.000437151 -0.000170256 -0.000415880 16 6 -0.000097782 0.000032380 -0.000519430 17 1 -0.000038950 -0.000026450 -0.000260244 18 1 -0.000166507 0.000072281 0.000178203 19 6 -0.000097866 -0.000034856 -0.000508082 20 1 -0.000029571 0.000038449 -0.000276196 21 1 -0.000166678 -0.000075986 0.000179744 22 1 0.000151705 0.000055634 0.000150691 23 1 0.000152689 -0.000062412 0.000153630 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304925 RMS 0.002918293 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 = 0.000018762 at pt 20 Maximum DWI gradient std dev = 0.026700546 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.25761 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344513 -0.001356 0.379221 2 6 0 -0.636248 -0.686373 -0.998737 3 6 0 -0.636603 0.689552 -0.996267 4 1 0 -2.201498 -0.002971 1.467256 5 1 0 -0.317141 -1.426221 -1.706540 6 1 0 -0.318703 1.431774 -1.702206 7 1 0 -3.385957 -0.001378 0.031079 8 8 0 -1.679048 1.165580 -0.176050 9 8 0 -1.677799 -1.165935 -0.179613 10 6 0 2.040714 -0.710557 -0.679924 11 6 0 1.148709 -1.363215 0.131781 12 6 0 1.145042 1.363279 0.137469 13 6 0 2.038994 0.716405 -0.676841 14 1 0 2.623984 -1.237765 -1.428268 15 1 0 2.621067 1.248303 -1.422772 16 6 0 0.722727 -0.773651 1.450675 17 1 0 -0.269672 -1.166258 1.748334 18 1 0 1.435987 -1.144509 2.218163 19 6 0 0.721106 0.766956 1.454047 20 1 0 -0.271830 1.156186 1.754227 21 1 0 1.434215 1.135926 2.222599 22 1 0 0.955680 2.431670 0.037550 23 1 0 0.961626 -2.431503 0.026900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299171 0.000000 3 C 2.299191 1.375927 0.000000 4 H 1.097395 2.999695 2.999572 0.000000 5 H 3.238962 1.072468 2.254559 3.955935 0.000000 6 H 3.238843 2.254385 1.072522 3.955869 2.857998 7 H 1.098093 3.015069 3.015257 1.861599 3.803567 8 O 1.453586 2.279030 1.409273 2.083008 3.303728 9 O 1.453633 1.409175 2.279001 2.083009 2.061709 10 C 4.566724 2.695988 3.037828 4.807018 2.669381 11 C 3.757458 2.218617 2.945112 3.854562 2.352044 12 C 3.754686 2.943643 2.216646 3.851532 3.649610 13 C 4.565696 3.037816 2.694730 4.805874 3.347013 14 H 5.429704 3.334313 3.812165 5.761428 2.960265 15 H 5.428242 3.812201 3.332645 5.759782 3.983299 16 C 3.339523 2.802508 3.158522 3.024122 3.387503 17 H 2.745256 2.812662 3.333392 2.272486 3.464965 18 H 4.356682 3.853893 4.241694 3.885649 4.307680 19 C 3.338199 3.157645 2.802392 3.022346 3.984631 20 H 2.743458 3.332662 2.813543 2.269276 4.318308 21 H 4.355484 4.240825 3.853393 3.884075 5.006992 22 H 4.114320 3.651071 2.576649 4.235482 4.421001 23 H 4.118288 2.578877 3.652695 4.240017 2.377109 6 7 8 9 10 6 H 0.000000 7 H 3.803452 0.000000 8 O 2.061686 2.078036 0.000000 9 O 3.303563 2.078073 2.331519 0.000000 10 C 3.346863 5.518806 4.196475 3.779553 0.000000 11 C 3.650859 4.735814 3.806018 2.850445 1.371313 12 C 2.351945 4.733239 2.848308 3.803406 2.402323 13 C 2.668682 5.517830 3.778410 4.195830 1.426967 14 H 3.982574 6.306959 5.085293 4.479915 1.085436 15 H 2.958715 6.305531 4.477962 5.084707 2.173882 16 C 3.986118 4.415081 3.489323 2.928182 2.506097 17 H 4.319537 3.743947 3.335725 2.387425 3.382600 18 H 5.008539 5.416754 4.557653 3.930070 2.992143 19 C 3.388970 4.413971 2.928626 3.487070 2.911742 20 H 3.467719 3.742590 2.388790 3.332977 3.841573 21 H 4.308636 5.415743 3.930242 4.555636 3.493133 22 H 2.377099 4.976904 2.930938 4.463759 3.400832 23 H 4.421985 4.980662 4.466917 2.934428 2.150741 11 12 13 14 15 11 C 0.000000 12 C 2.726503 0.000000 13 C 2.402352 1.371384 0.000000 14 H 2.150797 3.377015 2.173854 0.000000 15 H 3.377055 2.150865 1.085420 2.486076 0.000000 16 C 1.506163 2.543487 2.911897 3.481162 3.993580 17 H 2.159592 3.315849 3.841332 4.297575 4.923656 18 H 2.117392 3.271534 3.493947 3.836208 4.515127 19 C 2.543396 1.506220 2.506006 3.993443 3.481039 20 H 3.316270 2.159704 3.382810 4.923923 4.297751 21 H 3.270893 2.117329 2.991406 4.514287 3.835359 22 H 3.800960 1.089634 2.150827 4.289128 2.511257 23 H 1.089605 3.800820 3.400779 2.511167 4.289086 16 17 18 19 20 16 C 0.000000 17 H 1.107970 0.000000 18 H 1.111446 1.769317 0.000000 19 C 1.540612 2.192159 2.179134 0.000000 20 H 2.192158 2.322452 2.902597 1.107939 0.000000 21 H 2.179120 2.903137 2.280439 1.111457 1.769286 22 H 3.510737 4.168136 4.216020 2.198354 2.465892 23 H 2.198336 2.465821 2.585151 3.510660 4.168522 21 22 23 21 H 0.000000 22 H 2.585032 0.000000 23 H 4.215564 4.863188 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): 1.8912805 1.0906758 1.0170428 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 382.9630430163 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000120 0.000000 0.000185 Rot= 1.000000 0.000000 0.000010 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) = -0.888381839127E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=7.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.48D-04 Max=2.10D-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=8.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.70D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.48D-07 Max=3.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=7.92D-08 Max=1.02D-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=1.37D-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 -0.001355631 -0.000008165 0.000805566 2 6 -0.014156574 0.004028462 -0.011207881 3 6 -0.014202157 -0.004013761 -0.011266763 4 1 -0.000057222 -0.000001585 0.000048940 5 1 0.001039754 -0.000273738 0.001233881 6 1 0.001037323 0.000273770 0.001232392 7 1 -0.000101125 0.000000318 0.000061144 8 8 -0.000948980 0.000479542 0.001047110 9 8 -0.000962352 -0.000490545 0.001038682 10 6 -0.000605966 -0.003798990 0.001492876 11 6 0.015941493 -0.005024046 0.008009921 12 6 0.015986057 0.005033812 0.008064794 13 6 -0.000609788 0.003789103 0.001512161 14 1 -0.000635124 0.000238834 -0.000657513 15 1 -0.000634401 -0.000237935 -0.000659081 16 6 0.000124361 0.000019675 -0.000603562 17 1 -0.000074297 -0.000037338 -0.000497551 18 1 -0.000333101 0.000125304 0.000382462 19 6 0.000133429 -0.000013371 -0.000599586 20 1 -0.000074234 0.000041310 -0.000500044 21 1 -0.000333647 -0.000128563 0.000384931 22 1 0.000409674 0.000189367 0.000337858 23 1 0.000412508 -0.000191459 0.000339264 ------------------------------------------------------------------- Cartesian Forces: Max 0.015986057 RMS 0.004547791 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 = 0.000016935 at pt 45 Maximum DWI gradient std dev = 0.018598298 at pt 24 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25757 NET REACTION COORDINATE UP TO THIS POINT = 0.51518 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345938 -0.001364 0.380046 2 6 0 -0.650617 -0.682262 -1.010052 3 6 0 -0.651016 0.685455 -1.007641 4 1 0 -2.202281 -0.002982 1.467902 5 1 0 -0.304943 -1.431156 -1.694359 6 1 0 -0.306526 1.436707 -1.690031 7 1 0 -3.387314 -0.001376 0.031845 8 8 0 -1.679918 1.165955 -0.175230 9 8 0 -1.678680 -1.166318 -0.178798 10 6 0 2.040154 -0.714300 -0.678418 11 6 0 1.164866 -1.368245 0.139852 12 6 0 1.161241 1.368319 0.145594 13 6 0 2.038429 0.720139 -0.675316 14 1 0 2.616816 -1.235216 -1.436283 15 1 0 2.613905 1.245764 -1.430809 16 6 0 0.722995 -0.773648 1.450184 17 1 0 -0.270807 -1.166591 1.742024 18 1 0 1.431620 -1.142989 2.223475 19 6 0 0.721381 0.766959 1.453561 20 1 0 -0.272968 1.156560 1.747898 21 1 0 1.429843 1.134364 2.227941 22 1 0 0.961797 2.434449 0.042223 23 1 0 0.967777 -2.434303 0.031585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295671 0.000000 3 C 2.295682 1.367719 0.000000 4 H 1.097301 3.001556 3.001447 0.000000 5 H 3.242395 1.071733 2.251976 3.954677 0.000000 6 H 3.242294 2.251843 1.071778 3.954634 2.867867 7 H 1.098047 3.006437 3.006592 1.861871 3.811177 8 O 1.454149 2.274268 1.407987 2.083065 3.308066 9 O 1.454187 1.407908 2.274234 2.083058 2.062576 10 C 4.567978 2.711320 3.051245 4.807382 2.654335 11 C 3.775156 2.255843 2.971843 3.868506 2.351303 12 C 3.772441 2.970392 2.254003 3.865521 3.656800 13 C 4.566950 3.051187 2.710121 4.806236 3.340346 14 H 5.426820 3.341190 3.814635 5.759895 2.939672 15 H 5.425364 3.814633 3.339570 5.758259 3.969262 16 C 3.340654 2.819206 3.171402 3.025142 3.373000 17 H 2.742062 2.820062 3.336958 2.271502 3.446721 18 H 4.355626 3.873458 4.256840 3.882749 4.295127 19 C 3.339342 3.170491 2.819155 3.023379 3.974224 20 H 2.740257 3.336190 2.820966 2.268300 4.306557 21 H 4.354436 4.255942 3.873046 3.881178 4.997581 22 H 4.121701 3.663474 2.600453 4.240875 4.423036 23 H 4.125690 2.602663 3.665156 4.245420 2.367488 6 7 8 9 10 6 H 0.000000 7 H 3.811062 0.000000 8 O 2.062556 2.078639 0.000000 9 O 3.307925 2.078676 2.332276 0.000000 10 C 3.340223 5.519977 4.198511 3.779373 0.000000 11 C 3.658035 4.754191 3.822858 2.868460 1.365042 12 C 2.351284 4.751669 2.866368 3.820310 2.405989 13 C 2.653663 5.518999 3.778220 4.197874 1.434443 14 H 3.968562 6.302963 5.081122 4.476304 1.085473 15 H 2.938124 6.301536 4.474346 5.080547 2.176496 16 C 3.975743 4.416189 3.489702 2.928449 2.503873 17 H 4.307834 3.740996 3.332000 2.381525 3.376929 18 H 4.999151 5.415593 4.557047 3.930066 2.995843 19 C 3.374511 4.415087 2.928890 3.487470 2.911808 20 H 3.449487 3.739626 2.382859 3.329255 3.838966 21 H 4.296148 5.414586 3.930247 4.555046 3.498137 22 H 2.367454 4.984789 2.938541 4.470625 3.405407 23 H 4.424084 4.988582 4.473803 2.942070 2.147675 11 12 13 14 15 11 C 0.000000 12 C 2.736573 0.000000 13 C 2.406025 1.365097 0.000000 14 H 2.147105 3.376304 2.176468 0.000000 15 H 3.376349 2.147160 1.085460 2.480988 0.000000 16 C 1.505246 2.545985 2.911961 3.483001 3.994207 17 H 2.160735 3.320410 3.838731 4.294731 4.920151 18 H 2.112672 3.270682 3.498921 3.847990 4.523022 19 C 2.545901 1.505287 2.503782 3.994068 3.482886 20 H 3.320816 2.160828 3.377127 4.920412 4.294901 21 H 3.270074 2.112593 2.995140 4.522207 3.847189 22 H 3.809363 1.089539 2.147756 4.288532 2.512420 23 H 1.089516 3.809246 3.405364 2.512325 4.288499 16 17 18 19 20 16 C 0.000000 17 H 1.107798 0.000000 18 H 1.111998 1.769353 0.000000 19 C 1.540612 2.192320 2.178327 0.000000 20 H 2.192323 2.323159 2.901675 1.107770 0.000000 21 H 2.178314 2.902193 2.277358 1.112011 1.769322 22 H 3.511590 4.168468 4.216237 2.197771 2.463122 23 H 2.197752 2.463084 2.585928 3.511525 4.168869 21 22 23 21 H 0.000000 22 H 2.585855 0.000000 23 H 4.215788 4.868766 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): 1.8853841 1.0862792 1.0133349 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 382.6731737439 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000106 0.000000 0.000194 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) = -0.120628095823E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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=1.89D-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=1.40D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=2.84D-07 Max=3.46D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=6.50D-08 Max=8.81D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.07D-08 Max=8.67D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.47D-09 Max=1.01D-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 -0.001781208 -0.000009047 0.001020777 2 6 -0.016613355 0.003589858 -0.013466792 3 6 -0.016664797 -0.003570848 -0.013532139 4 1 -0.000088208 -0.000000844 0.000065040 5 1 0.000993168 -0.000300594 0.001201634 6 1 0.000991805 0.000299507 0.001201067 7 1 -0.000140296 0.000000027 0.000079673 8 8 -0.001592702 0.000565950 0.001306329 9 8 -0.001607616 -0.000578658 0.001299186 10 6 -0.000175181 -0.003606019 0.001362766 11 6 0.018402537 -0.006093169 0.009750595 12 6 0.018450723 0.006102672 0.009814424 13 6 -0.000178640 0.003597370 0.001381027 14 1 -0.000694984 0.000259921 -0.000745219 15 1 -0.000694600 -0.000259101 -0.000747337 16 6 0.000544037 -0.000041224 -0.000439356 17 1 -0.000108760 -0.000027812 -0.000684256 18 1 -0.000487416 0.000166276 0.000580439 19 6 0.000552632 0.000047102 -0.000431377 20 1 -0.000109017 0.000031814 -0.000685899 21 1 -0.000487924 -0.000170961 0.000583321 22 1 0.000743391 0.000311310 0.000542721 23 1 0.000746411 -0.000313527 0.000543376 ------------------------------------------------------------------- Cartesian Forces: Max 0.018450723 RMS 0.005308153 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 = 0.000011129 at pt 45 Maximum DWI gradient std dev = 0.010315946 at pt 47 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25759 NET REACTION COORDINATE UP TO THIS POINT = 0.77276 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347552 -0.001372 0.380948 2 6 0 -0.665057 -0.679222 -1.021746 3 6 0 -0.665499 0.682432 -1.019391 4 1 0 -2.203280 -0.002988 1.468623 5 1 0 -0.295347 -1.435298 -1.684196 6 1 0 -0.296940 1.440842 -1.679870 7 1 0 -3.388895 -0.001377 0.032727 8 8 0 -1.681111 1.166321 -0.174369 9 8 0 -1.679882 -1.166692 -0.177941 10 6 0 2.040091 -0.717255 -0.677281 11 6 0 1.180818 -1.373482 0.148314 12 6 0 1.177234 1.373564 0.154111 13 6 0 2.038363 0.723086 -0.674164 14 1 0 2.610065 -1.232780 -1.443961 15 1 0 2.607157 1.243337 -1.438509 16 6 0 0.723626 -0.773700 1.449930 17 1 0 -0.272140 -1.166772 1.734568 18 1 0 1.426217 -1.141300 2.230176 19 6 0 0.722019 0.767015 1.453315 20 1 0 -0.274305 1.156781 1.740428 21 1 0 1.424436 1.132623 2.234674 22 1 0 0.970803 2.438040 0.048511 23 1 0 0.976812 -2.437915 0.037875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292993 0.000000 3 C 2.292997 1.361657 0.000000 4 H 1.097203 3.004223 3.004127 0.000000 5 H 3.245382 1.071063 2.250280 3.953730 0.000000 6 H 3.245297 2.250180 1.071099 3.953705 2.876144 7 H 1.098023 2.998447 2.998572 1.862118 3.817590 8 O 1.454656 2.270780 1.407010 2.083114 3.311848 9 O 1.454686 1.406948 2.270743 2.083105 2.063465 10 C 4.569874 2.727256 3.065352 4.808459 2.642675 11 C 3.792914 2.293096 2.999868 3.882471 2.353928 12 C 3.790253 2.998434 2.291383 3.879525 3.665730 13 C 4.568846 3.065251 2.726116 4.807313 3.335415 14 H 5.424446 3.348300 3.818065 5.758803 2.922352 15 H 5.422993 3.818024 3.346722 5.757173 3.957269 16 C 3.342356 2.836643 3.185519 3.026734 3.361363 17 H 2.738208 2.826544 3.340446 2.270335 3.429371 18 H 4.354356 3.893833 4.273285 3.879299 4.286318 19 C 3.341056 3.184574 2.836659 3.024982 3.966004 20 H 2.736395 3.339640 2.827479 2.267132 4.295039 21 H 4.353175 4.272356 3.893512 3.877727 4.990932 22 H 4.131915 3.679512 2.626795 4.248545 4.428109 23 H 4.135920 2.628978 3.681245 4.253103 2.364140 6 7 8 9 10 6 H 0.000000 7 H 3.817482 0.000000 8 O 2.063450 2.079166 0.000000 9 O 3.311730 2.079199 2.333016 0.000000 10 C 3.335308 5.521819 4.200967 3.780150 0.000000 11 C 3.666940 4.772663 3.839969 2.886660 1.360365 12 C 2.353976 4.770192 2.884612 3.837483 2.409826 13 C 2.642018 5.520840 3.778987 4.200339 1.440346 14 H 3.956587 6.299562 5.077572 4.473345 1.085557 15 H 2.920795 6.298134 4.471378 5.077005 2.178292 16 C 3.967543 4.417893 3.490671 2.929378 2.502258 17 H 4.296353 3.737456 3.327546 2.374748 3.371274 18 H 4.992513 5.414196 4.556582 3.930334 3.001660 19 C 3.362911 4.416799 2.929819 3.488460 2.912012 20 H 3.432148 3.736074 2.376056 3.324803 3.835851 21 H 4.287398 5.413195 3.930527 4.554597 3.504363 22 H 2.364080 4.995795 2.949507 4.480123 3.409697 23 H 4.429204 4.999614 4.483315 2.953067 2.145386 11 12 13 14 15 11 C 0.000000 12 C 2.747055 0.000000 13 C 2.409866 1.360406 0.000000 14 H 2.144268 3.376369 2.178266 0.000000 15 H 3.376418 2.144313 1.085546 2.476125 0.000000 16 C 1.504316 2.548656 2.912161 3.484826 3.994898 17 H 2.161022 3.324430 3.835620 4.291213 4.916034 18 H 2.109094 3.270563 3.505118 3.861237 4.532148 19 C 2.548578 1.504345 2.502171 3.994760 3.484720 20 H 3.324821 2.161102 3.371465 4.916291 4.291381 21 H 3.269986 2.109005 3.000994 4.531357 3.860487 22 H 3.818608 1.089437 2.145462 4.288306 2.513204 23 H 1.089418 3.818514 3.409665 2.513106 4.288281 16 17 18 19 20 16 C 0.000000 17 H 1.107733 0.000000 18 H 1.112452 1.769376 0.000000 19 C 1.540719 2.192484 2.177401 0.000000 20 H 2.192489 2.323561 2.900483 1.107706 0.000000 21 H 2.177389 2.900981 2.273928 1.112465 1.769345 22 H 3.512882 4.169216 4.216484 2.197201 2.460590 23 H 2.197183 2.460579 2.586380 3.512829 4.169630 21 22 23 21 H 0.000000 22 H 2.586350 0.000000 23 H 4.216044 4.875969 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): 1.8788310 1.0814224 1.0093095 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 382.3354098084 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000089 0.000000 0.000200 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) = -0.155427633188E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-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=1.12D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.20D-07 Max=2.73D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=4.94D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.55D-09 Max=8.28D-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 -0.002076608 -0.000009085 0.001143348 2 6 -0.017404164 0.002749700 -0.014397190 3 6 -0.017456036 -0.002728629 -0.014461221 4 1 -0.000112533 -0.000000437 0.000075497 5 1 0.000772191 -0.000269184 0.000999886 6 1 0.000771589 0.000268021 0.000999520 7 1 -0.000171044 -0.000000178 0.000097100 8 8 -0.002179280 0.000557785 0.001391413 9 8 -0.002193996 -0.000571538 0.001385845 10 6 0.000277877 -0.002989430 0.001090143 11 6 0.019057116 -0.006439331 0.010490430 12 6 0.019103905 0.006447916 0.010556584 13 6 0.000276303 0.002982251 0.001105088 14 1 -0.000675162 0.000253008 -0.000738238 15 1 -0.000675069 -0.000252310 -0.000740567 16 6 0.001008498 -0.000104007 -0.000145746 17 1 -0.000129895 -0.000008823 -0.000825155 18 1 -0.000614652 0.000183721 0.000736990 19 6 0.001017175 0.000109101 -0.000134710 20 1 -0.000130235 0.000013025 -0.000826426 21 1 -0.000615149 -0.000189542 0.000740182 22 1 0.001073266 0.000409398 0.000728739 23 1 0.001075901 -0.000411432 0.000728489 ------------------------------------------------------------------- Cartesian Forces: Max 0.019103905 RMS 0.005551376 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 = 0.000006713 at pt 34 Maximum DWI gradient std dev = 0.007203720 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25760 NET REACTION COORDINATE UP TO THIS POINT = 1.03036 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.349346 -0.001379 0.381910 2 6 0 -0.679486 -0.677015 -1.033671 3 6 0 -0.679970 0.680243 -1.031368 4 1 0 -2.204463 -0.002992 1.469406 5 1 0 -0.288560 -1.438658 -1.676317 6 1 0 -0.290157 1.444195 -1.671992 7 1 0 -3.390713 -0.001379 0.033766 8 8 0 -1.682620 1.166652 -0.173514 9 8 0 -1.681399 -1.167033 -0.177089 10 6 0 2.040399 -0.719564 -0.676424 11 6 0 1.196588 -1.378731 0.156998 12 6 0 1.193042 1.378820 0.162849 13 6 0 2.038671 0.725389 -0.673295 14 1 0 2.603822 -1.230502 -1.451145 15 1 0 2.600914 1.241067 -1.445716 16 6 0 0.724625 -0.773795 1.449939 17 1 0 -0.273616 -1.166759 1.726040 18 1 0 1.419827 -1.139587 2.238103 19 6 0 0.723026 0.767114 1.453334 20 1 0 -0.275785 1.156810 1.731889 21 1 0 1.418042 1.130849 2.242634 22 1 0 0.982747 2.442353 0.056392 23 1 0 0.988780 -2.442246 0.045751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291023 0.000000 3 C 2.291022 1.357260 0.000000 4 H 1.097106 3.007534 3.007451 0.000000 5 H 3.247908 1.070474 2.249200 3.953149 0.000000 6 H 3.247839 2.249126 1.070503 3.953138 2.882857 7 H 1.098021 2.991096 2.991195 1.862325 3.822761 8 O 1.455101 2.268316 1.406348 2.083165 3.315035 9 O 1.455122 1.406300 2.268277 2.083155 2.064331 10 C 4.572278 2.743576 3.079911 4.810085 2.634565 11 C 3.810687 2.330183 3.028706 3.896437 2.360149 12 C 3.808077 3.027290 2.328592 3.893525 3.676392 13 C 4.571251 3.079770 2.742492 4.808938 3.332440 14 H 5.422610 3.355703 3.822362 5.758125 2.908592 15 H 5.421159 3.822283 3.354163 5.756498 3.947552 16 C 3.344639 2.854682 3.200624 3.028873 3.352918 17 H 2.733761 2.832064 3.343627 2.269005 3.413236 18 H 4.352888 3.914792 4.290731 3.875335 4.281438 19 C 3.343351 3.199647 2.854766 3.027129 3.960233 20 H 2.731940 3.342785 2.833032 2.265796 4.283979 21 H 4.351717 4.289775 3.914561 3.873760 4.987287 22 H 4.144952 3.698880 2.655726 4.258477 4.436298 23 H 4.148966 2.657875 3.700655 4.263045 2.367341 6 7 8 9 10 6 H 0.000000 7 H 3.822662 0.000000 8 O 2.064320 2.079626 0.000000 9 O 3.314936 2.079654 2.333688 0.000000 10 C 3.332342 5.524232 4.203760 3.781712 0.000000 11 C 3.677572 4.791202 3.857208 2.905037 1.356876 12 C 2.360254 4.788781 2.903031 3.854781 2.413630 13 C 2.633917 5.523254 3.780542 4.203142 1.444958 14 H 3.946884 6.296836 5.074669 4.471059 1.085677 15 H 2.907019 6.295406 4.469082 5.074107 2.179463 16 C 3.961782 4.420201 3.492243 2.931008 2.501124 17 H 4.285322 3.733389 3.322410 2.367225 3.365484 18 H 4.988871 5.412570 4.556294 3.930841 3.009319 19 C 3.354496 4.419118 2.931449 3.490052 2.912310 20 H 3.416022 3.731997 2.368511 3.319668 3.832161 21 H 4.282573 5.411577 3.931050 4.554323 3.511731 22 H 2.367259 5.009939 2.963857 4.492199 3.413702 23 H 4.437426 5.013774 4.495398 2.967437 2.143613 11 12 13 14 15 11 C 0.000000 12 C 2.757560 0.000000 13 C 2.413672 1.356907 0.000000 14 H 2.142056 3.376957 2.179439 0.000000 15 H 3.377006 2.142093 1.085668 2.471576 0.000000 16 C 1.503460 2.551424 2.912455 3.486581 3.995615 17 H 2.160630 3.327856 3.831932 4.286982 4.911271 18 H 2.106662 3.271160 3.512456 3.875650 4.542357 19 C 2.551352 1.503479 2.501042 3.995480 3.486486 20 H 3.328233 2.160701 3.365671 4.911527 4.287152 21 H 3.270613 2.106566 3.008691 4.541591 3.874953 22 H 3.828385 1.089338 2.143684 4.288404 2.513539 23 H 1.089323 3.828314 3.413680 2.513440 4.288385 16 17 18 19 20 16 C 0.000000 17 H 1.107763 0.000000 18 H 1.112795 1.769377 0.000000 19 C 1.540914 2.192608 2.176443 0.000000 20 H 2.192613 2.323577 2.899102 1.107736 0.000000 21 H 2.176433 2.899583 2.270442 1.112810 1.769346 22 H 3.514570 4.170355 4.216776 2.196662 2.458417 23 H 2.196645 2.458431 2.586336 3.514528 4.170778 21 22 23 21 H 0.000000 22 H 2.586344 0.000000 23 H 4.216346 4.884614 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): 1.8718287 1.0761680 1.0050374 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 381.9584287025 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000074 0.000000 0.000201 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) = -0.190779236539E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=5.12D-06 Max=7.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.11D-06 Max=1.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.77D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=3.48D-08 Max=3.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.11D-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 -0.002267548 -0.000008543 0.001194496 2 6 -0.017236226 0.001961005 -0.014449852 3 6 -0.017284649 -0.001939116 -0.014508745 4 1 -0.000127937 -0.000000241 0.000080670 5 1 0.000489762 -0.000215341 0.000732250 6 1 0.000489451 0.000214279 0.000731988 7 1 -0.000194465 -0.000000329 0.000114190 8 8 -0.002653876 0.000477631 0.001325042 9 8 -0.002667311 -0.000491706 0.001321157 10 6 0.000617158 -0.002325708 0.000825538 11 6 0.018745547 -0.006270472 0.010556718 12 6 0.018788726 0.006277703 0.010620287 13 6 0.000617232 0.002319943 0.000837276 14 1 -0.000612254 0.000230685 -0.000677943 15 1 -0.000612383 -0.000230157 -0.000680216 16 6 0.001437017 -0.000150254 0.000183492 17 1 -0.000136983 0.000014257 -0.000920551 18 1 -0.000707633 0.000177756 0.000839303 19 6 0.001445907 0.000154452 0.000196610 20 1 -0.000137301 -0.000009795 -0.000921652 21 1 -0.000708109 -0.000184378 0.000842675 22 1 0.001356936 0.000474426 0.000879162 23 1 0.001358941 -0.000476100 0.000878106 ------------------------------------------------------------------- Cartesian Forces: Max 0.018788726 RMS 0.005497606 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 = 0.000004026 at pt 34 Maximum DWI gradient std dev = 0.005230781 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 1.28798 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351312 -0.001386 0.382919 2 6 0 -0.693858 -0.675420 -1.045690 3 6 0 -0.694380 0.678666 -1.043434 4 1 0 -2.205783 -0.002993 1.470234 5 1 0 -0.284583 -1.441293 -1.670805 6 1 0 -0.286182 1.446825 -1.666483 7 1 0 -3.392773 -0.001383 0.035000 8 8 0 -1.684429 1.166925 -0.172720 9 8 0 -1.683216 -1.167314 -0.176297 10 6 0 2.040974 -0.721362 -0.675776 11 6 0 1.212205 -1.383834 0.165779 12 6 0 1.208694 1.383929 0.171682 13 6 0 2.039246 0.727182 -0.672638 14 1 0 2.598164 -1.228414 -1.457725 15 1 0 2.595255 1.238985 -1.452318 16 6 0 0.725986 -0.773921 1.450216 17 1 0 -0.275165 -1.166530 1.716549 18 1 0 1.412551 -1.137997 2.247026 19 6 0 0.724394 0.767243 1.453623 20 1 0 -0.277338 1.156626 1.722389 21 1 0 1.410763 1.129189 2.251592 22 1 0 0.997528 2.447254 0.065787 23 1 0 1.003578 -2.447163 0.055133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289629 0.000000 3 C 2.289624 1.354089 0.000000 4 H 1.097012 3.011304 3.011233 0.000000 5 H 3.249997 1.069969 2.248500 3.952953 0.000000 6 H 3.249942 2.248446 1.069992 3.952952 2.888122 7 H 1.098039 2.984353 2.984428 1.862484 3.826742 8 O 1.455479 2.266615 1.405964 2.083222 3.317623 9 O 1.455494 1.405928 2.266576 2.083215 2.065137 10 C 4.575082 2.760118 3.094740 4.812105 2.629943 11 C 3.828442 2.366977 3.057969 3.910366 2.369961 12 C 3.825881 3.056570 2.365501 3.907486 3.688701 13 C 4.574058 3.094562 2.759086 4.810959 3.331486 14 H 5.421336 3.363478 3.827459 5.757821 2.898440 15 H 5.419884 3.827343 3.361970 5.756195 3.940189 16 C 3.347491 2.873188 3.216480 3.031501 3.347747 17 H 2.728830 2.836628 3.346341 2.267547 3.398492 18 H 4.351258 3.936104 4.308893 3.870915 4.280380 19 C 3.346217 3.215475 2.873337 3.029765 3.956983 20 H 2.727002 3.345466 2.837630 2.264332 4.273523 21 H 4.350098 4.307913 3.935962 3.869336 4.986660 22 H 4.160666 3.721191 2.687160 4.270525 4.447511 23 H 4.164680 2.689269 3.722999 4.275099 2.376972 6 7 8 9 10 6 H 0.000000 7 H 3.826651 0.000000 8 O 2.065131 2.080032 0.000000 9 O 3.317542 2.080055 2.334242 0.000000 10 C 3.331395 5.527131 4.206818 3.783906 0.000000 11 C 3.689849 4.809792 3.874460 2.923587 1.354232 12 C 2.370118 4.807418 2.921620 3.872089 2.417256 13 C 2.629302 5.526155 3.782729 4.206209 1.448548 14 H 3.939535 6.294852 5.072424 4.469452 1.085821 15 H 2.896851 6.293418 4.467466 5.071865 2.180184 16 C 3.958537 4.423102 3.494410 2.933353 2.500360 17 H 4.274886 3.728894 3.316681 2.359126 3.359449 18 H 4.988242 5.410739 4.556218 3.931556 3.018488 19 C 3.349352 4.422030 2.933797 3.492240 2.912673 20 H 3.401286 3.727493 2.360391 3.313940 3.827872 21 H 4.281568 5.409753 3.931784 4.554259 3.520112 22 H 2.376874 5.027079 2.981446 4.506672 3.417428 23 H 4.448661 5.030919 4.509870 2.985035 2.142151 11 12 13 14 15 11 C 0.000000 12 C 2.767772 0.000000 13 C 2.417298 1.354256 0.000000 14 H 2.140281 3.377859 2.180162 0.000000 15 H 3.377906 2.140312 1.085813 2.467407 0.000000 16 C 1.502725 2.554208 2.912812 3.488228 3.996331 17 H 2.159718 3.330660 3.827644 4.282040 4.905867 18 H 2.105270 3.272419 3.520806 3.890891 4.553458 19 C 2.554141 1.502738 2.500285 3.996199 3.488145 20 H 3.331022 2.159780 3.359633 4.906123 4.282211 21 H 3.271900 2.105173 3.017901 4.552719 3.890248 22 H 3.838401 1.089249 2.142217 4.288783 2.513421 23 H 1.089236 3.838349 3.417415 2.513323 4.288768 16 17 18 19 20 16 C 0.000000 17 H 1.107871 0.000000 18 H 1.113027 1.769352 0.000000 19 C 1.541169 2.192653 2.175543 0.000000 20 H 2.192658 2.323164 2.897631 1.107845 0.000000 21 H 2.175535 2.898094 2.267192 1.113042 1.769320 22 H 3.516581 4.171834 4.217116 2.196161 2.456691 23 H 2.196146 2.456728 2.585647 3.516550 4.172264 21 22 23 21 H 0.000000 22 H 2.585691 0.000000 23 H 4.216697 4.894432 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): 1.8645721 1.0705779 1.0005791 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 381.5510876485 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000062 -0.000001 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) = -0.225320187765E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=5.72D-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=4.55D-06 Max=6.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.02D-06 Max=9.02D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 62 RMS=1.59D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 24 RMS=2.79D-08 Max=3.02D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=5.46D-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 -0.002377452 -0.000007726 0.001193126 2 6 -0.016542622 0.001353686 -0.013942784 3 6 -0.016585474 -0.001331997 -0.013994498 4 1 -0.000133779 -0.000000128 0.000081307 5 1 0.000212889 -0.000159788 0.000460995 6 1 0.000212729 0.000159001 0.000460671 7 1 -0.000211527 -0.000000439 0.000130699 8 8 -0.003008213 0.000352973 0.001141984 9 8 -0.003019809 -0.000366773 0.001139761 10 6 0.000830939 -0.001753456 0.000607670 11 6 0.017928903 -0.005782510 0.010214457 12 6 0.017967478 0.005788280 0.010272582 13 6 0.000832085 0.001748801 0.000616895 14 1 -0.000529066 0.000200922 -0.000592675 15 1 -0.000529337 -0.000200551 -0.000594750 16 6 0.001792868 -0.000174218 0.000491835 17 1 -0.000131120 0.000037004 -0.000974285 18 1 -0.000764770 0.000154282 0.000888759 19 6 0.001801945 0.000177605 0.000506067 20 1 -0.000131342 -0.000032341 -0.000975263 21 1 -0.000765196 -0.000161337 0.000892173 22 1 0.001574291 0.000505869 0.000988485 23 1 0.001575579 -0.000507161 0.000986790 ------------------------------------------------------------------- Cartesian Forces: Max 0.017967478 RMS 0.005276731 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 = 0.000002423 at pt 34 Maximum DWI gradient std dev = 0.003937111 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.54561 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353443 -0.001393 0.383959 2 6 0 -0.708148 -0.674263 -1.057681 3 6 0 -0.708706 0.677527 -1.055469 4 1 0 -2.207180 -0.002994 1.471086 5 1 0 -0.283261 -1.443293 -1.667591 6 1 0 -0.284861 1.448822 -1.663272 7 1 0 -3.395081 -0.001388 0.036463 8 8 0 -1.686525 1.167120 -0.172037 9 8 0 -1.685319 -1.167519 -0.175615 10 6 0 2.041739 -0.722763 -0.675288 11 6 0 1.227692 -1.388675 0.174578 12 6 0 1.224213 1.388775 0.180529 13 6 0 2.040012 0.728580 -0.672142 14 1 0 2.593140 -1.226539 -1.463646 15 1 0 2.590228 1.237115 -1.458260 16 6 0 0.727693 -0.774063 1.450758 17 1 0 -0.276706 -1.166082 1.706232 18 1 0 1.404531 -1.136645 2.256696 19 6 0 0.726110 0.767388 1.454177 20 1 0 -0.278881 1.156228 1.712062 21 1 0 1.402739 1.127762 2.261300 22 1 0 1.014935 2.452586 0.076577 23 1 0 1.020995 -2.452508 0.065902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288685 0.000000 3 C 2.288677 1.351792 0.000000 4 H 1.096923 3.015354 3.015296 0.000000 5 H 3.251705 1.069545 2.248016 3.953127 0.000000 6 H 3.251662 2.247977 1.069563 3.953135 2.892118 7 H 1.098072 2.978173 2.978229 1.862593 3.829662 8 O 1.455794 2.265453 1.405803 2.083292 3.319652 9 O 1.455803 1.405775 2.265416 2.083286 2.065867 10 C 4.578210 2.776771 3.109711 4.814385 2.628584 11 C 3.846157 2.403399 3.087368 3.924206 2.383180 12 C 3.843641 3.085986 2.402028 3.921354 3.702517 13 C 4.577189 3.109500 2.775787 4.813239 3.332498 14 H 5.420638 3.371694 3.833310 5.757846 2.891757 15 H 5.419184 3.833160 3.370214 5.756220 3.935142 16 C 3.350893 2.892035 3.232882 3.034542 3.345743 17 H 2.723554 2.840290 3.348509 2.266010 3.385199 18 H 4.349519 3.957564 4.327520 3.866110 4.282838 19 C 3.349633 3.231855 2.892247 3.032815 3.956181 20 H 2.721719 3.347603 2.841326 2.262787 4.263752 21 H 4.348368 4.326520 3.957508 3.864527 4.988898 22 H 4.178812 3.746030 2.720901 4.284455 4.461536 23 H 4.182817 2.722964 3.747861 4.289030 2.392613 6 7 8 9 10 6 H 0.000000 7 H 3.829579 0.000000 8 O 2.065865 2.080396 0.000000 9 O 3.319584 2.080414 2.334642 0.000000 10 C 3.332411 5.530459 4.210091 3.786613 0.000000 11 C 3.703633 4.828422 3.891643 2.942308 1.352177 12 C 2.383382 4.826093 2.940378 3.889325 2.420612 13 C 2.627950 5.529485 3.785432 4.209491 1.451347 14 H 3.934501 6.293656 5.070837 4.468525 1.085975 15 H 2.890153 6.292218 4.466529 5.070280 2.180598 16 C 3.957734 4.426570 3.497157 2.936414 2.499883 17 H 4.265132 3.724098 3.310487 2.350648 3.353111 18 H 4.990474 5.408744 4.556392 3.932463 3.028838 19 C 3.347372 4.425510 2.936863 3.495007 2.913082 20 H 3.387998 3.722688 2.351895 3.307747 3.822999 21 H 4.284080 5.407768 3.932713 4.554445 3.529350 22 H 2.392506 5.046963 3.002018 4.523287 3.420887 23 H 4.462698 5.050800 4.526476 3.005605 2.140864 11 12 13 14 15 11 C 0.000000 12 C 2.777458 0.000000 13 C 2.420654 1.352196 0.000000 14 H 2.138812 3.378926 2.180578 0.000000 15 H 3.378970 2.138838 1.085968 2.463661 0.000000 16 C 1.502126 2.556927 2.913214 3.489753 3.997031 17 H 2.158408 3.332840 3.822772 4.276423 4.899865 18 H 2.104759 3.274252 3.530013 3.906638 4.565250 19 C 2.556866 1.502134 2.499815 3.996903 3.489680 20 H 3.333189 2.158463 3.353294 4.900123 4.276596 21 H 3.273760 2.104663 3.028291 4.564538 3.906048 22 H 3.848396 1.089172 2.140925 4.289403 2.512895 23 H 1.089163 3.848362 3.420881 2.512799 4.289392 16 17 18 19 20 16 C 0.000000 17 H 1.108045 0.000000 18 H 1.113154 1.769303 0.000000 19 C 1.541455 2.192596 2.174772 0.000000 20 H 2.192600 2.322319 2.896164 1.108020 0.000000 21 H 2.174765 2.896611 2.264412 1.113169 1.769270 22 H 3.518826 4.173592 4.217497 2.195699 2.455467 23 H 2.195684 2.455524 2.584217 3.518806 4.174026 21 22 23 21 H 0.000000 22 H 2.584292 0.000000 23 H 4.217088 4.905109 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): 1.8572248 1.0647065 0.9959802 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 381.1212211091 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000055 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) = -0.258305651204E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=5.71D-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=8.23D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 61 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=4.38D-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 -0.002425341 -0.000006800 0.001154249 2 6 -0.015576402 0.000923173 -0.013098995 3 6 -0.015612708 -0.000902421 -0.013142746 4 1 -0.000130662 -0.000000063 0.000078365 5 1 -0.000025469 -0.000112003 0.000220165 6 1 -0.000025635 0.000111502 0.000219781 7 1 -0.000223234 -0.000000511 0.000146178 8 8 -0.003258739 0.000211880 0.000880339 9 8 -0.003268273 -0.000224879 0.000879680 10 6 0.000948478 -0.001301397 0.000434820 11 6 0.016860007 -0.005129236 0.009650307 12 6 0.016893750 0.005133526 0.009701705 13 6 0.000950211 0.001297591 0.000442201 14 1 -0.000440112 0.000168711 -0.000500748 15 1 -0.000440468 -0.000168468 -0.000502533 16 6 0.002065504 -0.000177559 0.000751484 17 1 -0.000114486 0.000056444 -0.000991826 18 1 -0.000788466 0.000121457 0.000893973 19 6 0.002074655 0.000180254 0.000765983 20 1 -0.000114567 -0.000051660 -0.000992670 21 1 -0.000788803 -0.000128611 0.000897293 22 1 0.001720077 0.000507283 0.001057559 23 1 0.001720686 -0.000508214 0.001055435 ------------------------------------------------------------------- Cartesian Forces: Max 0.016893750 RMS 0.004966787 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 = 0.000001449 at pt 34 Maximum DWI gradient std dev = 0.003088531 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.80325 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355733 -0.001399 0.385017 2 6 0 -0.722348 -0.673413 -1.069547 3 6 0 -0.722937 0.676697 -1.067372 4 1 0 -2.208588 -0.002995 1.471940 5 1 0 -0.284345 -1.444764 -1.666496 6 1 0 -0.285947 1.450291 -1.662181 7 1 0 -3.397638 -0.001394 0.038185 8 8 0 -1.688901 1.167230 -0.171514 9 8 0 -1.687701 -1.167636 -0.175092 10 6 0 2.042645 -0.723859 -0.674928 11 6 0 1.243070 -1.393176 0.183353 12 6 0 1.239621 1.393279 0.189349 13 6 0 2.040919 0.729673 -0.671776 14 1 0 2.588770 -1.224890 -1.468902 15 1 0 2.585854 1.235469 -1.463535 16 6 0 0.729730 -0.774207 1.451548 17 1 0 -0.278149 -1.165432 1.695242 18 1 0 1.395929 -1.135602 2.266879 19 6 0 0.728155 0.767534 1.454981 20 1 0 -0.280325 1.155631 1.701064 21 1 0 1.394135 1.126639 2.271520 22 1 0 1.034686 2.458183 0.088617 23 1 0 1.040749 -2.458116 0.077917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288079 0.000000 3 C 2.288071 1.350112 0.000000 4 H 1.096839 3.019525 3.019478 0.000000 5 H 3.253099 1.069194 2.247645 3.953630 0.000000 6 H 3.253066 2.247617 1.069208 3.953645 2.895059 7 H 1.098116 2.972517 2.972556 1.862658 3.831689 8 O 1.456051 2.264653 1.405799 2.083373 3.321183 9 O 1.456056 1.405779 2.264619 2.083370 2.066517 10 C 4.581611 2.793466 3.124742 4.816811 2.630170 11 C 3.863818 2.439402 3.116708 3.937893 2.399500 12 C 3.861344 3.115342 2.438129 3.935068 3.717677 13 C 4.580592 3.124502 2.792526 4.815665 3.335340 14 H 5.420522 3.380402 3.839878 5.758144 2.888283 15 H 5.419065 3.839695 3.378945 5.756516 3.932287 16 C 3.354818 2.911119 3.249665 3.037910 3.346669 17 H 2.718091 2.843142 3.350121 2.264447 3.373329 18 H 4.347734 3.979002 4.346407 3.860993 4.288396 19 C 3.353572 3.248620 2.911389 3.036193 3.957656 20 H 2.716250 3.349190 2.844209 2.261219 4.254707 21 H 4.346593 4.345391 3.979026 3.859406 4.993735 22 H 4.199087 3.772984 2.756672 4.299977 4.478086 23 H 4.203077 2.758686 3.774828 4.304546 2.413656 6 7 8 9 10 6 H 0.000000 7 H 3.831612 0.000000 8 O 2.066517 2.080730 0.000000 9 O 3.321128 2.080743 2.334869 0.000000 10 C 3.335257 5.534181 4.213558 3.789756 0.000000 11 C 3.718762 4.847091 3.908716 2.961211 1.350537 12 C 2.399744 4.844804 2.959317 3.906446 2.423654 13 C 2.629543 5.533209 3.788571 4.212966 1.453536 14 H 3.931660 6.293277 5.069903 4.468269 1.086130 15 H 2.886668 6.291833 4.466263 5.069346 2.180812 16 C 3.959205 4.430576 3.500469 2.940191 2.499636 17 H 4.256097 3.719144 3.303984 2.342006 3.346457 18 H 4.995304 5.406643 4.556859 3.933577 3.040066 19 C 3.348322 4.429529 2.940647 3.498341 2.913528 20 H 3.376133 3.717730 2.343239 3.301249 3.817592 21 H 4.289689 5.405676 3.933850 4.554924 3.539275 22 H 2.413547 5.069276 3.025253 4.541751 3.424087 23 H 4.479253 5.073099 4.544924 3.028827 2.139676 11 12 13 14 15 11 C 0.000000 12 C 2.786463 0.000000 13 C 2.423694 1.350552 0.000000 14 H 2.137563 3.380060 2.180794 0.000000 15 H 3.380100 2.137586 1.086124 2.460366 0.000000 16 C 1.501652 2.559517 2.913653 3.491156 3.997712 17 H 2.156799 3.334417 3.817364 4.270195 4.893333 18 H 2.104945 3.276553 3.539909 3.922614 4.577541 19 C 2.559461 1.501658 2.499575 3.997590 3.491094 20 H 3.334755 2.156848 3.346638 4.893595 4.270368 21 H 3.276084 2.104853 3.039557 4.576854 3.922075 22 H 3.858155 1.089112 2.139731 4.290229 2.512036 23 H 1.089104 3.858135 3.424087 2.511944 4.290220 16 17 18 19 20 16 C 0.000000 17 H 1.108271 0.000000 18 H 1.113190 1.769236 0.000000 19 C 1.541746 2.192426 2.174173 0.000000 20 H 2.192429 2.321072 2.894775 1.108246 0.000000 21 H 2.174167 2.895207 2.262246 1.113204 1.769202 22 H 3.521210 4.175567 4.217891 2.195268 2.454767 23 H 2.195255 2.454844 2.582005 3.521198 4.176004 21 22 23 21 H 0.000000 22 H 2.582108 0.000000 23 H 4.217493 4.916314 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): 1.8499132 1.0585982 0.9912719 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 380.6751416152 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000055 0.000000 0.000188 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) = -0.289345503864E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=5.76D-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=3.68D-06 Max=5.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.84D-07 Max=7.79D-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=4.33D-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 -0.002426052 -0.000005884 0.001089374 2 6 -0.014483001 0.000629038 -0.012072989 3 6 -0.014512713 -0.000609749 -0.012108777 4 1 -0.000120004 -0.000000023 0.000072699 5 1 -0.000213514 -0.000074982 0.000024754 6 1 -0.000213720 0.000074760 0.000024328 7 1 -0.000230487 -0.000000558 0.000160287 8 8 -0.003430145 0.000077568 0.000575204 9 8 -0.003437617 -0.000089386 0.000575904 10 6 0.001002749 -0.000958735 0.000298048 11 6 0.015681951 -0.004417502 0.008982714 12 6 0.015711075 0.004420399 0.009027064 13 6 0.001004712 0.000955604 0.000304098 14 1 -0.000354635 0.000137198 -0.000413109 15 1 -0.000355037 -0.000137054 -0.000414539 16 6 0.002258767 -0.000165571 0.000953370 17 1 -0.000089772 0.000070942 -0.000979359 18 1 -0.000783405 0.000086764 0.000866065 19 6 0.002267850 0.000167697 0.000967481 20 1 -0.000089698 -0.000066128 -0.000980043 21 1 -0.000783607 -0.000093755 0.000869185 22 1 0.001798142 0.000484306 0.001090298 23 1 0.001798158 -0.000484948 0.001087943 ------------------------------------------------------------------- Cartesian Forces: Max 0.015711075 RMS 0.004615444 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 = 0.000000841 at pt 34 Maximum DWI gradient std dev = 0.002565585 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 2.06090 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358174 -0.001404 0.386079 2 6 0 -0.736452 -0.672781 -1.081213 3 6 0 -0.737068 0.676083 -1.079071 4 1 0 -2.209935 -0.002995 1.472776 5 1 0 -0.287548 -1.445815 -1.667277 6 1 0 -0.289152 1.451343 -1.662967 7 1 0 -3.400448 -0.001401 0.040195 8 8 0 -1.691561 1.167252 -0.171192 9 8 0 -1.690366 -1.167667 -0.174769 10 6 0 2.043662 -0.724720 -0.674677 11 6 0 1.258360 -1.397290 0.192086 12 6 0 1.254938 1.397396 0.198124 13 6 0 2.041938 0.730530 -0.671519 14 1 0 2.585043 -1.223470 -1.473523 15 1 0 2.582123 1.234051 -1.468172 16 6 0 0.732081 -0.774342 1.452570 17 1 0 -0.279406 -1.164609 1.683738 18 1 0 1.386917 -1.134891 2.277371 19 6 0 0.730515 0.767671 1.456016 20 1 0 -0.281582 1.154864 1.689555 21 1 0 1.385123 1.125846 2.282049 22 1 0 1.056463 2.463880 0.101748 23 1 0 1.062524 -2.463821 0.091019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287723 0.000000 3 C 2.287715 1.348866 0.000000 4 H 1.096762 3.023677 3.023641 0.000000 5 H 3.254242 1.068910 2.247334 3.954395 0.000000 6 H 3.254215 2.247314 1.068920 3.954414 2.897162 7 H 1.098167 2.967352 2.967378 1.862689 3.833007 8 O 1.456256 2.264088 1.405898 2.083463 3.322295 9 O 1.456258 1.405882 2.264058 2.083463 2.067087 10 C 4.585254 2.810161 3.139784 4.819287 2.634345 11 C 3.881424 2.474971 3.145862 3.951367 2.418557 12 C 3.878989 3.144515 2.473784 3.948567 3.734011 13 C 4.584237 3.139520 2.809259 4.818142 3.339838 14 H 5.420974 3.389616 3.847118 5.758650 2.887690 15 H 5.419514 3.846906 3.388178 5.757020 3.931454 16 C 3.359243 2.930352 3.266701 3.041520 3.350219 17 H 2.712608 2.845301 3.351226 2.262917 3.362803 18 H 4.345974 4.000291 4.365391 3.855634 4.296598 19 C 3.358012 3.265644 2.930675 3.039812 3.961179 20 H 2.710764 3.350276 2.846398 2.259685 4.246397 21 H 4.344844 4.364364 4.000389 3.854044 5.000845 22 H 4.221164 3.801656 2.794155 4.316776 4.496836 23 H 4.225131 2.796117 3.803504 4.321332 2.439392 6 7 8 9 10 6 H 0.000000 7 H 3.832935 0.000000 8 O 2.067088 2.081040 0.000000 9 O 3.322251 2.081049 2.334923 0.000000 10 C 3.339759 5.538282 4.217220 3.793294 0.000000 11 C 3.735067 4.865807 3.925670 2.980318 1.349195 12 C 2.418839 4.863558 2.978459 3.923445 2.426364 13 C 2.633728 5.537312 3.792106 4.216635 1.455255 14 H 3.930841 6.293719 5.069611 4.468669 1.086278 15 H 2.886066 6.292270 4.466653 5.069054 2.180908 16 C 3.962721 4.435092 3.504345 2.944688 2.499578 17 H 4.247791 3.714188 3.297351 2.333424 3.339501 18 H 5.002407 5.404500 4.557669 3.934938 3.051907 19 C 3.351892 4.434059 2.945152 3.502237 2.914008 20 H 3.365614 3.712770 2.334646 3.294621 3.811717 21 H 4.297941 5.403544 3.935237 4.555743 3.549718 22 H 2.439289 5.093669 3.050800 4.561762 3.427035 23 H 4.498000 5.097472 4.564913 3.054352 2.138550 11 12 13 14 15 11 C 0.000000 12 C 2.794695 0.000000 13 C 2.426402 1.349206 0.000000 14 H 2.136482 3.381201 2.180892 0.000000 15 H 3.381236 2.136502 1.086273 2.457528 0.000000 16 C 1.501285 2.561926 2.914125 3.492450 3.998379 17 H 2.154970 3.335436 3.811486 4.263430 4.886354 18 H 2.105657 3.279202 3.550324 3.938598 4.590152 19 C 2.561874 1.501289 2.499524 3.998265 3.492398 20 H 3.335765 2.155013 3.339682 4.886622 4.263603 21 H 3.278755 2.105572 3.051434 4.589490 3.938106 22 H 3.867501 1.089068 2.138599 4.291222 2.510929 23 H 1.089062 3.867492 3.427040 2.510842 4.291214 16 17 18 19 20 16 C 0.000000 17 H 1.108536 0.000000 18 H 1.113150 1.769157 0.000000 19 C 1.542018 2.192146 2.173760 0.000000 20 H 2.192147 2.319481 2.893509 1.108512 0.000000 21 H 2.173756 2.893928 2.260743 1.113163 1.769123 22 H 3.523639 4.177699 4.218257 2.194860 2.454591 23 H 2.194847 2.454686 2.579034 3.523634 4.178136 21 22 23 21 H 0.000000 22 H 2.579160 0.000000 23 H 4.217867 4.927717 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): 1.8427292 1.0522863 0.9864719 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 380.2175967900 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.318256855648E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=3.65D-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=1.47D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.66D-05 Max=2.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.35D-06 Max=4.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=7.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.43D-07 Max=1.30D-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 -0.002391262 -0.000005057 0.001007441 2 6 -0.013345954 0.000430923 -0.010969424 3 6 -0.013369526 -0.000413420 -0.010997748 4 1 -0.000103654 0.000000004 0.000065088 5 1 -0.000351245 -0.000048338 -0.000122332 6 1 -0.000351485 0.000048356 -0.000122760 7 1 -0.000234078 -0.000000582 0.000172824 8 8 -0.003545848 -0.000034442 0.000255066 9 8 -0.003551389 0.000024046 0.000256878 10 6 0.001019553 -0.000704585 0.000190868 11 6 0.014477312 -0.003715379 0.008281143 12 6 0.014502248 0.003717051 0.008318716 13 6 0.001021514 0.000701982 0.000196028 14 1 -0.000278159 0.000108361 -0.000335392 15 1 -0.000278538 -0.000108261 -0.000336535 16 6 0.002383742 -0.000144331 0.001099076 17 1 -0.000059780 0.000079968 -0.000943291 18 1 -0.000755248 0.000055485 0.000815799 19 6 0.002392628 0.000145988 0.001112356 20 1 -0.000059560 -0.000075208 -0.000943789 21 1 -0.000755277 -0.000062125 0.000818642 22 1 0.001817239 0.000443355 0.001091883 23 1 0.001816769 -0.000443792 0.001089462 ------------------------------------------------------------------- Cartesian Forces: Max 0.014502248 RMS 0.004251748 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 = 0.002304023 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 2.31856 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360764 -0.001409 0.387134 2 6 0 -0.750459 -0.672304 -1.092623 3 6 0 -0.751097 0.675624 -1.090508 4 1 0 -2.211154 -0.002995 1.473572 5 1 0 -0.292575 -1.446545 -1.669662 6 1 0 -0.294182 1.452076 -1.665356 7 1 0 -3.403516 -0.001409 0.042522 8 8 0 -1.694518 1.167196 -0.171105 9 8 0 -1.693327 -1.167620 -0.174680 10 6 0 2.044778 -0.725399 -0.674517 11 6 0 1.273585 -1.400997 0.200773 12 6 0 1.270188 1.401104 0.206848 13 6 0 2.043057 0.731206 -0.671354 14 1 0 2.581920 -1.222273 -1.477569 15 1 0 2.578995 1.232856 -1.472231 16 6 0 0.734732 -0.774461 1.453807 17 1 0 -0.280394 -1.163648 1.671881 18 1 0 1.377668 -1.134499 2.288005 19 6 0 0.733176 0.767792 1.457267 20 1 0 -0.282567 1.153964 1.677693 21 1 0 1.375875 1.125370 2.292721 22 1 0 1.079939 2.469526 0.115804 23 1 0 1.085992 -2.469474 0.105043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287545 0.000000 3 C 2.287537 1.347930 0.000000 4 H 1.096693 3.027699 3.027672 0.000000 5 H 3.255185 1.068682 2.247057 3.955338 0.000000 6 H 3.255164 2.247043 1.068690 3.955361 2.898625 7 H 1.098221 2.962662 2.962677 1.862696 3.833790 8 O 1.456418 2.263671 1.406054 2.083560 3.323065 9 O 1.456418 1.406043 2.263644 2.083562 2.067577 10 C 4.589124 2.826833 3.154811 4.821733 2.640755 11 C 3.898983 2.510103 3.174760 3.964572 2.439971 12 C 3.896583 3.173431 2.508994 3.961796 3.751350 13 C 4.588110 3.154527 2.825965 4.820588 3.345803 14 H 5.421969 3.399323 3.854975 5.759290 2.889623 15 H 5.420504 3.854738 3.397901 5.757656 3.932440 16 C 3.364149 2.949666 3.283896 3.045290 3.356056 17 H 2.707271 2.846904 3.351907 2.261477 3.353519 18 H 4.344315 4.021342 4.384352 3.850096 4.306995 19 C 3.362933 3.282832 2.950037 3.043592 3.966501 20 H 2.705427 3.350945 2.848029 2.258244 4.238813 21 H 4.343198 4.383318 4.021507 3.848505 5.009885 22 H 4.244712 3.831677 2.833014 4.334534 4.517444 23 H 4.248652 2.834921 3.833521 4.339074 2.469090 6 7 8 9 10 6 H 0.000000 7 H 3.833722 0.000000 8 O 2.067579 2.081333 0.000000 9 O 3.323030 2.081339 2.334819 0.000000 10 C 3.345728 5.542763 4.221099 3.797213 0.000000 11 C 3.752380 4.884585 3.942530 2.999666 1.348074 12 C 2.440287 4.882372 2.997840 3.940346 2.428747 13 C 2.640147 5.541796 3.796024 4.220520 1.456610 14 H 3.931840 6.294969 5.069944 4.469703 1.086415 15 H 2.887992 6.293515 4.467679 5.069384 2.180940 16 C 3.968036 4.440094 3.508793 2.949918 2.499678 17 H 4.240207 3.709381 3.290772 2.325121 3.332277 18 H 5.011439 5.402389 4.558876 3.936614 3.064137 19 C 3.357749 4.439076 2.950392 3.506706 2.914519 20 H 3.356335 3.707964 2.326335 3.288051 3.805448 21 H 4.308387 5.401445 3.936941 4.556959 3.560516 22 H 2.468997 5.119791 3.078310 4.583036 3.429733 23 H 4.518600 5.123567 4.586160 3.081832 2.137471 11 12 13 14 15 11 C 0.000000 12 C 2.802110 0.000000 13 C 2.428782 1.348083 0.000000 14 H 2.135535 3.382308 2.180926 0.000000 15 H 3.382339 2.135554 1.086410 2.455137 0.000000 16 C 1.501001 2.564118 2.914628 3.493651 3.999040 17 H 2.152985 3.335953 3.805213 4.256208 4.879014 18 H 2.106750 3.282080 3.561096 3.954424 4.602927 19 C 2.564072 1.501004 2.499630 3.998933 3.493607 20 H 3.336275 2.153024 3.332457 4.879289 4.256382 21 H 3.281652 2.106671 3.063696 4.602288 3.953974 22 H 3.876296 1.089040 2.137515 4.292338 2.509656 23 H 1.089035 3.876296 3.429740 2.509576 4.292330 16 17 18 19 20 16 C 0.000000 17 H 1.108830 0.000000 18 H 1.113050 1.769075 0.000000 19 C 1.542257 2.191767 2.173524 0.000000 20 H 2.191768 2.317621 2.892391 1.108806 0.000000 21 H 2.173522 2.892797 2.259875 1.113063 1.769041 22 H 3.526028 4.179933 4.218542 2.194463 2.454919 23 H 2.194451 2.455030 2.575375 3.526028 4.180369 21 22 23 21 H 0.000000 22 H 2.575520 0.000000 23 H 4.218159 4.939015 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): 1.8357358 1.0457942 0.9815878 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 379.7519260299 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000071 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) = -0.344980447832E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=5.92D-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=4.44D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.74D-07 Max=7.23D-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=2.22D-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 -0.002330405 -0.000004347 0.000915596 2 6 -0.012213557 0.000297699 -0.009856777 3 6 -0.012231719 -0.000282125 -0.009878466 4 1 -0.000083566 0.000000021 0.000056222 5 1 -0.000444440 -0.000030197 -0.000225083 6 1 -0.000444688 0.000030401 -0.000225469 7 1 -0.000234690 -0.000000590 0.000183695 8 8 -0.003623895 -0.000116598 -0.000059132 9 8 -0.003627717 0.000107733 -0.000056498 10 6 0.001016519 -0.000518367 0.000110219 11 6 0.013293000 -0.003062445 0.007583428 12 6 0.013314290 0.003063110 0.007614806 13 6 0.001018384 0.000516211 0.000114701 14 1 -0.000213328 0.000083284 -0.000269801 15 1 -0.000213671 -0.000083215 -0.000270656 16 6 0.002454278 -0.000119307 0.001195333 17 1 -0.000027116 0.000083837 -0.000889830 18 1 -0.000709749 0.000030381 0.000752192 19 6 0.002462883 0.000120578 0.001207522 20 1 -0.000026768 -0.000079203 -0.000890132 21 1 -0.000709586 -0.000036557 0.000754720 22 1 0.001788193 0.000390806 0.001067884 23 1 0.001787349 -0.000391111 0.001065527 ------------------------------------------------------------------- Cartesian Forces: Max 0.013314290 RMS 0.003892987 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 = 0.002251100 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.57623 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363499 -0.001414 0.388170 2 6 0 -0.764368 -0.671939 -1.103738 3 6 0 -0.765025 0.675276 -1.101646 4 1 0 -2.212179 -0.002994 1.474310 5 1 0 -0.299152 -1.447038 -1.673381 6 1 0 -0.300763 1.452572 -1.669080 7 1 0 -3.406850 -0.001417 0.045198 8 8 0 -1.697795 1.167075 -0.171283 9 8 0 -1.696607 -1.167506 -0.174856 10 6 0 2.045991 -0.725936 -0.674433 11 6 0 1.288764 -1.404291 0.209414 12 6 0 1.285391 1.404400 0.215524 13 6 0 2.044272 0.731741 -0.671265 14 1 0 2.579341 -1.221286 -1.481110 15 1 0 2.576412 1.231871 -1.475783 16 6 0 0.737680 -0.774558 1.455241 17 1 0 -0.281033 -1.162593 1.659820 18 1 0 1.368345 -1.134385 2.298654 19 6 0 0.736134 0.767890 1.458714 20 1 0 -0.283202 1.152971 1.665631 21 1 0 1.366558 1.125170 2.303405 22 1 0 1.104795 2.474987 0.130615 23 1 0 1.110835 -2.474939 0.119821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287491 0.000000 3 C 2.287484 1.347216 0.000000 4 H 1.096631 3.031497 3.031477 0.000000 5 H 3.255971 1.068502 2.246805 3.956373 0.000000 6 H 3.255954 2.246795 1.068509 3.956398 2.899614 7 H 1.098276 2.958439 2.958446 1.862687 3.834203 8 O 1.456543 2.263345 1.406237 2.083658 3.323565 9 O 1.456542 1.406228 2.263323 2.083663 2.067993 10 C 4.593219 2.843473 3.169814 4.824080 2.649072 11 C 3.916509 2.544811 3.203362 3.977461 2.463377 12 C 3.914143 3.202053 2.543769 3.974706 3.769540 13 C 4.592207 3.169512 2.842633 4.822934 3.353051 14 H 5.423465 3.409485 3.863383 5.759983 2.893727 15 H 5.421996 3.863123 3.408076 5.758346 3.935031 16 C 3.369526 2.969015 3.301183 3.049154 3.363856 17 H 2.702239 2.848089 3.352269 2.260178 3.345365 18 H 4.342837 4.042103 4.403201 3.844443 4.319185 19 C 3.368326 3.300117 2.969428 3.047467 3.973379 20 H 2.700398 3.351301 2.849240 2.256948 4.231938 21 H 4.341733 4.402166 4.042329 3.842852 5.020525 22 H 4.269422 3.862711 2.872917 4.352955 4.539575 23 H 4.273328 2.874768 3.864542 4.357473 2.502043 6 7 8 9 10 6 H 0.000000 7 H 3.834138 0.000000 8 O 2.067995 2.081612 0.000000 9 O 3.323537 2.081614 2.334585 0.000000 10 C 3.352980 5.547636 4.225232 3.801526 0.000000 11 C 3.770545 4.903449 3.959343 3.019300 1.347124 12 C 2.463724 4.901270 3.017506 3.957197 2.430816 13 C 2.648475 5.546672 3.800337 4.224658 1.457682 14 H 3.934444 6.296998 5.070879 4.471345 1.086537 15 H 2.892094 6.295539 4.469314 5.070317 2.180945 16 C 3.974903 4.445570 3.513838 2.955905 2.499910 17 H 4.233327 3.704870 3.284434 2.317307 3.324823 18 H 5.022069 5.400386 4.560540 3.938691 3.076569 19 C 3.365567 4.444567 2.956392 3.511771 2.915057 20 H 3.348188 3.703457 2.318518 3.281725 3.798859 21 H 4.320623 5.399455 3.939048 4.558632 3.571518 22 H 2.501964 5.147311 3.107456 4.605314 3.432180 23 H 4.540718 5.151054 4.608407 3.110940 2.136438 11 12 13 14 15 11 C 0.000000 12 C 2.808700 0.000000 13 C 2.430848 1.347132 0.000000 14 H 2.134703 3.383357 2.180933 0.000000 15 H 3.383383 2.134719 1.086533 2.453165 0.000000 16 C 1.500780 2.566075 2.915158 3.494774 3.999700 17 H 2.150898 3.336034 3.798619 4.248604 4.871392 18 H 2.108105 3.285078 3.572075 3.969972 4.615731 19 C 2.566033 1.500783 2.499868 3.999601 3.494736 20 H 3.336351 2.150932 3.325004 4.871677 4.248777 21 H 3.284665 2.108033 3.076157 4.615112 3.969559 22 H 3.884437 1.089028 2.136476 4.293528 2.508288 23 H 1.089024 3.884443 3.432189 2.508214 4.293520 16 17 18 19 20 16 C 0.000000 17 H 1.109144 0.000000 18 H 1.112906 1.768998 0.000000 19 C 1.542453 2.191309 2.173440 0.000000 20 H 2.191309 2.315572 2.891423 1.109120 0.000000 21 H 2.173439 2.891819 2.259560 1.112918 1.768965 22 H 3.528307 4.182221 4.218698 2.194069 2.455715 23 H 2.194057 2.455840 2.571131 3.528311 4.182655 21 22 23 21 H 0.000000 22 H 2.571292 0.000000 23 H 4.218320 4.949941 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): 1.8289738 1.0391372 0.9766184 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 379.2802983471 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000085 0.000000 0.000176 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) = -0.369532341032E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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=7.16D-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 -0.002251255 -0.000003748 0.000819588 2 6 -0.011114089 0.000207529 -0.008777926 3 6 -0.011127680 -0.000193898 -0.008793999 4 1 -0.000061555 0.000000034 0.000046681 5 1 -0.000500970 -0.000018343 -0.000290688 6 1 -0.000501195 0.000018673 -0.000290996 7 1 -0.000232891 -0.000000595 0.000192857 8 8 -0.003676169 -0.000167853 -0.000353244 9 8 -0.003678516 0.000160517 -0.000350111 10 6 0.001004911 -0.000382858 0.000054679 11 6 0.012154073 -0.002478971 0.006908482 12 6 0.012172277 0.002478853 0.006934394 13 6 0.001006663 0.000381082 0.000058620 14 1 -0.000160660 0.000062402 -0.000216273 15 1 -0.000160951 -0.000062351 -0.000216879 16 6 0.002484162 -0.000094594 0.001250628 17 1 0.000005991 0.000083432 -0.000824603 18 1 -0.000652208 0.000012120 0.000682132 19 6 0.002492439 0.000095551 0.001261613 20 1 0.000006439 -0.000078983 -0.000824708 21 1 -0.000651849 -0.000017767 0.000684333 22 1 0.001722069 0.000332405 0.001023808 23 1 0.001720963 -0.000332636 0.001021614 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172277 RMS 0.003549015 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 = 0.002350566 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 2.83390 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366381 -0.001419 0.389180 2 6 0 -0.778177 -0.671654 -1.114531 3 6 0 -0.778850 0.675008 -1.112457 4 1 0 -2.212954 -0.002994 1.474969 5 1 0 -0.307034 -1.447357 -1.678187 6 1 0 -0.308646 1.452898 -1.673889 7 1 0 -3.410457 -0.001426 0.048253 8 8 0 -1.701422 1.166907 -0.171754 9 8 0 -1.700235 -1.167344 -0.175323 10 6 0 2.047308 -0.726363 -0.674405 11 6 0 1.303916 -1.407182 0.218013 12 6 0 1.300564 1.407290 0.224154 13 6 0 2.045591 0.732166 -0.671232 14 1 0 2.577240 -1.220490 -1.484224 15 1 0 2.574307 1.231076 -1.478906 16 6 0 0.740926 -0.774632 1.456860 17 1 0 -0.281255 -1.161479 1.647694 18 1 0 1.359106 -1.134496 2.309221 19 6 0 0.739391 0.767966 1.460346 20 1 0 -0.283417 1.151924 1.653506 21 1 0 1.357326 1.125197 2.314005 22 1 0 1.130730 2.480152 0.146012 23 1 0 1.136753 -2.480108 0.135184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287521 0.000000 3 C 2.287515 1.346664 0.000000 4 H 1.096577 3.034997 3.034982 0.000000 5 H 3.256632 1.068363 2.246574 3.957412 0.000000 6 H 3.256618 2.246567 1.068368 3.957438 2.900259 7 H 1.098329 2.954686 2.954686 1.862669 3.834390 8 O 1.456641 2.263077 1.406423 2.083754 3.323858 9 O 1.456638 1.406418 2.263058 2.083760 2.068337 10 C 4.597543 2.860082 3.184791 4.826272 2.659010 11 C 3.934024 2.579106 3.231653 3.989994 2.488442 12 C 3.931689 3.230364 2.578125 3.987261 3.788440 13 C 4.596533 3.184476 2.859267 4.825126 3.361416 14 H 5.425418 3.420046 3.872268 5.760649 2.899676 15 H 5.423945 3.871989 3.418648 5.759008 3.939015 16 C 3.375375 2.988366 3.318519 3.053057 3.373321 17 H 2.697657 2.848991 3.352421 2.259067 3.338244 18 H 4.341622 4.062546 4.421882 3.838735 4.332819 19 C 3.374192 3.317456 2.988815 3.051381 3.981589 20 H 2.695823 3.351456 2.850167 2.255842 4.225754 21 H 4.340531 4.420850 4.062827 3.837147 5.032467 22 H 4.295010 3.894455 2.913552 4.371768 4.562915 23 H 4.298879 2.915348 3.896268 4.376260 2.537599 6 7 8 9 10 6 H 0.000000 7 H 3.834327 0.000000 8 O 2.068339 2.081876 0.000000 9 O 3.323836 2.081876 2.334253 0.000000 10 C 3.361349 5.552924 4.229669 3.806261 0.000000 11 C 3.789420 4.922426 3.976167 3.039269 1.346312 12 C 2.488816 4.920279 3.037507 3.974055 2.432592 13 C 2.658422 5.551961 3.805073 4.229098 1.458533 14 H 3.938441 6.299771 5.072394 4.473571 1.086645 15 H 2.898041 6.298307 4.471534 5.071830 2.180944 16 C 3.983099 4.451517 3.519520 2.962687 2.500250 17 H 4.227131 3.700790 3.278513 2.310181 3.317178 18 H 5.034001 5.398570 4.562732 3.941270 3.089047 19 C 3.375048 4.450529 2.963186 3.517472 2.915618 20 H 3.341074 3.699383 2.311392 3.275820 3.792018 21 H 4.334300 5.397654 3.941659 4.560831 3.582588 22 H 2.537537 5.175922 3.137940 4.628374 3.434375 23 H 4.564040 5.179627 4.631432 3.141380 2.135455 11 12 13 14 15 11 C 0.000000 12 C 2.814480 0.000000 13 C 2.432622 1.346318 0.000000 14 H 2.133968 3.384329 2.180934 0.000000 15 H 3.384351 2.133983 1.086641 2.451574 0.000000 16 C 1.500606 2.567789 2.915710 3.495828 4.000358 17 H 2.148749 3.335745 3.791770 4.240682 4.863556 18 H 2.109633 3.288100 3.583125 3.985156 4.628449 19 C 2.567751 1.500608 2.500213 4.000268 3.495796 20 H 3.336058 2.148780 3.317360 4.863852 4.240855 21 H 3.287701 2.109568 3.088660 4.627848 3.984774 22 H 3.891856 1.089028 2.135489 4.294742 2.506883 23 H 1.089025 3.891865 3.434385 2.506816 4.294734 16 17 18 19 20 16 C 0.000000 17 H 1.109469 0.000000 18 H 1.112730 1.768934 0.000000 19 C 1.542602 2.190793 2.173475 0.000000 20 H 2.190791 2.313412 2.890598 1.109445 0.000000 21 H 2.173476 2.890987 2.259698 1.112741 1.768901 22 H 3.530423 4.184522 4.218685 2.193673 2.456936 23 H 2.193662 2.457074 2.566427 3.530430 4.184954 21 22 23 21 H 0.000000 22 H 2.566601 0.000000 23 H 4.218310 4.960276 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): 1.8224681 1.0323241 0.9715570 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 378.8039648319 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.391975442706E-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=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.22D-04 Max=6.04D-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=2.82D-06 Max=3.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.84D-07 Max=7.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 56 RMS=1.27D-07 Max=1.17D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.21D-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 -0.002160188 -0.000003266 0.000723933 2 6 -0.010064224 0.000145883 -0.007758373 3 6 -0.010074102 -0.000134111 -0.007769864 4 1 -0.000039167 0.000000043 0.000036927 5 1 -0.000528796 -0.000010791 -0.000327092 6 1 -0.000528969 0.000011200 -0.000327302 7 1 -0.000229149 -0.000000592 0.000200288 8 8 -0.003709285 -0.000191521 -0.000618421 9 8 -0.003710442 0.000185624 -0.000615051 10 6 0.000991549 -0.000284643 0.000023047 11 6 0.011072382 -0.001972779 0.006264685 12 6 0.011088017 0.001972104 0.006285865 13 6 0.000993203 0.000283185 0.000026551 14 1 -0.000119199 0.000045665 -0.000173464 15 1 -0.000119428 -0.000045625 -0.000173873 16 6 0.002485358 -0.000072771 0.001273280 17 1 0.000037772 0.000079923 -0.000752390 18 1 -0.000587179 0.000000019 0.000610490 19 6 0.002493290 0.000073477 0.001283065 20 1 0.000038293 -0.000075705 -0.000752314 21 1 -0.000586635 -0.000005117 0.000612380 22 1 0.001629088 0.000272883 0.000964802 23 1 0.001627811 -0.000273086 0.000962828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088017 RMS 0.003225057 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 = 0.002548073 at pt 72 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.09158 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369412 -0.001423 0.390154 2 6 0 -0.791884 -0.671430 -1.124983 3 6 0 -0.792569 0.674800 -1.122923 4 1 0 -2.213428 -0.002993 1.475535 5 1 0 -0.316004 -1.447552 -1.683860 6 1 0 -0.317620 1.453101 -1.679565 7 1 0 -3.414350 -0.001436 0.051721 8 8 0 -1.705433 1.166708 -0.172538 9 8 0 -1.704247 -1.167150 -0.176104 10 6 0 2.048742 -0.726703 -0.674410 11 6 0 1.319052 -1.409686 0.226567 12 6 0 1.315721 1.409792 0.232735 13 6 0 2.047027 0.732504 -0.671233 14 1 0 2.575547 -1.219860 -1.486981 15 1 0 2.572611 1.230448 -1.481668 16 6 0 0.744483 -0.774684 1.458652 17 1 0 -0.280995 -1.160341 1.635628 18 1 0 1.350097 -1.134780 2.319632 19 6 0 0.742958 0.768018 1.462152 20 1 0 -0.283148 1.150853 1.641443 21 1 0 1.348328 1.125397 2.324448 22 1 0 1.157467 2.484936 0.161832 23 1 0 1.163469 -2.484897 0.150970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287606 0.000000 3 C 2.287600 1.346232 0.000000 4 H 1.096533 3.038139 3.038129 0.000000 5 H 3.257193 1.068256 2.246362 3.958376 0.000000 6 H 3.257181 2.246357 1.068260 3.958403 2.900656 7 H 1.098377 2.951414 2.951410 1.862649 3.834480 8 O 1.456716 2.262846 1.406601 2.083844 3.323997 9 O 1.456713 1.406597 2.262831 2.083852 2.068616 10 C 4.602109 2.876670 3.199753 4.828262 2.670326 11 C 3.951548 2.612999 3.259623 4.002139 2.514871 12 C 3.949242 3.258356 2.612070 3.999426 3.807924 13 C 4.601100 3.199428 2.875875 4.827116 3.370753 14 H 5.427784 3.430949 3.881556 5.761211 2.907176 15 H 5.426308 3.881262 3.429559 5.759566 3.944194 16 C 3.381709 3.007699 3.335874 3.056964 3.384194 17 H 2.693655 2.849739 3.352469 2.258181 3.332074 18 H 4.340753 4.082665 4.440358 3.833035 4.347605 19 C 3.380542 3.334819 3.008179 3.055300 3.990933 20 H 2.691832 3.351513 2.850939 2.254965 4.220241 21 H 4.339679 4.439333 4.082995 3.831452 5.045454 22 H 4.321226 3.926642 2.954629 4.390734 4.587174 23 H 4.325055 2.956370 3.928431 4.395197 2.575175 6 7 8 9 10 6 H 0.000000 7 H 3.834418 0.000000 8 O 2.068617 2.082126 0.000000 9 O 3.323980 2.082125 2.333861 0.000000 10 C 3.370689 5.558655 4.234467 3.811461 0.000000 11 C 3.808881 4.941541 3.993069 3.059625 1.345613 12 C 2.515267 4.939423 3.057893 3.990989 2.434100 13 C 2.669747 5.557695 3.810274 4.233899 1.459211 14 H 3.943630 6.303255 5.074471 4.476362 1.086738 15 H 2.905541 6.301787 4.474321 5.073903 2.180950 16 C 3.992429 4.457943 3.525886 2.970309 2.500670 17 H 4.221601 3.697260 3.273170 2.303924 3.309379 18 H 5.046978 5.397022 4.565526 3.944461 3.101439 19 C 3.385933 4.456970 2.970822 3.523858 2.916189 20 H 3.334911 3.695864 2.305141 3.270496 3.784984 21 H 4.349126 5.396123 3.944884 4.563634 3.593606 22 H 2.575133 5.205352 3.169500 4.652026 3.436320 23 H 4.588279 5.209017 4.655048 3.172890 2.134528 11 12 13 14 15 11 C 0.000000 12 C 2.819486 0.000000 13 C 2.434126 1.345617 0.000000 14 H 2.133322 3.385212 2.180941 0.000000 15 H 3.385231 2.133334 1.086735 2.450316 0.000000 16 C 1.500463 2.569265 2.916273 3.496818 4.001011 17 H 2.146573 3.335145 3.784726 4.232501 4.855561 18 H 2.111269 3.291074 3.594125 3.999909 4.640984 19 C 2.569231 1.500465 2.500637 4.000929 3.496791 20 H 3.335458 2.146600 3.309563 4.855869 4.232673 21 H 3.290685 2.111210 3.101073 4.640398 3.999554 22 H 3.898510 1.089039 2.134557 4.295935 2.505487 23 H 1.089037 3.898522 3.436329 2.505427 4.295926 16 17 18 19 20 16 C 0.000000 17 H 1.109800 0.000000 18 H 1.112531 1.768892 0.000000 19 C 1.542707 2.190238 2.173599 0.000000 20 H 2.190236 2.311203 2.889906 1.109776 0.000000 21 H 2.173601 2.890289 2.260184 1.112542 1.768859 22 H 3.532339 4.186800 4.218478 2.193275 2.458536 23 H 2.193265 2.458686 2.561395 3.532349 4.187230 21 22 23 21 H 0.000000 22 H 2.561578 0.000000 23 H 4.218105 4.969849 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): 1.8162327 1.0253594 0.9663926 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 378.3234996918 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000120 0.000000 0.000174 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) = -0.412402129267E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=6.08D-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=6.62D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 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 -0.002062300 -0.000002882 0.000631989 2 6 -0.009073781 0.000103289 -0.006812203 3 6 -0.009080730 -0.000093231 -0.006820095 4 1 -0.000017633 0.000000048 0.000027312 5 1 -0.000534996 -0.000006029 -0.000341604 6 1 -0.000535099 0.000006479 -0.000341709 7 1 -0.000223832 -0.000000584 0.000205961 8 8 -0.003726049 -0.000193230 -0.000849478 9 8 -0.003726291 0.000188627 -0.000846098 10 6 0.000980366 -0.000213673 0.000013462 11 6 0.010052160 -0.001544088 0.005654975 12 6 0.010065688 0.001543053 0.005672142 13 6 0.000981952 0.000212475 0.000016583 14 1 -0.000087126 0.000032705 -0.000139453 15 1 -0.000087289 -0.000032674 -0.000139711 16 6 0.002467084 -0.000055047 0.001270590 17 1 0.000066942 0.000074509 -0.000677005 18 1 -0.000518360 -0.000007234 0.000540522 19 6 0.002474679 0.000055567 0.001279252 20 1 0.000067508 -0.000070555 -0.000676775 21 1 -0.000517654 0.000002682 0.000542130 22 1 0.001518064 0.000215829 0.000895469 23 1 0.001516696 -0.000216036 0.000893745 ------------------------------------------------------------------- Cartesian Forces: Max 0.010065688 RMS 0.002923525 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 = 0.002801445 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.34925 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372597 -0.001428 0.391089 2 6 0 -0.805486 -0.671252 -1.135078 3 6 0 -0.806179 0.674636 -1.133028 4 1 0 -2.213560 -0.002992 1.475991 5 1 0 -0.325882 -1.447657 -1.690213 6 1 0 -0.327498 1.453214 -1.685918 7 1 0 -3.418540 -0.001447 0.055633 8 8 0 -1.709867 1.166495 -0.173657 9 8 0 -1.708681 -1.166943 -0.177219 10 6 0 2.050314 -0.726973 -0.674422 11 6 0 1.334178 -1.411825 0.235070 12 6 0 1.330867 1.411930 0.241263 13 6 0 2.048602 0.732773 -0.671240 14 1 0 2.574206 -1.219373 -1.489439 15 1 0 2.571268 1.229962 -1.484130 16 6 0 0.748367 -0.774715 1.460610 17 1 0 -0.280200 -1.159201 1.623735 18 1 0 1.341457 -1.135193 2.329836 19 6 0 0.746854 0.768051 1.464122 20 1 0 -0.282344 1.149783 1.629558 21 1 0 1.339703 1.125727 2.334681 22 1 0 1.184753 2.489282 0.177915 23 1 0 1.190731 -2.489246 0.167019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287725 0.000000 3 C 2.287719 1.345889 0.000000 4 H 1.096498 3.040876 3.040869 0.000000 5 H 3.257674 1.068176 2.246168 3.959196 0.000000 6 H 3.257663 2.246164 1.068179 3.959221 2.900875 7 H 1.098420 2.948641 2.948633 1.862631 3.834584 8 O 1.456775 2.262642 1.406759 2.083926 3.324026 9 O 1.456772 1.406757 2.262630 2.083936 2.068836 10 C 4.606938 2.893251 3.214713 4.830016 2.682820 11 C 3.969098 2.646491 3.287269 4.013869 2.542399 12 C 3.966822 3.286025 2.645608 4.011175 3.827878 13 C 4.605931 3.214381 2.892474 4.828870 3.380940 14 H 5.430528 3.442139 3.891182 5.761603 2.915979 15 H 5.429048 3.890876 3.440756 5.759954 3.950391 16 C 3.388549 3.027005 3.353236 3.060851 3.396254 17 H 2.690349 2.850451 3.352515 2.257549 3.326792 18 H 4.340318 4.102466 4.458614 3.827411 4.363306 19 C 3.387400 3.352192 3.027512 3.059200 4.001244 20 H 2.688541 3.351575 2.851675 2.254345 4.215384 21 H 4.339262 4.457599 4.102840 3.825838 5.059273 22 H 4.347852 3.959036 2.995884 4.409644 4.612093 23 H 4.351638 2.997573 3.960798 4.414076 2.614256 6 7 8 9 10 6 H 0.000000 7 H 3.834525 0.000000 8 O 2.068837 2.082361 0.000000 9 O 3.324013 2.082358 2.333441 0.000000 10 C 3.380877 5.564866 4.239688 3.817176 0.000000 11 C 3.828813 4.960815 4.010113 3.080412 1.345010 12 C 2.542814 4.958726 3.078711 4.008063 2.435362 13 C 2.682249 5.563908 3.815992 4.239122 1.459750 14 H 3.949837 6.307424 5.077099 4.479709 1.086818 15 H 2.914344 6.305952 4.477665 5.076528 2.180967 16 C 4.002723 4.464865 3.532994 2.978828 2.501141 17 H 4.216723 3.694389 3.268551 2.298707 3.301461 18 H 5.060784 5.395826 4.569006 3.948376 3.113629 19 C 3.398004 4.463909 2.979356 3.530985 2.916758 20 H 3.329638 3.693006 2.299932 3.265900 3.777807 21 H 4.364862 5.394947 3.948835 4.567124 3.604465 22 H 2.614232 5.235360 3.201905 4.676116 3.438018 23 H 4.613176 5.238982 4.679100 3.205242 2.133662 11 12 13 14 15 11 C 0.000000 12 C 2.823764 0.000000 13 C 2.435385 1.345013 0.000000 14 H 2.132754 3.385997 2.180959 0.000000 15 H 3.386013 2.132765 1.086815 2.449343 0.000000 16 C 1.500344 2.570512 2.916833 3.497742 4.001649 17 H 2.144394 3.334289 3.777539 4.224111 4.847453 18 H 2.112965 3.293946 3.604970 4.014177 4.653249 19 C 2.570482 1.500346 2.501113 4.001574 3.497719 20 H 3.334602 2.144419 3.301648 4.847774 4.224284 21 H 3.293564 2.112910 3.113280 4.652675 4.013843 22 H 3.904386 1.089058 2.133688 4.297065 2.504137 23 H 1.089056 3.904398 3.438027 2.504084 4.297056 16 17 18 19 20 16 C 0.000000 17 H 1.110130 0.000000 18 H 1.112318 1.768877 0.000000 19 C 1.542771 2.189661 2.173786 0.000000 20 H 2.189658 2.308992 2.889330 1.110107 0.000000 21 H 2.173789 2.889710 2.260925 1.112328 1.768845 22 H 3.534037 4.189022 4.218072 2.192879 2.460467 23 H 2.192870 2.460626 2.556160 3.534046 4.189451 21 22 23 21 H 0.000000 22 H 2.556351 0.000000 23 H 4.217698 4.978543 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): 1.8102751 1.0182447 0.9611117 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 377.8389997572 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000141 0.000000 0.000175 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) = -0.430923077635E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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=6.41D-07 Max=6.55D-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 -0.001961542 -0.000002573 0.000546023 2 6 -0.008148393 0.000073540 -0.005946134 3 6 -0.008153091 -0.000065024 -0.005951308 4 1 0.000002109 0.000000052 0.000018074 5 1 -0.000525426 -0.000003025 -0.000340308 6 1 -0.000525454 0.000003483 -0.000340317 7 1 -0.000217211 -0.000000574 0.000209833 8 8 -0.003726760 -0.000179368 -0.001043701 9 8 -0.003726336 0.000175883 -0.001040507 10 6 0.000973506 -0.000162465 0.000023155 11 6 0.009093734 -0.001188643 0.005079884 12 6 0.009105538 0.001187399 0.005093707 13 6 0.000975059 0.000161472 0.000025920 14 1 -0.000062289 0.000022985 -0.000112247 15 1 -0.000062392 -0.000022964 -0.000112393 16 6 0.002435609 -0.000041619 0.001248591 17 1 0.000092630 0.000068203 -0.000601325 18 1 -0.000448638 -0.000011038 0.000474193 19 6 0.002442881 0.000042010 0.001256232 20 1 0.000093222 -0.000064531 -0.000600969 21 1 -0.000447800 0.000007012 0.000475555 22 1 0.001396219 0.000163734 0.000819752 23 1 0.001394824 -0.000163951 0.000818291 ------------------------------------------------------------------- Cartesian Forces: Max 0.009105538 RMS 0.002645158 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 = 0.000000167 at pt 68 Maximum DWI gradient std dev = 0.003081703 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 3.60693 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375945 -0.001432 0.391979 2 6 0 -0.818976 -0.671108 -1.144806 3 6 0 -0.819676 0.674506 -1.142764 4 1 0 -2.213319 -0.002991 1.476323 5 1 0 -0.336507 -1.447697 -1.697081 6 1 0 -0.338123 1.453263 -1.692786 7 1 0 -3.423042 -0.001459 0.060020 8 8 0 -1.714763 1.166285 -0.175126 9 8 0 -1.713577 -1.166736 -0.178684 10 6 0 2.052051 -0.727189 -0.674410 11 6 0 1.349288 -1.413629 0.243508 12 6 0 1.345996 1.413732 0.249722 13 6 0 2.050342 0.732987 -0.671224 14 1 0 2.573178 -1.219003 -1.491640 15 1 0 2.570238 1.229593 -1.486334 16 6 0 0.752604 -0.774730 1.462726 17 1 0 -0.278825 -1.158072 1.612124 18 1 0 1.333317 -1.135695 2.339787 19 6 0 0.751104 0.768066 1.466251 20 1 0 -0.280956 1.148726 1.617956 21 1 0 1.331581 1.126148 2.344660 22 1 0 1.212351 2.493151 0.194107 23 1 0 1.218303 -2.493120 0.183180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287865 0.000000 3 C 2.287859 1.345616 0.000000 4 H 1.096473 3.043171 3.043166 0.000000 5 H 3.258092 1.068117 2.245989 3.959810 0.000000 6 H 3.258082 2.245986 1.068120 3.959834 2.900964 7 H 1.098457 2.946387 2.946376 1.862618 3.834802 8 O 1.456823 2.262460 1.406893 2.083998 3.323979 9 O 1.456820 1.406893 2.262450 2.084009 2.069007 10 C 4.612056 2.909848 3.229694 4.831511 2.696331 11 C 3.986691 2.679575 3.314584 4.025159 2.570788 12 C 3.984442 3.313363 2.678733 4.022484 3.848199 13 C 4.611051 3.229358 2.909085 4.830365 3.391875 14 H 5.433629 3.453577 3.901096 5.761774 2.925880 15 H 5.432146 3.900780 3.452200 5.760123 3.957457 16 C 3.395926 3.046281 3.370598 3.064713 3.409316 17 H 2.687840 2.851238 3.352651 2.257193 3.322356 18 H 4.340407 4.121965 4.476647 3.821938 4.379722 19 C 3.394794 3.369569 3.046812 3.063076 4.012378 20 H 2.686050 3.351733 2.852486 2.254005 4.211172 21 H 4.339373 4.475645 4.122379 3.820377 5.073743 22 H 4.374697 3.991430 3.037075 4.428320 4.637439 23 H 4.378439 3.038713 3.993162 4.432718 2.654379 6 7 8 9 10 6 H 0.000000 7 H 3.834745 0.000000 8 O 2.069006 2.082579 0.000000 9 O 3.323969 2.082576 2.333024 0.000000 10 C 3.391812 5.571599 4.245400 3.823467 0.000000 11 C 3.849112 4.980263 4.027359 3.101667 1.344489 12 C 2.571217 4.978200 3.099996 4.025337 2.436406 13 C 2.695766 5.570643 3.822287 4.244835 1.460180 14 H 3.956910 6.312267 5.080280 4.483620 1.086885 15 H 2.924246 6.310793 4.481575 5.079706 2.180994 16 C 4.013838 4.472309 3.540904 2.988301 2.501635 17 H 4.212483 3.692273 3.264785 2.294686 3.293460 18 H 5.075240 5.395069 4.573258 3.953128 3.125515 19 C 3.411073 4.471370 2.988846 3.538916 2.917307 20 H 3.325210 3.690907 2.295922 3.262159 3.770533 21 H 4.381311 5.394211 3.953625 4.571386 3.615068 22 H 2.654374 5.265731 3.234951 4.700511 3.439478 23 H 4.638496 5.269309 4.703457 3.238233 2.132864 11 12 13 14 15 11 C 0.000000 12 C 2.827370 0.000000 13 C 2.436426 1.344492 0.000000 14 H 2.132258 3.386681 2.180987 0.000000 15 H 3.386694 2.132268 1.086883 2.448604 0.000000 16 C 1.500239 2.571548 2.917375 3.498593 4.002257 17 H 2.142235 3.333220 3.770252 4.215564 4.839271 18 H 2.114685 3.296682 3.615562 4.027907 4.665165 19 C 2.571521 1.500241 2.501610 4.002189 3.498573 20 H 3.333536 2.142257 3.293651 4.839608 4.215740 21 H 3.296305 2.114634 3.125180 4.664600 4.027591 22 H 3.909492 1.089082 2.132887 4.298102 2.502862 23 H 1.089080 3.909504 3.439485 2.502815 4.298092 16 17 18 19 20 16 C 0.000000 17 H 1.110457 0.000000 18 H 1.112097 1.768896 0.000000 19 C 1.542801 2.189073 2.174016 0.000000 20 H 2.189069 2.306806 2.888857 1.110434 0.000000 21 H 2.174019 2.889235 2.261849 1.112106 1.768865 22 H 3.535507 4.191159 4.217476 2.192491 2.462680 23 H 2.192482 2.462849 2.550841 3.535517 4.191587 21 22 23 21 H 0.000000 22 H 2.551037 0.000000 23 H 4.217100 4.986287 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): 1.8045988 1.0109797 0.9556993 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 377.3502527353 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000163 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) = -0.447659653365E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-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=6.14D-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=2.53D-06 Max=3.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.20D-07 Max=6.32D-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 -0.001860830 -0.000002323 0.000467352 2 6 -0.007290911 0.000052600 -0.005162192 3 6 -0.007293934 -0.000045446 -0.005165379 4 1 0.000019385 0.000000052 0.000009361 5 1 -0.000504728 -0.000001125 -0.000327969 6 1 -0.000504686 0.000001570 -0.000327897 7 1 -0.000209480 -0.000000559 0.000211837 8 8 -0.003710357 -0.000155976 -0.001199988 9 8 -0.003709488 0.000153426 -0.001197112 10 6 0.000972066 -0.000125518 0.000048515 11 6 0.008195736 -0.000899712 0.004539058 12 6 0.008206123 0.000898380 0.004550127 13 6 0.000973608 0.000124681 0.000050952 14 1 -0.000042616 0.000015915 -0.000090057 15 1 -0.000042667 -0.000015905 -0.000090125 16 6 0.002394439 -0.000032046 0.001211990 17 1 0.000114304 0.000061737 -0.000527381 18 1 -0.000380157 -0.000012595 0.000412668 19 6 0.002401404 0.000032362 0.001218733 20 1 0.000114904 -0.000058356 -0.000526930 21 1 -0.000379221 0.000009067 0.000413823 22 1 0.001269241 0.000118104 0.000740910 23 1 0.001267867 -0.000118334 0.000739704 ------------------------------------------------------------------- Cartesian Forces: Max 0.008206123 RMS 0.002389704 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= -0.0000016066 Current lowest Hessian eigenvalue = 0.0000036065 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 = 0.003366412 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.86461 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379468 -0.001436 0.392821 2 6 0 -0.832352 -0.670992 -1.154160 3 6 0 -0.833056 0.674403 -1.152122 4 1 0 -2.212682 -0.002990 1.476519 5 1 0 -0.347742 -1.447689 -1.704324 6 1 0 -0.349356 1.453264 -1.700026 7 1 0 -3.427869 -0.001472 0.064908 8 8 0 -1.720159 1.166088 -0.176958 9 8 0 -1.718971 -1.166543 -0.180512 10 6 0 2.053985 -0.727360 -0.674340 11 6 0 1.364368 -1.415128 0.251860 12 6 0 1.361096 1.415228 0.258093 13 6 0 2.052279 0.733157 -0.671151 14 1 0 2.572447 -1.218727 -1.493608 15 1 0 2.569507 1.229318 -1.488303 16 6 0 0.757220 -0.774732 1.464996 17 1 0 -0.276829 -1.156962 1.600896 18 1 0 1.325806 -1.136259 2.349453 19 6 0 0.755733 0.768069 1.468533 20 1 0 -0.278946 1.147688 1.606741 21 1 0 1.324093 1.126634 2.354351 22 1 0 1.240040 2.496530 0.210258 23 1 0 1.245964 -2.496503 0.199301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288017 0.000000 3 C 2.288011 1.345397 0.000000 4 H 1.096458 3.044997 3.044993 0.000000 5 H 3.258462 1.068076 2.245825 3.960167 0.000000 6 H 3.258453 2.245823 1.068077 3.960189 2.900956 7 H 1.098486 2.944672 2.944660 1.862612 3.835219 8 O 1.456863 2.262297 1.407001 2.084061 3.323884 9 O 1.456860 1.407002 2.262289 2.084073 2.069134 10 C 4.617500 2.926490 3.244723 4.832738 2.710726 11 C 4.004335 2.712233 3.341554 4.035990 2.599815 12 C 4.002112 3.340357 2.711426 4.033335 3.868785 13 C 4.616497 3.244384 2.925739 4.831593 3.403474 14 H 5.437083 3.465241 3.911266 5.761695 2.936720 15 H 5.435598 3.910942 3.463868 5.760042 3.965270 16 C 3.403873 3.065530 3.387961 3.068556 3.423215 17 H 2.686219 2.852210 3.352968 2.257133 3.318739 18 H 4.341115 4.141186 4.494464 3.816702 4.396687 19 C 3.402760 3.386949 3.066082 3.066934 4.024209 20 H 2.684451 3.352077 2.853482 2.253964 4.207596 21 H 4.340104 4.493479 4.141637 3.815156 5.088714 22 H 4.401591 4.023635 3.077979 4.446607 4.662997 23 H 4.405288 3.079569 4.025334 4.450969 2.695125 6 7 8 9 10 6 H 0.000000 7 H 3.835165 0.000000 8 O 2.069132 2.082779 0.000000 9 O 3.323877 2.082776 2.332634 0.000000 10 C 3.403411 5.578900 4.251670 3.830398 0.000000 11 C 3.869675 4.999891 4.044858 3.123415 1.344040 12 C 2.600254 4.997854 3.121774 4.042861 2.437255 13 C 2.710164 5.577946 3.829223 4.251107 1.460521 14 H 3.964729 6.317790 5.084031 4.488119 1.086942 15 H 2.935087 6.316314 4.486073 5.083454 2.181029 16 C 4.025648 4.480306 3.549677 2.998789 2.502120 17 H 4.208874 3.690998 3.261982 2.292003 3.285415 18 H 5.090194 5.394841 4.578368 3.958826 3.137000 19 C 3.424978 4.479384 2.999350 3.547708 2.917820 20 H 3.321602 3.689651 2.293254 3.259388 3.763204 21 H 4.398305 5.394006 3.959362 4.576508 3.625328 22 H 2.695138 5.296274 3.268454 4.725098 3.440711 23 H 4.664027 5.299807 4.728005 3.271680 2.132139 11 12 13 14 15 11 C 0.000000 12 C 2.830365 0.000000 13 C 2.437273 1.344043 0.000000 14 H 2.131827 3.387263 2.181023 0.000000 15 H 3.387274 2.131835 1.086940 2.448053 0.000000 16 C 1.500145 2.572393 2.917881 3.499360 4.002821 17 H 2.140112 3.331978 3.762910 4.206916 4.831057 18 H 2.116401 3.299260 3.625814 4.041044 4.676657 19 C 2.572369 1.500147 2.502098 4.002760 3.499343 20 H 3.332298 2.140132 3.285611 4.831410 4.207094 21 H 3.298885 2.116353 3.136676 4.676098 4.040741 22 H 3.913855 1.089108 2.132158 4.299024 2.501683 23 H 1.089107 3.913867 3.440717 2.501641 4.299013 16 17 18 19 20 16 C 0.000000 17 H 1.110777 0.000000 18 H 1.111870 1.768956 0.000000 19 C 1.542806 2.188481 2.174274 0.000000 20 H 2.188476 2.304658 2.888471 1.110754 0.000000 21 H 2.174279 2.888850 2.262899 1.111879 1.768926 22 H 3.536756 4.193182 4.216713 2.192119 2.465129 23 H 2.192111 2.465307 2.545543 3.536765 4.193610 21 22 23 21 H 0.000000 22 H 2.545745 0.000000 23 H 4.216333 4.993049 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): 1.7992058 1.0035640 0.9501404 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 376.8568623553 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000187 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) = -0.462738451264E-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=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.21D-04 Max=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.18D-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=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.01D-07 Max=6.17D-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 -0.001762194 -0.000002112 0.000396491 2 6 -0.006502238 0.000037760 -0.004459252 3 6 -0.006504066 -0.000031792 -0.004461051 4 1 0.000033729 0.000000053 0.000001251 5 1 -0.000476498 0.000000065 -0.000308215 6 1 -0.000476397 0.000000354 -0.000308082 7 1 -0.000200778 -0.000000544 0.000211881 8 8 -0.003675221 -0.000128145 -0.001318359 9 8 -0.003674105 0.000126347 -0.001315893 10 6 0.000976478 -0.000098797 0.000085407 11 6 0.007356308 -0.000669318 0.004032062 12 6 0.007365517 0.000667990 0.004040887 13 6 0.000978010 0.000098065 0.000087540 14 1 -0.000026344 0.000010925 -0.000071470 15 1 -0.000026352 -0.000010926 -0.000071488 16 6 0.002344932 -0.000025573 0.001164410 17 1 0.000131701 0.000055539 -0.000456571 18 1 -0.000314497 -0.000012796 0.000356508 19 6 0.002351600 0.000025867 0.001170372 20 1 0.000132297 -0.000052451 -0.000456052 21 1 -0.000313492 0.000009729 0.000357491 22 1 0.001141464 0.000079664 0.000661552 23 1 0.001140146 -0.000079903 0.000660581 ------------------------------------------------------------------- Cartesian Forces: Max 0.007365517 RMS 0.002156315 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 = 0.003638086 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 4.12228 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383177 -0.001441 0.393614 2 6 0 -0.845608 -0.670897 -1.163134 3 6 0 -0.846315 0.674320 -1.161099 4 1 0 -2.211643 -0.002989 1.476565 5 1 0 -0.359463 -1.447645 -1.711813 6 1 0 -0.361073 1.453231 -1.707510 7 1 0 -3.433033 -0.001486 0.070317 8 8 0 -1.726089 1.165915 -0.179160 9 8 0 -1.724899 -1.166372 -0.182711 10 6 0 2.056156 -0.727497 -0.674179 11 6 0 1.379395 -1.416355 0.260099 12 6 0 1.376141 1.416452 0.266349 13 6 0 2.054453 0.733292 -0.670985 14 1 0 2.572021 -1.218524 -1.495350 15 1 0 2.569081 1.229116 -1.490045 16 6 0 0.762243 -0.774725 1.467413 17 1 0 -0.274184 -1.155870 1.590153 18 1 0 1.319048 -1.136864 2.358801 19 6 0 0.760770 0.768062 1.470961 20 1 0 -0.276285 1.146669 1.596013 21 1 0 1.317361 1.127162 2.363723 22 1 0 1.267608 2.499421 0.226222 23 1 0 1.273503 -2.499398 0.215237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288177 0.000000 3 C 2.288171 1.345219 0.000000 4 H 1.096454 3.046336 3.046332 0.000000 5 H 3.258796 1.068047 2.245673 3.960222 0.000000 6 H 3.258787 2.245671 1.068048 3.960242 2.900880 7 H 1.098508 2.943515 2.943503 1.862614 3.835910 8 O 1.456899 2.262151 1.407079 2.084113 3.323761 9 O 1.456896 1.407081 2.262145 2.084125 2.069223 10 C 4.623312 2.943215 3.259834 4.833706 2.725896 11 C 4.022034 2.744437 3.368161 4.046350 2.629266 12 C 4.019837 3.366989 2.743662 4.043714 3.889537 13 C 4.622312 3.259496 2.942473 4.832562 3.415670 14 H 5.440907 3.477132 3.921684 5.761358 2.948381 15 H 5.439421 3.921354 3.475764 5.759703 3.973739 16 C 3.412430 3.084759 3.405328 3.072402 3.437808 17 H 2.685566 2.853473 3.353553 2.257384 3.315929 18 H 4.342536 4.160154 4.512082 3.811796 4.414055 19 C 3.411337 3.404337 3.085328 3.070796 4.036624 20 H 2.683824 3.352695 2.854770 2.254238 4.204652 21 H 4.341550 4.511116 4.160640 3.810270 5.104054 22 H 4.428382 4.055479 3.118385 4.464370 4.688568 23 H 4.432033 3.119928 4.057144 4.468696 2.736108 6 7 8 9 10 6 H 0.000000 7 H 3.835858 0.000000 8 O 2.069220 2.082960 0.000000 9 O 3.323756 2.082956 2.332290 0.000000 10 C 3.415603 5.586821 4.258571 3.838037 0.000000 11 C 3.890403 5.019695 4.062646 3.145665 1.343654 12 C 2.629713 5.017682 3.144054 4.060675 2.437936 13 C 2.725338 5.585869 3.836868 4.258009 1.460793 14 H 3.973201 6.324016 5.088384 4.493246 1.086990 15 H 2.946748 6.322538 4.491202 5.087804 2.181069 16 C 4.038039 4.488888 3.559365 3.010344 2.502570 17 H 4.205893 3.690642 3.260243 2.290792 3.277374 18 H 5.105516 5.395232 4.584419 3.965573 3.147995 19 C 3.439574 4.487984 3.010923 3.557417 2.918278 20 H 3.318800 3.689318 2.292061 3.257683 3.755868 21 H 4.415699 5.394424 3.966150 4.582572 3.635165 22 H 2.736135 5.326807 3.302241 4.749775 3.441733 23 H 4.689571 5.330296 4.752643 3.305410 2.131488 11 12 13 14 15 11 C 0.000000 12 C 2.832816 0.000000 13 C 2.437951 1.343656 0.000000 14 H 2.131454 3.387745 2.181064 0.000000 15 H 3.387753 2.131460 1.086987 2.447647 0.000000 16 C 1.500058 2.573068 2.918333 3.500031 4.003323 17 H 2.138041 3.330596 3.755560 4.198230 4.822855 18 H 2.118091 3.301672 3.635644 4.053528 4.687650 19 C 2.573046 1.500060 2.502551 4.003268 3.500017 20 H 3.330921 2.138060 3.277576 4.823226 4.198412 21 H 3.301297 2.118046 3.147680 4.687095 4.053236 22 H 3.917518 1.089133 2.131506 4.299816 2.500616 23 H 1.089132 3.917529 3.441738 2.500579 4.299806 16 17 18 19 20 16 C 0.000000 17 H 1.111088 0.000000 18 H 1.111643 1.769059 0.000000 19 C 1.542792 2.187888 2.174553 0.000000 20 H 2.187882 2.302547 2.888158 1.111064 0.000000 21 H 2.174558 2.888540 2.264033 1.111651 1.769030 22 H 3.537793 4.195067 4.215817 2.191772 2.467767 23 H 2.191764 2.467953 2.540362 3.537801 4.195496 21 22 23 21 H 0.000000 22 H 2.540567 0.000000 23 H 4.215431 4.998835 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): 1.7940972 0.9959973 0.9444208 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 376.3583506064 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000212 0.000000 0.000183 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) = -0.476287267225E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=6.16D-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=6.02D-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 -0.001666959 -0.000001934 0.000333323 2 6 -0.005781764 0.000027191 -0.003834068 3 6 -0.005782768 -0.000022247 -0.003834929 4 1 0.000044854 0.000000054 -0.000006222 5 1 -0.000443492 0.000000778 -0.000283782 6 1 -0.000443350 -0.000000395 -0.000283609 7 1 -0.000191212 -0.000000524 0.000209868 8 8 -0.003619795 -0.000099739 -0.001399719 9 8 -0.003618581 0.000098526 -0.001397694 10 6 0.000986683 -0.000079292 0.000129503 11 6 0.006573694 -0.000489053 0.003558635 12 6 0.006581905 0.000487796 0.003565652 13 6 0.000988194 0.000078626 0.000131361 14 1 -0.000012144 0.000007507 -0.000055477 15 1 -0.000012122 -0.000007520 -0.000055469 16 6 0.002286981 -0.000021369 0.001108560 17 1 0.000144749 0.000049788 -0.000389824 18 1 -0.000252796 -0.000012234 0.000305908 19 6 0.002293364 0.000021685 0.001113854 20 1 0.000145332 -0.000046991 -0.000389262 21 1 -0.000251752 0.000009591 0.000306748 22 1 0.001016111 0.000048539 0.000583704 23 1 0.001014868 -0.000048782 0.000582938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581905 RMS 0.001943774 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 = 0.003879818 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 4.37995 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387090 -0.001445 0.394354 2 6 0 -0.858740 -0.670819 -1.171724 3 6 0 -0.859450 0.674253 -1.169691 4 1 0 -2.210207 -0.002988 1.476450 5 1 0 -0.371557 -1.447577 -1.719432 6 1 0 -0.373163 1.453173 -1.715124 7 1 0 -3.438546 -0.001500 0.076252 8 8 0 -1.732582 1.165770 -0.181734 9 8 0 -1.731390 -1.166229 -0.185281 10 6 0 2.058609 -0.727605 -0.673890 11 6 0 1.394334 -1.417344 0.268191 12 6 0 1.391099 1.417437 0.274457 13 6 0 2.056911 0.733400 -0.670693 14 1 0 2.571934 -1.218375 -1.496858 15 1 0 2.568995 1.228967 -1.491552 16 6 0 0.767696 -0.774711 1.469971 17 1 0 -0.270867 -1.154795 1.579995 18 1 0 1.313164 -1.137494 2.367803 19 6 0 0.766238 0.768050 1.473531 20 1 0 -0.272951 1.145666 1.585874 21 1 0 1.311507 1.127718 2.372747 22 1 0 1.294849 2.501841 0.241854 23 1 0 1.300713 -2.501823 0.230845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288343 0.000000 3 C 2.288337 1.345074 0.000000 4 H 1.096460 3.047177 3.047173 0.000000 5 H 3.259105 1.068029 2.245533 3.959942 0.000000 6 H 3.259097 2.245531 1.068030 3.959960 2.900753 7 H 1.098521 2.942929 2.942916 1.862626 3.836932 8 O 1.456931 2.262021 1.407128 2.084154 3.323626 9 O 1.456929 1.407131 2.262016 2.084166 2.069281 10 C 4.629546 2.960066 3.275071 4.834442 2.741755 11 C 4.039784 2.776148 3.394381 4.056231 2.658934 12 C 4.037613 3.393233 2.775402 4.053616 3.910352 13 C 4.628549 3.274734 2.959333 4.833299 3.428406 14 H 5.445137 3.489277 3.932362 5.760781 2.960778 15 H 5.443651 3.932029 3.487913 5.759126 3.982796 16 C 3.421632 3.103971 3.422705 3.076281 3.452960 17 H 2.685957 2.855134 3.354492 2.257968 3.313923 18 H 4.344766 4.178900 4.529519 3.807330 4.431696 19 C 3.420560 3.421736 3.104558 3.074693 4.049518 20 H 2.684245 3.353672 2.856457 2.254848 4.202343 21 H 4.343808 4.528574 4.179419 3.805826 5.119646 22 H 4.454927 4.086799 3.158091 4.481497 4.713964 23 H 4.458533 3.159591 4.088430 4.485786 2.776959 6 7 8 9 10 6 H 0.000000 7 H 3.836884 0.000000 8 O 2.069277 2.083120 0.000000 9 O 3.323622 2.083117 2.332003 0.000000 10 C 3.428334 5.595414 4.266172 3.846456 0.000000 11 C 3.911195 5.039661 4.080750 3.168414 1.343323 12 C 2.659385 5.037672 3.166833 4.078803 2.438471 13 C 2.741198 5.594466 3.845293 4.265611 1.461009 14 H 3.982261 6.330982 5.093384 4.499061 1.087030 15 H 2.959146 6.329503 4.497020 5.092801 2.181110 16 C 4.050907 4.498086 3.570012 3.023008 2.502961 17 H 4.203542 3.691277 3.259651 2.291170 3.269396 18 H 5.121088 5.396335 4.591485 3.973459 3.158416 19 C 3.454728 4.497200 3.023605 3.568087 2.918669 20 H 3.316804 3.689979 2.292459 3.257130 3.748580 21 H 4.433364 5.395556 3.974079 4.589654 3.644501 22 H 2.777001 5.357161 3.336144 4.774444 3.442564 23 H 4.714939 5.360605 4.777274 3.339255 2.130916 11 12 13 14 15 11 C 0.000000 12 C 2.834790 0.000000 13 C 2.438484 1.343325 0.000000 14 H 2.131133 3.388132 2.181106 0.000000 15 H 3.388139 2.131138 1.087027 2.447350 0.000000 16 C 1.499975 2.573597 2.918718 3.500598 4.003752 17 H 2.136038 3.329105 3.748256 4.189580 4.814722 18 H 2.119735 3.303913 3.644977 4.065298 4.698071 19 C 2.573576 1.499978 2.502945 4.003702 3.500585 20 H 3.329436 2.136056 3.269604 4.815111 4.189767 21 H 3.303537 2.119692 3.158107 4.697518 4.065014 22 H 3.920536 1.089155 2.130931 4.300474 2.499671 23 H 1.089154 3.920545 3.442568 2.499639 4.300464 16 17 18 19 20 16 C 0.000000 17 H 1.111387 0.000000 18 H 1.111418 1.769207 0.000000 19 C 1.542766 2.187294 2.174844 0.000000 20 H 2.187288 2.300469 2.887905 1.111363 0.000000 21 H 2.174850 2.888291 2.265218 1.111426 1.769180 22 H 3.538638 4.196794 4.214826 2.191458 2.470546 23 H 2.191451 2.470740 2.535378 3.538645 4.197225 21 22 23 21 H 0.000000 22 H 2.535586 0.000000 23 H 4.214432 5.003680 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): 1.7892747 0.9882802 0.9385277 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 375.8542399879 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000239 0.000000 0.000188 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.488432115484E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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=6.16D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.05D-05 Max=1.27D-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=5.66D-07 Max=5.87D-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=1.63D-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 -0.001575903 -0.000001774 0.000277290 2 6 -0.005127655 0.000019621 -0.003281909 3 6 -0.005128118 -0.000015558 -0.003282168 4 1 0.000052615 0.000000051 -0.000013046 5 1 -0.000407839 0.000001167 -0.000256752 6 1 -0.000407664 -0.000000823 -0.000256551 7 1 -0.000180879 -0.000000499 0.000205703 8 8 -0.003542949 -0.000073390 -0.001445712 9 8 -0.003541741 0.000072613 -0.001444135 10 6 0.001002173 -0.000064760 0.000176625 11 6 0.005846396 -0.000350651 0.003118700 12 6 0.005853753 0.000349510 0.003124272 13 6 0.001003633 0.000064131 0.000178222 14 1 0.000000866 0.000005234 -0.000041440 15 1 0.000000912 -0.000005260 -0.000041415 16 6 0.002219743 -0.000018653 0.001046463 17 1 0.000153521 0.000044495 -0.000327772 18 1 -0.000195889 -0.000011279 0.000260823 19 6 0.002225826 0.000019021 0.001051180 20 1 0.000154084 -0.000041981 -0.000327178 21 1 -0.000194823 0.000009021 0.000261547 22 1 0.000895544 0.000024436 0.000508920 23 1 0.000894393 -0.000024673 0.000508334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853753 RMS 0.001750639 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 = 0.004075040 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 4.63761 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391224 -0.001450 0.395037 2 6 0 -0.871747 -0.670755 -1.179929 3 6 0 -0.872457 0.674199 -1.177895 4 1 0 -2.208401 -0.002986 1.476163 5 1 0 -0.383922 -1.447492 -1.727074 6 1 0 -0.385522 1.453098 -1.722758 7 1 0 -3.444414 -0.001516 0.082708 8 8 0 -1.739662 1.165658 -0.184673 9 8 0 -1.738467 -1.166118 -0.188217 10 6 0 2.061399 -0.727692 -0.673441 11 6 0 1.409146 -1.418126 0.276099 12 6 0 1.405930 1.418216 0.282378 13 6 0 2.059704 0.733485 -0.670240 14 1 0 2.572240 -1.218266 -1.498113 15 1 0 2.569304 1.228858 -1.492807 16 6 0 0.773598 -0.774695 1.472662 17 1 0 -0.266868 -1.153733 1.570525 18 1 0 1.308266 -1.138134 2.376432 19 6 0 0.772156 0.768035 1.476234 20 1 0 -0.268933 1.144677 1.576424 21 1 0 1.306642 1.128288 2.381397 22 1 0 1.321561 2.503820 0.257016 23 1 0 1.327394 -2.503807 0.245983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288514 0.000000 3 C 2.288509 1.344955 0.000000 4 H 1.096476 3.047521 3.047516 0.000000 5 H 3.259396 1.068018 2.245403 3.959299 0.000000 6 H 3.259388 2.245402 1.068019 3.959314 2.900594 7 H 1.098526 2.942915 2.942902 1.862645 3.838330 8 O 1.456962 2.261906 1.407148 2.084184 3.323490 9 O 1.456959 1.407153 2.261902 2.084197 2.069310 10 C 4.636262 2.977099 3.290483 4.834996 2.758232 11 C 4.057577 2.807322 3.420181 4.065640 2.688616 12 C 4.055431 3.419058 2.806601 4.063044 3.931126 13 C 4.635268 3.290149 2.976373 4.833856 3.441637 14 H 5.449829 3.501723 3.943337 5.760013 2.973863 15 H 5.448344 3.943000 3.500362 5.758358 3.992401 16 C 3.431513 3.123171 3.440093 3.080238 3.468546 17 H 2.687455 2.857296 3.355873 2.258909 3.312726 18 H 4.347897 4.197452 4.546796 3.803419 4.449490 19 C 3.430462 3.439147 3.123774 3.078668 4.062790 20 H 2.685778 3.355094 2.858648 2.255820 4.200674 21 H 4.346970 4.545875 4.198004 3.801941 5.135385 22 H 4.481094 4.117443 3.196905 4.497892 4.739003 23 H 4.484654 3.198363 4.119040 4.502143 2.817331 6 7 8 9 10 6 H 0.000000 7 H 3.838285 0.000000 8 O 2.069305 2.083259 0.000000 9 O 3.323487 2.083256 2.331779 0.000000 10 C 3.441559 5.604736 4.274544 3.855728 0.000000 11 C 3.931945 5.059766 4.099176 3.191640 1.343040 12 C 2.689069 5.057801 3.190089 4.097252 2.438883 13 C 2.757675 5.603791 3.854573 4.273984 1.461181 14 H 3.991868 6.338739 5.099090 4.505635 1.087063 15 H 2.972231 6.337260 4.503597 5.098505 2.181150 16 C 4.064152 4.507926 3.581647 3.036807 2.503277 17 H 4.201828 3.692966 3.260278 2.293236 3.261551 18 H 5.136805 5.398244 4.599628 3.982561 3.168185 19 C 3.470314 4.507060 3.037424 3.579745 2.918980 20 H 3.315618 3.691697 2.294547 3.257801 3.741403 21 H 4.451181 5.397496 3.983225 4.597815 3.653266 22 H 2.817384 5.387171 3.369993 4.799005 3.443222 23 H 4.739949 5.390572 4.801798 3.373046 2.130420 11 12 13 14 15 11 C 0.000000 12 C 2.836351 0.000000 13 C 2.438895 1.343041 0.000000 14 H 2.130858 3.388431 2.181146 0.000000 15 H 3.388438 2.130863 1.087061 2.447131 0.000000 16 C 1.499896 2.574000 2.919024 3.501053 4.004096 17 H 2.134120 3.327536 3.741063 4.181057 4.806725 18 H 2.121314 3.305984 3.653742 4.076291 4.707853 19 C 2.573982 1.499898 2.503263 4.004052 3.501042 20 H 3.327875 2.134137 3.261767 4.807134 4.181249 21 H 3.305603 2.121273 3.167880 4.707298 4.076013 22 H 3.922970 1.089172 2.130433 4.300999 2.498853 23 H 1.089171 3.922978 3.443225 2.498826 4.300990 16 17 18 19 20 16 C 0.000000 17 H 1.111672 0.000000 18 H 1.111198 1.769401 0.000000 19 C 1.542735 2.186700 2.175145 0.000000 20 H 2.186693 2.298418 2.887698 1.111649 0.000000 21 H 2.175151 2.888090 2.266428 1.111206 1.769374 22 H 3.539311 4.198345 4.213779 2.191184 2.473414 23 H 2.191177 2.473617 2.530660 3.539316 4.198781 21 22 23 21 H 0.000000 22 H 2.530871 0.000000 23 H 4.213376 5.007642 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): 1.7847407 0.9804152 0.9324508 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 375.3441241854 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000267 0.000000 0.000195 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) = -0.499295069271E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.18D-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=6.15D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.00D-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=5.72D-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 -0.001489448 -0.000001627 0.000227573 2 6 -0.004537054 0.000014184 -0.002797111 3 6 -0.004537162 -0.000010879 -0.002796993 4 1 0.000057005 0.000000049 -0.000019213 5 1 -0.000371166 0.000001327 -0.000228701 6 1 -0.000370986 -0.000001029 -0.000228497 7 1 -0.000169899 -0.000000474 0.000199333 8 8 -0.003444256 -0.000050618 -0.001458670 9 8 -0.003443130 0.000050160 -0.001457532 10 6 0.001021880 -0.000053543 0.000222966 11 6 0.005173284 -0.000246386 0.002712331 12 6 0.005179879 0.000245381 0.002716758 13 6 0.001023276 0.000052934 0.000224327 14 1 0.000013194 0.000003754 -0.000028984 15 1 0.000013251 -0.000003790 -0.000028952 16 6 0.002142201 -0.000016774 0.000979607 17 1 0.000158213 0.000039591 -0.000270856 18 1 -0.000144384 -0.000010149 0.000221062 19 6 0.002147996 0.000017215 0.000983827 20 1 0.000158752 -0.000037348 -0.000270247 21 1 -0.000143318 0.000008239 0.000221689 22 1 0.000781462 0.000006768 0.000438361 23 1 0.000780411 -0.000006988 0.000437923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179879 RMS 0.001575359 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 = 0.004207149 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 4.89527 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395600 -0.001454 0.395660 2 6 0 -0.884627 -0.670701 -1.187745 3 6 0 -0.885337 0.674154 -1.185711 4 1 0 -2.206272 -0.002985 1.475693 5 1 0 -0.396464 -1.447398 -1.734640 6 1 0 -0.398057 1.453013 -1.730317 7 1 0 -3.450642 -0.001533 0.089657 8 8 0 -1.747340 1.165578 -0.187962 9 8 0 -1.746143 -1.166039 -0.191504 10 6 0 2.064584 -0.727761 -0.672800 11 6 0 1.423785 -1.418734 0.283779 12 6 0 1.420587 1.418821 0.290071 13 6 0 2.062894 0.733552 -0.669596 14 1 0 2.573016 -1.218183 -1.499087 15 1 0 2.570081 1.228774 -1.493780 16 6 0 0.779957 -0.774678 1.475474 17 1 0 -0.262189 -1.152683 1.561836 18 1 0 1.304455 -1.138773 2.384663 19 6 0 0.778533 0.768020 1.479058 20 1 0 -0.264232 1.143700 1.567758 21 1 0 1.302868 1.128859 2.389648 22 1 0 1.347547 2.505395 0.271570 23 1 0 1.353348 -2.505387 0.260518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288691 0.000000 3 C 2.288685 1.344858 0.000000 4 H 1.096502 3.047375 3.047369 0.000000 5 H 3.259674 1.068014 2.245285 3.958278 0.000000 6 H 3.259667 2.245283 1.068015 3.958291 2.900414 7 H 1.098522 2.943463 2.943452 1.862673 3.840129 8 O 1.456990 2.261805 1.407142 2.084204 3.323360 9 O 1.456988 1.407148 2.261802 2.084217 2.069315 10 C 4.643529 2.994373 3.306127 4.835445 2.775272 11 C 4.075401 2.837904 3.445522 4.074593 2.718113 12 C 4.073280 3.444424 2.837207 4.072019 3.951751 13 C 4.642539 3.305796 2.993654 4.834307 3.455329 14 H 5.455056 3.514536 3.954662 5.759133 2.987613 15 H 5.453571 3.954323 3.513178 5.757478 4.002536 16 C 3.442097 3.142354 3.457489 3.084327 3.484444 17 H 2.690118 2.860058 3.357777 2.260240 3.312346 18 H 4.352015 4.215836 4.563932 3.800190 4.467329 19 C 3.441070 3.456568 3.142972 3.082778 4.076340 20 H 2.688479 3.357044 2.861440 2.257184 4.199655 21 H 4.351122 4.563036 4.216419 3.798743 5.151172 22 H 4.506755 4.147263 3.234638 4.513481 4.763510 23 H 4.510271 3.236057 4.148828 4.517694 2.856892 6 7 8 9 10 6 H 0.000000 7 H 3.840088 0.000000 8 O 2.069309 2.083376 0.000000 9 O 3.323358 2.083373 2.331620 0.000000 10 C 3.455245 5.614843 4.283755 3.865924 0.000000 11 C 3.952546 5.079978 4.117916 3.215305 1.342799 12 C 2.718566 5.078035 3.213784 4.116017 2.439193 13 C 2.774713 5.613901 3.864776 4.283197 1.461317 14 H 4.002003 6.347345 5.105569 4.513050 1.087091 15 H 2.985981 6.345867 4.511017 5.104982 2.181184 16 C 4.077673 4.518430 3.594279 3.051747 2.503507 17 H 4.200759 3.695766 3.262177 2.297063 3.253925 18 H 5.152569 5.401047 4.608892 3.992935 3.177232 19 C 3.486211 4.517584 3.052383 3.592402 2.919209 20 H 3.315250 3.694529 2.298400 3.259748 3.734414 21 H 4.469042 5.400333 3.993644 4.607100 3.661398 22 H 2.856956 5.416677 3.403616 4.823358 3.443730 23 H 4.764427 5.420036 4.826114 3.406614 2.129998 11 12 13 14 15 11 C 0.000000 12 C 2.837563 0.000000 13 C 2.439204 1.342800 0.000000 14 H 2.130625 3.388653 2.181181 0.000000 15 H 3.388659 2.130629 1.087090 2.446965 0.000000 16 C 1.499820 2.574301 2.919248 3.501395 4.004352 17 H 2.132304 3.325921 3.734057 4.172760 4.798946 18 H 2.122812 3.307883 3.661875 4.086449 4.716928 19 C 2.574284 1.499822 2.503495 4.004313 3.501387 20 H 3.326270 2.132321 3.254150 4.799376 4.172959 21 H 3.307497 2.122772 3.176929 4.716369 4.086175 22 H 3.924888 1.089183 2.130010 4.301399 2.498162 23 H 1.089182 3.924895 3.443732 2.498138 4.301390 16 17 18 19 20 16 C 0.000000 17 H 1.111942 0.000000 18 H 1.110985 1.769637 0.000000 19 C 1.542704 2.186105 2.175448 0.000000 20 H 2.186098 2.296392 2.887525 1.111918 0.000000 21 H 2.175455 2.887925 2.267638 1.110993 1.769612 22 H 3.539834 4.199711 4.212717 2.190953 2.476318 23 H 2.190947 2.476529 2.526266 3.539837 4.200152 21 22 23 21 H 0.000000 22 H 2.526480 0.000000 23 H 4.212302 5.010797 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): 1.7804988 0.9724070 0.9261830 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 374.8277314047 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000297 0.000000 0.000202 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) = -0.508992772713E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=5.34D-07 Max=5.58D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.05D-07 Max=9.61D-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 -0.001407791 -0.000001492 0.000183253 2 6 -0.004006307 0.000010230 -0.002373452 3 6 -0.004006230 -0.000007572 -0.002373138 4 1 0.000058133 0.000000047 -0.000024694 5 1 -0.000334741 0.000001340 -0.000200841 6 1 -0.000334559 -0.000001083 -0.000200638 7 1 -0.000158430 -0.000000445 0.000190762 8 8 -0.003324112 -0.000032136 -0.001441603 9 8 -0.003323114 0.000031887 -0.001440847 10 6 0.001044213 -0.000044449 0.000265326 11 6 0.004553470 -0.000169365 0.002339636 12 6 0.004559375 0.000168519 0.002343143 13 6 0.001045524 0.000043857 0.000266479 14 1 0.000025045 0.000002800 -0.000017926 15 1 0.000025102 -0.000002846 -0.000017902 16 6 0.002053659 -0.000015233 0.000909108 17 1 0.000159128 0.000034987 -0.000219412 18 1 -0.000098732 -0.000008976 0.000186319 19 6 0.002059166 0.000015761 0.000912911 20 1 0.000159639 -0.000033000 -0.000218798 21 1 -0.000097678 0.000007369 0.000186865 22 1 0.000675095 -0.000005237 0.000372887 23 1 0.000674145 0.000005035 0.000372564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559375 RMS 0.001416357 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 = 0.004261572 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 5.15293 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400239 -0.001459 0.396216 2 6 0 -0.897378 -0.670657 -1.195171 3 6 0 -0.898087 0.674118 -1.193136 4 1 0 -2.203889 -0.002984 1.475029 5 1 0 -0.409098 -1.447299 -1.742041 6 1 0 -0.410685 1.452923 -1.737709 7 1 0 -3.457228 -0.001550 0.097051 8 8 0 -1.755619 1.165530 -0.191578 9 8 0 -1.754420 -1.165991 -0.195119 10 6 0 2.068229 -0.727816 -0.671940 11 6 0 1.438199 -1.419196 0.291187 12 6 0 1.435020 1.419281 0.297490 13 6 0 2.066544 0.733605 -0.668733 14 1 0 2.574350 -1.218118 -1.499749 15 1 0 2.571418 1.228708 -1.494441 16 6 0 0.786773 -0.774663 1.478393 17 1 0 -0.256845 -1.151647 1.554014 18 1 0 1.301815 -1.139399 2.392471 19 6 0 0.785367 0.768007 1.481989 20 1 0 -0.258865 1.142736 1.559963 21 1 0 1.300269 1.129421 2.397475 22 1 0 1.372619 2.506612 0.285391 23 1 0 1.378388 -2.506609 0.274320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288871 0.000000 3 C 2.288865 1.344777 0.000000 4 H 1.096537 3.046757 3.046751 0.000000 5 H 3.259944 1.068015 2.245176 3.956875 0.000000 6 H 3.259937 2.245175 1.068015 3.956884 2.900225 7 H 1.098510 2.944550 2.944539 1.862709 3.842335 8 O 1.457017 2.261716 1.407112 2.084214 3.323240 9 O 1.457015 1.407118 2.261713 2.084227 2.069297 10 C 4.651426 3.011953 3.322062 4.835892 2.792834 11 C 4.093240 2.867837 3.470362 4.083129 2.747237 12 C 4.091144 3.469287 2.867162 4.080575 3.972120 13 C 4.650439 3.321735 3.011241 4.834757 3.469457 14 H 5.460904 3.527800 3.966407 5.758248 3.002032 15 H 5.459420 3.966067 3.526446 5.756594 4.013202 16 C 3.453403 3.161507 3.474879 3.088617 3.500534 17 H 2.693988 2.863504 3.360275 2.262001 3.312789 18 H 4.357195 4.234069 4.580938 3.797776 4.485111 19 C 3.452400 3.473985 3.162140 3.087090 4.090073 20 H 2.692392 3.359592 2.864919 2.258984 4.199295 21 H 4.356339 4.580069 4.234684 3.796363 5.166915 22 H 4.531795 4.176122 3.271114 4.528214 4.787318 23 H 4.535268 3.272496 4.177654 4.532389 2.895334 6 7 8 9 10 6 H 0.000000 7 H 3.842299 0.000000 8 O 2.069291 2.083472 0.000000 9 O 3.323239 2.083469 2.331524 0.000000 10 C 3.469366 5.625788 4.293870 3.877113 0.000000 11 C 3.972891 5.100256 4.136949 3.239355 1.342594 12 C 2.747689 5.098335 3.237863 4.135072 2.439420 13 C 2.792274 5.624850 3.875973 4.293314 1.461425 14 H 4.012670 6.356865 5.112897 4.521396 1.087116 15 H 3.000398 6.355388 4.519369 5.112308 2.181213 16 C 4.091376 4.529608 3.607895 3.067807 2.503649 17 H 4.200345 3.699719 3.265383 2.302695 3.246610 18 H 5.168286 5.404826 4.619298 4.004610 3.185500 19 C 3.502301 4.528784 3.068462 3.606044 2.919355 20 H 3.315707 3.698517 2.304059 3.263008 3.727697 21 H 4.486843 5.404148 4.005365 4.617530 3.668842 22 H 2.895405 5.445528 3.436841 4.847399 3.444108 23 H 4.788208 5.448846 4.850120 3.439784 2.129647 11 12 13 14 15 11 C 0.000000 12 C 2.838486 0.000000 13 C 2.439430 1.342595 0.000000 14 H 2.130427 3.388806 2.181210 0.000000 15 H 3.388812 2.130431 1.087114 2.446833 0.000000 16 C 1.499746 2.574518 2.919390 3.501630 4.004522 17 H 2.130608 3.324294 3.727321 4.164799 4.791476 18 H 2.124213 3.309612 3.669322 4.095719 4.725241 19 C 2.574502 1.499749 2.503639 4.004487 3.501623 20 H 3.324652 2.130625 3.246845 4.791928 4.165006 21 H 3.309218 2.124173 3.185197 4.724677 4.095447 22 H 3.926361 1.089188 2.129657 4.301685 2.497591 23 H 1.089187 3.926366 3.444110 2.497570 4.301677 16 17 18 19 20 16 C 0.000000 17 H 1.112193 0.000000 18 H 1.110784 1.769910 0.000000 19 C 1.542675 2.185513 2.175752 0.000000 20 H 2.185504 2.294392 2.887374 1.112169 0.000000 21 H 2.175758 2.887785 2.268826 1.110791 1.769887 22 H 3.540231 4.200883 4.211674 2.190767 2.479200 23 H 2.190762 2.479420 2.522239 3.540233 4.201332 21 22 23 21 H 0.000000 22 H 2.522457 0.000000 23 H 4.211247 5.013237 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): 1.7765542 0.9642634 0.9197209 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 374.3049836995 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000327 0.000000 0.000210 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) = -0.517635488036E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=6.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.89D-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=5.19D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.02D-07 Max=9.46D-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 -0.001330999 -0.000001370 0.000143444 2 6 -0.003531249 0.000007342 -0.002004655 3 6 -0.003531065 -0.000005236 -0.002004230 4 1 0.000056216 0.000000046 -0.000029431 5 1 -0.000299495 0.000001254 -0.000174041 6 1 -0.000299325 -0.000001037 -0.000173850 7 1 -0.000146679 -0.000000413 0.000180066 8 8 -0.003183821 -0.000018000 -0.001398044 9 8 -0.003182969 0.000017875 -0.001397605 10 6 0.001067078 -0.000036682 0.000301258 11 6 0.003986272 -0.000113667 0.002000656 12 6 0.003991544 0.000112983 0.002003437 13 6 0.001068270 0.000036111 0.000302211 14 1 0.000036401 0.000002170 -0.000008206 15 1 0.000036453 -0.000002223 -0.000008189 16 6 0.001953976 -0.000013726 0.000835824 17 1 0.000156672 0.000030614 -0.000173699 18 1 -0.000059233 -0.000007826 0.000156214 19 6 0.001959200 0.000014339 0.000839256 20 1 0.000157158 -0.000028867 -0.000173078 21 1 -0.000058199 0.000006488 0.000156690 22 1 0.000577321 -0.000012465 0.000313103 23 1 0.000576474 0.000012289 0.000312871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991544 RMS 0.001272116 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 = 0.004229053 at pt 71 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 5.41058 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.405168 -0.001464 0.396693 2 6 0 -0.909999 -0.670620 -1.202201 3 6 0 -0.910707 0.674089 -1.200164 4 1 0 -2.201350 -0.002983 1.474165 5 1 0 -0.421751 -1.447199 -1.749197 6 1 0 -0.423331 1.452831 -1.744857 7 1 0 -3.464171 -0.001568 0.104814 8 8 0 -1.764492 1.165509 -0.195486 9 8 0 -1.763290 -1.165971 -0.199027 10 6 0 2.072401 -0.727859 -0.670841 11 6 0 1.452338 -1.419540 0.298278 12 6 0 1.449178 1.419622 0.304591 13 6 0 2.070721 0.733647 -0.667632 14 1 0 2.576342 -1.218064 -1.500064 15 1 0 2.573412 1.228652 -1.494757 16 6 0 0.794029 -0.774649 1.481397 17 1 0 -0.250865 -1.150629 1.547130 18 1 0 1.300405 -1.140001 2.399833 19 6 0 0.792642 0.767997 1.485006 20 1 0 -0.252860 1.141788 1.553108 21 1 0 1.298903 1.129963 2.404854 22 1 0 1.396604 2.507521 0.298363 23 1 0 1.402341 -2.507522 0.287276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289053 0.000000 3 C 2.289048 1.344711 0.000000 4 H 1.096580 3.045696 3.045689 0.000000 5 H 3.260205 1.068019 2.245078 3.955097 0.000000 6 H 3.260198 2.245077 1.068019 3.955104 2.900034 7 H 1.098491 2.946136 2.946126 1.862751 3.844935 8 O 1.457042 2.261638 1.407061 2.084215 3.323133 9 O 1.457040 1.407067 2.261636 2.084228 2.069261 10 C 4.660033 3.029906 3.338350 4.836470 2.810889 11 C 4.111080 2.897060 3.494653 4.091306 2.775811 12 C 4.109008 3.493601 2.896406 4.088773 3.992127 13 C 4.659051 3.338026 3.029200 4.835339 3.484004 14 H 5.467471 3.541608 3.978655 5.757499 3.017140 15 H 5.465988 3.978313 3.540256 5.755847 4.024416 16 C 3.465438 3.180603 3.492240 3.093189 3.516701 17 H 2.699093 2.867697 3.363423 2.264245 3.314049 18 H 4.363497 4.252159 4.597817 3.796309 4.502737 19 C 3.464460 3.491374 3.181251 3.091685 4.103890 20 H 2.697545 3.362794 2.869149 2.261271 4.199595 21 H 4.362680 4.596977 4.252806 3.794934 5.182524 22 H 4.556111 4.203890 3.306168 4.542072 4.810273 23 H 4.559541 3.307516 4.205392 4.546208 2.932374 6 7 8 9 10 6 H 0.000000 7 H 3.844902 0.000000 8 O 2.069254 2.083545 0.000000 9 O 3.323132 2.083543 2.331484 0.000000 10 C 3.483906 5.637621 4.304945 3.889355 0.000000 11 C 3.992875 5.120560 4.156234 3.263721 1.342420 12 C 2.776261 5.118661 3.262257 4.154380 2.439580 13 C 2.810326 5.636687 3.888223 4.304390 1.461511 14 H 4.023884 6.367362 5.121150 4.530764 1.087137 15 H 3.015506 6.365884 4.528741 5.120559 2.181235 16 C 4.105162 4.541465 3.622456 3.084937 2.503709 17 H 4.200586 3.704855 3.269904 2.310135 3.239707 18 H 5.183869 5.409652 4.630838 4.017583 3.192942 19 C 3.518466 4.540663 3.085613 3.620634 2.919426 20 H 3.316984 3.703692 2.311531 3.267588 3.721340 21 H 4.504490 5.409013 4.018385 4.629097 3.675555 22 H 2.932453 5.473584 3.469497 4.871024 3.444379 23 H 4.811137 5.476864 4.873710 3.472386 2.129359 11 12 13 14 15 11 C 0.000000 12 C 2.839171 0.000000 13 C 2.439589 1.342421 0.000000 14 H 2.130261 3.388903 2.181232 0.000000 15 H 3.388909 2.130264 1.087136 2.446723 0.000000 16 C 1.499676 2.574669 2.919457 3.501767 4.004612 17 H 2.129049 3.322686 3.720944 4.157288 4.784412 18 H 2.125502 3.311170 3.676042 4.104060 4.732747 19 C 2.574654 1.499678 2.503700 4.004581 3.501761 20 H 3.323057 2.129066 3.239953 4.784888 4.157504 21 H 3.310766 2.125463 3.192638 4.732174 4.103788 22 H 3.927457 1.089187 2.129368 4.301872 2.497131 23 H 1.089185 3.927462 3.444380 2.497112 4.301865 16 17 18 19 20 16 C 0.000000 17 H 1.112423 0.000000 18 H 1.110596 1.770214 0.000000 19 C 1.542651 2.184924 2.176049 0.000000 20 H 2.184915 2.292426 2.887237 1.112400 0.000000 21 H 2.176056 2.887659 2.269971 1.110603 1.770192 22 H 3.540525 4.201862 4.210683 2.190625 2.482005 23 H 2.190620 2.482233 2.518611 3.540524 4.202319 21 22 23 21 H 0.000000 22 H 2.518833 0.000000 23 H 4.210242 5.015059 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): 1.7729134 0.9559953 0.9130655 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 373.7760482225 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.525326545936E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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=6.08D-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=2.08D-06 Max=2.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.05D-07 Max=5.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 50 RMS=1.00D-07 Max=9.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.81D-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 -0.001259069 -0.000001254 0.000107362 2 6 -0.003107375 0.000005205 -0.001684548 3 6 -0.003107163 -0.000003574 -0.001684096 4 1 0.000051570 0.000000042 -0.000033342 5 1 -0.000266101 0.000001113 -0.000148913 6 1 -0.000265946 -0.000000935 -0.000148737 7 1 -0.000134908 -0.000000378 0.000167414 8 8 -0.003025545 -0.000007885 -0.001331993 9 8 -0.003024834 0.000007822 -0.001331813 10 6 0.001087988 -0.000029758 0.000329097 11 6 0.003471130 -0.000074378 0.001695275 12 6 0.003475816 0.000073850 0.001697480 13 6 0.001089048 0.000029219 0.000329860 14 1 0.000047106 0.000001733 0.000000192 15 1 0.000047147 -0.000001790 0.000000198 16 6 0.001843699 -0.000012093 0.000760464 17 1 0.000151342 0.000026444 -0.000133889 18 1 -0.000026049 -0.000006740 0.000130313 19 6 0.001848655 0.000012787 0.000763573 20 1 0.000151804 -0.000024915 -0.000133267 21 1 -0.000025039 0.000005632 0.000130728 22 1 0.000488736 -0.000015869 0.000259402 23 1 0.000487990 0.000015721 0.000259239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475816 RMS 0.001141234 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 = 0.004109268 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 5.66822 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410413 -0.001469 0.397081 2 6 0 -0.922487 -0.670590 -1.208829 3 6 0 -0.923195 0.674065 -1.206790 4 1 0 -2.198777 -0.002982 1.473094 5 1 0 -0.434356 -1.447102 -1.756036 6 1 0 -0.435928 1.452742 -1.751688 7 1 0 -3.471466 -0.001587 0.112845 8 8 0 -1.773936 1.165514 -0.199645 9 8 0 -1.772732 -1.165976 -0.203185 10 6 0 2.077165 -0.727894 -0.669489 11 6 0 1.466156 -1.419790 0.305009 12 6 0 1.463014 1.419870 0.311330 13 6 0 2.075489 0.733679 -0.666277 14 1 0 2.579097 -1.218017 -1.500002 15 1 0 2.576169 1.228603 -1.494695 16 6 0 0.801698 -0.774639 1.484460 17 1 0 -0.244296 -1.149636 1.541225 18 1 0 1.300252 -1.140570 2.406729 19 6 0 0.800332 0.767990 1.488081 20 1 0 -0.246264 1.140864 1.547237 21 1 0 1.298799 1.130475 2.411766 22 1 0 1.419352 2.508174 0.310387 23 1 0 1.425057 -2.508178 0.299287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289235 0.000000 3 C 2.289229 1.344657 0.000000 4 H 1.096629 3.044229 3.044221 0.000000 5 H 3.260456 1.068025 2.244990 3.952967 0.000000 6 H 3.260449 2.244988 1.068026 3.952971 2.899847 7 H 1.098464 2.948166 2.948157 1.862797 3.847891 8 O 1.457064 2.261569 1.406991 2.084209 3.323039 9 O 1.457063 1.406998 2.261567 2.084222 2.069210 10 C 4.669435 3.048291 3.355046 4.837338 2.829414 11 C 4.128910 2.925512 3.518346 4.099208 2.803676 12 C 4.126863 3.517317 2.924877 4.096696 4.011676 13 C 4.668457 3.354727 3.047591 4.836210 3.498957 14 H 5.474863 3.556058 3.991490 5.757056 3.032974 15 H 5.473381 3.991146 3.554708 5.755405 4.036206 16 C 3.478195 3.199600 3.509533 3.098134 3.532825 17 H 2.705441 2.872668 3.367250 2.267036 3.316103 18 H 4.370958 4.270094 4.614557 3.795917 4.520115 19 C 3.477245 3.508695 3.200265 3.096656 4.117691 20 H 2.703946 3.366681 2.874161 2.264109 4.200542 21 H 4.370184 4.613746 4.270775 3.794584 5.197914 22 H 4.579621 4.230457 3.339657 4.555069 4.832240 23 H 4.583011 3.340974 4.231929 4.559168 2.967769 6 7 8 9 10 6 H 0.000000 7 H 3.847862 0.000000 8 O 2.069203 2.083598 0.000000 9 O 3.323039 2.083596 2.331492 0.000000 10 C 3.498852 5.650386 4.317027 3.902699 0.000000 11 C 4.012401 5.140849 4.175723 3.288324 1.342273 12 C 2.804123 5.138971 3.286888 4.173892 2.439688 13 C 2.828848 5.649456 3.901576 4.316474 1.461578 14 H 4.035675 6.378894 5.130403 4.541240 1.087157 15 H 3.031338 6.377416 4.539223 5.129810 2.181250 16 C 4.118931 4.553994 3.637896 3.103060 2.503696 17 H 4.201472 3.711187 3.275720 2.319342 3.233311 18 H 5.199232 5.415577 4.643472 4.031814 3.199532 19 C 3.534590 4.553216 3.103756 3.636105 2.919431 20 H 3.319057 3.710067 2.320772 3.273467 3.715433 21 H 4.521889 5.414981 4.032666 4.641762 3.681510 22 H 2.967853 5.500729 3.501422 4.894133 3.444562 23 H 4.833079 5.503971 4.896785 3.504261 2.129127 11 12 13 14 15 11 C 0.000000 12 C 2.839669 0.000000 13 C 2.439695 1.342274 0.000000 14 H 2.130121 3.388955 2.181247 0.000000 15 H 3.388960 2.130123 1.087155 2.446627 0.000000 16 C 1.499610 2.574770 2.919458 3.501820 4.004633 17 H 2.127642 3.321131 3.715016 4.150336 4.777850 18 H 2.126668 3.312557 3.682005 4.111446 4.739414 19 C 2.574755 1.499613 2.503689 4.004606 3.501816 20 H 3.321515 2.127660 3.233570 4.778352 4.150563 21 H 3.312143 2.126628 3.199225 4.738830 4.111173 22 H 3.928247 1.089180 2.129136 4.301978 2.496768 23 H 1.089179 3.928250 3.444563 2.496751 4.301972 16 17 18 19 20 16 C 0.000000 17 H 1.112632 0.000000 18 H 1.110424 1.770539 0.000000 19 C 1.542634 2.184344 2.176335 0.000000 20 H 2.184334 2.290508 2.887105 1.112608 0.000000 21 H 2.176343 2.887541 2.271051 1.110432 1.770519 22 H 3.540735 4.202649 4.209770 2.190523 2.484675 23 H 2.190519 2.484913 2.515401 3.540733 4.203118 21 22 23 21 H 0.000000 22 H 2.515627 0.000000 23 H 4.209312 5.016368 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): 1.7695851 0.9476177 0.9062223 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 373.2413783991 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000385 0.000000 0.000225 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) = -0.532162069813E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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=9.83D-08 Max=9.14D-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 -0.001191969 -0.000001159 0.000074412 2 6 -0.002730138 0.000003599 -0.001407358 3 6 -0.002729897 -0.000002385 -0.001406925 4 1 0.000044597 0.000000040 -0.000036319 5 1 -0.000234998 0.000000943 -0.000125830 6 1 -0.000234864 -0.000000799 -0.000125670 7 1 -0.000123413 -0.000000342 0.000153059 8 8 -0.002852202 -0.000001234 -0.001247806 9 8 -0.002851603 0.000001205 -0.001247828 10 6 0.001104336 -0.000023458 0.000347970 11 6 0.003007445 -0.000047474 0.001423136 12 6 0.003011585 0.000047101 0.001424853 13 6 0.001105246 0.000022964 0.000348572 14 1 0.000056910 0.000001405 0.000007263 15 1 0.000056935 -0.000001460 0.000007257 16 6 0.001724071 -0.000010330 0.000683694 17 1 0.000143702 0.000022484 -0.000100069 18 1 0.000000812 -0.000005734 0.000108146 19 6 0.001728761 0.000011088 0.000686541 20 1 0.000144138 -0.000021153 -0.000099445 21 1 0.000001798 0.000004818 0.000108509 22 1 0.000409702 -0.000016414 0.000211976 23 1 0.000409048 0.000016295 0.000211863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011585 RMS 0.001022460 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 = 0.003914896 at pt 47 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 5.92587 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416008 -0.001475 0.397364 2 6 0 -0.934838 -0.670565 -1.215045 3 6 0 -0.935545 0.674045 -1.213004 4 1 0 -2.196321 -0.002981 1.471816 5 1 0 -0.446856 -1.447009 -1.762497 6 1 0 -0.448421 1.452656 -1.758139 7 1 0 -3.479106 -0.001606 0.121015 8 8 0 -1.783919 1.165537 -0.204001 9 8 0 -1.782713 -1.165999 -0.207541 10 6 0 2.082579 -0.727921 -0.667875 11 6 0 1.479611 -1.419967 0.311341 12 6 0 1.476487 1.420045 0.317671 13 6 0 2.080907 0.733704 -0.664662 14 1 0 2.582716 -1.217975 -1.499535 15 1 0 2.579789 1.228559 -1.494229 16 6 0 0.809736 -0.774631 1.487545 17 1 0 -0.237198 -1.148675 1.536310 18 1 0 1.301344 -1.141096 2.413140 19 6 0 0.808392 0.767986 1.491179 20 1 0 -0.239136 1.139971 1.542358 21 1 0 1.299944 1.130949 2.418193 22 1 0 1.440748 2.508622 0.321390 23 1 0 1.446422 -2.508630 0.310278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289412 0.000000 3 C 2.289407 1.344612 0.000000 4 H 1.096682 3.042405 3.042397 0.000000 5 H 3.260695 1.068033 2.244912 3.950522 0.000000 6 H 3.260688 2.244910 1.068034 3.950525 2.899669 7 H 1.098430 2.950570 2.950562 1.862848 3.851150 8 O 1.457084 2.261508 1.406908 2.084196 3.322957 9 O 1.457083 1.406915 2.261507 2.084208 2.069147 10 C 4.679716 3.067163 3.372201 4.838678 2.848389 11 C 4.146730 2.953137 3.541397 4.106949 2.830690 12 C 4.144706 3.540390 2.952521 4.104458 4.030675 13 C 4.678742 3.371885 3.066467 4.837553 3.514304 14 H 5.483187 3.571243 4.004996 5.757111 3.049575 15 H 5.481705 4.004649 3.569894 5.755462 4.048605 16 C 3.491659 3.218440 3.526702 3.103558 3.548786 17 H 2.713020 2.878409 3.371754 2.270449 3.318898 18 H 4.379588 4.287847 4.631126 3.796717 4.537150 19 C 3.490738 3.525894 3.219122 3.102107 4.131375 20 H 2.711583 3.371248 2.879946 2.267574 4.202104 21 H 4.378862 4.630347 4.288561 3.795431 5.212997 22 H 4.602274 4.255734 3.371469 4.567264 4.853107 23 H 4.605624 3.372757 4.257179 4.571326 3.001322 6 7 8 9 10 6 H 0.000000 7 H 3.851124 0.000000 8 O 2.069139 2.083631 0.000000 9 O 3.322958 2.083629 2.331540 0.000000 10 C 3.514192 5.664117 4.330146 3.917180 0.000000 11 C 4.031379 5.161090 4.195359 3.313080 1.342149 12 C 2.831134 5.159232 3.311671 4.193550 2.439755 13 C 2.847821 5.663190 3.916065 4.329595 1.461630 14 H 4.048078 6.391512 5.140723 4.552902 1.087174 15 H 3.047937 6.390033 4.550890 5.140126 2.181259 16 C 4.132581 4.567181 3.654124 3.122063 2.503626 17 H 4.202967 3.718709 3.282774 2.330222 3.227511 18 H 5.214288 5.422636 4.657127 4.047222 3.205261 19 C 3.550552 4.566428 3.122781 3.652366 2.919384 20 H 3.321875 3.717637 2.331690 3.280591 3.710055 21 H 4.538945 5.422087 4.048124 4.655451 3.686696 22 H 3.001410 5.526876 3.532476 4.916637 3.444677 23 H 4.853922 5.530083 4.919257 3.535266 2.128944 11 12 13 14 15 11 C 0.000000 12 C 2.840021 0.000000 13 C 2.439762 1.342149 0.000000 14 H 2.130003 3.388971 2.181256 0.000000 15 H 3.388977 2.130005 1.087173 2.446541 0.000000 16 C 1.499549 2.574833 2.919408 3.501808 4.004601 17 H 2.126401 3.319657 3.709614 4.144040 4.771878 18 H 2.127700 3.313776 3.687202 4.117870 4.745231 19 C 2.574819 1.499551 2.503621 4.004577 3.501805 20 H 3.320057 2.126420 3.227783 4.772407 4.144278 21 H 3.313348 2.127660 3.204949 4.744632 4.117593 22 H 3.928795 1.089170 2.128951 4.302021 2.496487 23 H 1.089169 3.928797 3.444678 2.496473 4.302016 16 17 18 19 20 16 C 0.000000 17 H 1.112815 0.000000 18 H 1.110271 1.770876 0.000000 19 C 1.542622 2.183778 2.176605 0.000000 20 H 2.183767 2.288655 2.886972 1.112792 0.000000 21 H 2.176613 2.887423 2.272050 1.110279 1.770857 22 H 3.540882 4.203256 4.208954 2.190455 2.487163 23 H 2.190451 2.487410 2.512613 3.540879 4.203738 21 22 23 21 H 0.000000 22 H 2.512846 0.000000 23 H 4.208478 5.017267 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): 1.7665797 0.9391490 0.8992012 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 372.7017365054 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000411 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) = -0.538230862166E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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=4.13D-04 Max=6.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.74D-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=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=9.63D-08 Max=8.96D-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 -0.001129612 -0.000001039 0.000044148 2 6 -0.002395009 0.000002404 -0.001167828 3 6 -0.002394800 -0.000001520 -0.001167387 4 1 0.000035770 0.000000036 -0.000038256 5 1 -0.000206426 0.000000763 -0.000104972 6 1 -0.000206311 -0.000000652 -0.000104834 7 1 -0.000112500 -0.000000309 0.000137341 8 8 -0.002667304 0.000002597 -0.001150019 9 8 -0.002666817 -0.000002682 -0.001150146 10 6 0.001113647 -0.000017742 0.000357754 11 6 0.002594386 -0.000029724 0.001183466 12 6 0.002598006 0.000029489 0.001184820 13 6 0.001114410 0.000017307 0.000358178 14 1 0.000065544 0.000001134 0.000013024 15 1 0.000065549 -0.000001192 0.000013001 16 6 0.001596909 -0.000008495 0.000606235 17 1 0.000134336 0.000018782 -0.000072201 18 1 0.000021505 -0.000004809 0.000089246 19 6 0.001601375 0.000009314 0.000608843 20 1 0.000134754 -0.000017623 -0.000071574 21 1 0.000022464 0.000004052 0.000089562 22 1 0.000340338 -0.000015030 0.000170837 23 1 0.000339786 0.000014937 0.000170762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667304 RMS 0.000914701 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 = 0.003671723 at pt 47 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 6.18351 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421986 -0.001480 0.397523 2 6 0 -0.947045 -0.670545 -1.220835 3 6 0 -0.947750 0.674029 -1.218792 4 1 0 -2.194158 -0.002980 1.470334 5 1 0 -0.459200 -1.446923 -1.768522 6 1 0 -0.460758 1.452576 -1.764156 7 1 0 -3.487090 -0.001625 0.129169 8 8 0 -1.794397 1.165575 -0.208496 9 8 0 -1.793190 -1.166038 -0.212036 10 6 0 2.088693 -0.727942 -0.666002 11 6 0 1.492676 -1.420090 0.317244 12 6 0 1.489571 1.420167 0.323581 13 6 0 2.087025 0.733723 -0.662788 14 1 0 2.587290 -1.217937 -1.498643 15 1 0 2.584363 1.228518 -1.493339 16 6 0 0.818086 -0.774626 1.490609 17 1 0 -0.229645 -1.147757 1.532350 18 1 0 1.303624 -1.141572 2.419054 19 6 0 0.816766 0.767986 1.494257 20 1 0 -0.231550 1.139119 1.538439 21 1 0 1.302283 1.131375 2.424121 22 1 0 1.460721 2.508914 0.331325 23 1 0 1.466365 -2.508924 0.320203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289582 0.000000 3 C 2.289576 1.344576 0.000000 4 H 1.096737 3.040284 3.040275 0.000000 5 H 3.260918 1.068043 2.244844 3.947814 0.000000 6 H 3.260912 2.244842 1.068044 3.947815 2.899502 7 H 1.098390 2.953269 2.953262 1.862901 3.854639 8 O 1.457101 2.261454 1.406815 2.084178 3.322887 9 O 1.457101 1.406822 2.261453 2.084190 2.069076 10 C 4.690955 3.086557 3.389850 4.840693 2.867793 11 C 4.164550 2.979890 3.563765 4.114676 2.856740 12 C 4.162550 3.562779 2.979290 4.112207 4.049050 13 C 4.689986 3.389538 3.085865 4.839573 3.530032 14 H 5.492546 3.587246 4.019249 5.757881 3.066981 15 H 5.491064 4.018898 3.585897 5.756232 4.061648 16 C 3.505803 3.237043 3.543675 3.109576 3.564460 17 H 2.721790 2.884860 3.376886 2.274570 3.322341 18 H 4.389370 4.305365 4.647475 3.798808 4.553744 19 C 3.504913 3.542898 3.237743 3.108154 4.144832 20 H 2.720416 3.376450 2.886447 2.271752 4.204216 21 H 4.388694 4.646730 4.306115 3.797574 5.227686 22 H 4.624054 4.279661 3.401529 4.578766 4.872792 23 H 4.627368 3.402790 4.281081 4.582792 3.032890 6 7 8 9 10 6 H 0.000000 7 H 3.854616 0.000000 8 O 2.069068 2.083646 0.000000 9 O 3.322888 2.083645 2.331616 0.000000 10 C 3.529914 5.678837 4.344319 3.932814 0.000000 11 C 4.049733 5.181263 4.215082 3.337903 1.342043 12 C 2.857180 5.179425 3.336521 4.213295 2.439793 13 C 2.867221 5.677913 3.931707 4.343770 1.461669 14 H 4.061124 6.405254 5.152164 4.565814 1.087191 15 H 3.065340 6.403775 4.563806 5.151563 2.181263 16 C 4.146005 4.581003 3.671022 3.141809 2.503516 17 H 4.205008 3.727396 3.290972 2.342625 3.222373 18 H 5.228948 5.430838 4.671690 4.063680 3.210140 19 C 3.566228 4.580277 3.142549 3.669299 2.919301 20 H 3.325346 3.726376 2.344136 3.288865 3.705268 21 H 4.555562 5.430339 4.064636 4.670052 3.691119 22 H 3.032980 5.551982 3.562550 4.938466 3.444742 23 H 4.873586 5.555157 4.941056 3.565294 2.128801 11 12 13 14 15 11 C 0.000000 12 C 2.840265 0.000000 13 C 2.439800 1.342043 0.000000 14 H 2.129904 3.388964 2.181260 0.000000 15 H 3.388970 2.129906 1.087190 2.446462 0.000000 16 C 1.499493 2.574870 2.919321 3.501747 4.004530 17 H 2.125332 3.318292 3.704802 4.138474 4.766563 18 H 2.128595 3.314829 3.691639 4.123346 4.750204 19 C 2.574857 1.499496 2.503512 4.004509 3.501745 20 H 3.318709 2.125353 3.222660 4.767121 4.138725 21 H 3.314386 2.128555 3.209821 4.749588 4.123064 22 H 3.929159 1.089158 2.128807 4.302018 2.496274 23 H 1.089156 3.929161 3.444743 2.496262 4.302014 16 17 18 19 20 16 C 0.000000 17 H 1.112974 0.000000 18 H 1.110139 1.771214 0.000000 19 C 1.542616 2.183231 2.176854 0.000000 20 H 2.183219 2.286886 2.886832 1.112950 0.000000 21 H 2.176863 2.887301 2.272954 1.110147 1.771196 22 H 3.540982 4.203694 4.208247 2.190416 2.489427 23 H 2.190412 2.489684 2.510242 3.540978 4.204193 21 22 23 21 H 0.000000 22 H 2.510481 0.000000 23 H 4.207752 5.017854 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): 1.7639098 0.9306112 0.8920166 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 372.1581909813 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000434 0.000000 0.000234 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) = -0.543614389210E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=9.43D-08 Max=8.78D-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 -0.001071832 -0.000000939 0.000016322 2 6 -0.002097728 0.000001482 -0.000961127 3 6 -0.002097545 -0.000000890 -0.000960725 4 1 0.000025609 0.000000031 -0.000039063 5 1 -0.000180471 0.000000589 -0.000086384 6 1 -0.000180376 -0.000000508 -0.000086264 7 1 -0.000102464 -0.000000273 0.000120663 8 8 -0.002474793 0.000004343 -0.001043147 9 8 -0.002474382 -0.000004481 -0.001043347 10 6 0.001113920 -0.000012681 0.000358901 11 6 0.002230654 -0.000018527 0.000975090 12 6 0.002233788 0.000018419 0.000976131 13 6 0.001114521 0.000012313 0.000359162 14 1 0.000072754 0.000000900 0.000017517 15 1 0.000072739 -0.000000954 0.000017480 16 6 0.001464511 -0.000006716 0.000528890 17 1 0.000123831 0.000015400 -0.000050106 18 1 0.000036349 -0.000003964 0.000073158 19 6 0.001468768 0.000007575 0.000531302 20 1 0.000124232 -0.000014389 -0.000049473 21 1 0.000037285 0.000003335 0.000073433 22 1 0.000280545 -0.000012557 0.000135818 23 1 0.000280085 0.000012492 0.000135770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474793 RMS 0.000817008 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 = 0.003416294 at pt 47 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 6.44115 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428388 -0.001485 0.397538 2 6 0 -0.959097 -0.670530 -1.226184 3 6 0 -0.959802 0.674016 -1.224139 4 1 0 -2.192484 -0.002980 1.468658 5 1 0 -0.471344 -1.446844 -1.774061 6 1 0 -0.472896 1.452502 -1.769687 7 1 0 -3.495418 -0.001644 0.137133 8 8 0 -1.805319 1.165622 -0.213063 9 8 0 -1.804110 -1.166085 -0.216605 10 6 0 2.095543 -0.727958 -0.663880 11 6 0 1.505340 -1.420174 0.322697 12 6 0 1.502252 1.420250 0.329040 13 6 0 2.093879 0.733737 -0.660665 14 1 0 2.592896 -1.217902 -1.497315 15 1 0 2.589968 1.228480 -1.492015 16 6 0 0.826679 -0.774622 1.493600 17 1 0 -0.221725 -1.146890 1.529264 18 1 0 1.306987 -1.141994 2.424462 19 6 0 0.825384 0.767988 1.497263 20 1 0 -0.223594 1.138318 1.535401 21 1 0 1.305711 1.131750 2.429541 22 1 0 1.479253 2.509094 0.340177 23 1 0 1.484870 -2.509106 0.329048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289740 0.000000 3 C 2.289734 1.344548 0.000000 4 H 1.096791 3.037933 3.037924 0.000000 5 H 3.261124 1.068053 2.244784 3.944907 0.000000 6 H 3.261118 2.244782 1.068054 3.944906 2.899350 7 H 1.098345 2.956174 2.956167 1.862954 3.858275 8 O 1.457116 2.261406 1.406716 2.084157 3.322828 9 O 1.457116 1.406724 2.261405 2.084168 2.069000 10 C 4.703225 3.106495 3.408013 4.843602 2.887596 11 C 4.182403 3.005736 3.585423 4.122567 2.881733 12 C 4.180425 3.584455 3.005152 4.120119 4.066737 13 C 4.702259 3.407703 3.105807 4.842486 3.546118 14 H 5.503039 3.604135 4.034309 5.759592 3.085219 15 H 5.501556 4.033952 3.602784 5.757944 4.075358 16 C 3.520590 3.255312 3.560361 3.116312 3.579715 17 H 2.731688 2.891908 3.382556 2.279494 3.326296 18 H 4.400252 4.322573 4.663530 3.802264 4.569792 19 C 3.519733 3.559617 3.256032 3.114922 4.157950 20 H 2.730385 3.382195 2.893550 2.276739 4.206778 21 H 4.399632 4.662821 4.323360 3.801089 5.241884 22 H 4.644993 4.302214 3.429808 4.589732 4.891246 23 H 4.648273 3.431047 4.303612 4.593725 3.062391 6 7 8 9 10 6 H 0.000000 7 H 3.858256 0.000000 8 O 2.068992 2.083646 0.000000 9 O 3.322829 2.083645 2.331710 0.000000 10 C 3.545996 5.694558 4.359541 3.949595 0.000000 11 C 4.067401 5.201369 4.234836 3.362717 1.341953 12 C 2.882170 5.199549 3.361359 4.233070 2.439811 13 C 2.887020 5.693637 3.948495 4.358994 1.461699 14 H 4.074841 6.420146 5.164764 4.580018 1.087208 15 H 3.083573 6.418664 4.578014 5.164158 2.181264 16 C 4.159088 4.595435 3.688449 3.162134 2.503380 17 H 4.207493 3.737203 3.300179 2.356347 3.217937 18 H 5.243117 5.440163 4.687011 4.081022 3.214203 19 C 3.581487 4.594738 3.162898 3.686763 2.919194 20 H 3.329334 3.736241 2.357906 3.298155 3.701110 21 H 4.571634 5.439720 4.082035 4.685416 3.694807 22 H 3.062483 5.576055 3.591574 4.959579 3.444771 23 H 4.892021 5.579199 4.962141 3.594277 2.128689 11 12 13 14 15 11 C 0.000000 12 C 2.840432 0.000000 13 C 2.439818 1.341953 0.000000 14 H 2.129821 3.388942 2.181261 0.000000 15 H 3.388947 2.129822 1.087207 2.446390 0.000000 16 C 1.499443 2.574891 2.919212 3.501656 4.004435 17 H 2.124439 3.317053 3.700617 4.133681 4.761945 18 H 2.129352 3.315722 3.695345 4.127912 4.754364 19 C 2.574878 1.499446 2.503378 4.004417 3.501655 20 H 3.317490 2.124461 3.218240 4.762537 4.133945 21 H 3.315261 2.129311 3.213875 4.753726 4.127623 22 H 3.929394 1.089144 2.128695 4.301986 2.496114 23 H 1.089143 3.929394 3.444772 2.496103 4.301983 16 17 18 19 20 16 C 0.000000 17 H 1.113106 0.000000 18 H 1.110028 1.771543 0.000000 19 C 1.542615 2.182709 2.177079 0.000000 20 H 2.182695 2.285216 2.886682 1.113083 0.000000 21 H 2.177088 2.887171 2.273751 1.110036 1.771526 22 H 3.541050 4.203983 4.207656 2.190398 2.491441 23 H 2.190395 2.491710 2.508266 3.541044 4.204501 21 22 23 21 H 0.000000 22 H 2.508513 0.000000 23 H 4.207137 5.018216 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): 1.7615898 0.9220286 0.8846859 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 371.6120864617 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000452 0.000000 0.000235 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) = -0.548386855389E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=9.24D-08 Max=8.62D-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 -0.001018376 -0.000000848 -0.000009175 2 6 -0.001834277 0.000000772 -0.000783014 3 6 -0.001834136 -0.000000426 -0.000782666 4 1 0.000014656 0.000000026 -0.000038698 5 1 -0.000157092 0.000000431 -0.000069990 6 1 -0.000157014 -0.000000375 -0.000069886 7 1 -0.000093535 -0.000000240 0.000103475 8 8 -0.002278757 0.000004661 -0.000931529 9 8 -0.002278396 -0.000004864 -0.000931760 10 6 0.001103856 -0.000008404 0.000352368 11 6 0.001914282 -0.000011815 0.000796286 12 6 0.001916950 0.000011816 0.000797057 13 6 0.001104298 0.000008107 0.000352485 14 1 0.000078347 0.000000695 0.000020819 15 1 0.000078309 -0.000000746 0.000020767 16 6 0.001329421 -0.000005110 0.000452561 17 1 0.000112716 0.000012394 -0.000033444 18 1 0.000045838 -0.000003198 0.000059474 19 6 0.001333490 0.000005997 0.000454815 20 1 0.000113102 -0.000011506 -0.000032802 21 1 0.000046758 0.000002670 0.000059710 22 1 0.000229967 -0.000009696 0.000106585 23 1 0.000229591 0.000009655 0.000106560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278757 RMS 0.000728560 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 = 0.003183418 at pt 47 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 6.69880 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.435257 -0.001491 0.397385 2 6 0 -0.970983 -0.670517 -1.231071 3 6 0 -0.971687 0.674006 -1.229024 4 1 0 -2.191511 -0.002980 1.466801 5 1 0 -0.483248 -1.446774 -1.779068 6 1 0 -0.484794 1.452435 -1.774685 7 1 0 -3.504096 -0.001663 0.144715 8 8 0 -1.816625 1.165673 -0.217634 9 8 0 -1.815414 -1.166137 -0.221177 10 6 0 2.103151 -0.727969 -0.661526 11 6 0 1.517610 -1.420231 0.327690 12 6 0 1.514538 1.420307 0.334037 13 6 0 2.101489 0.733747 -0.658311 14 1 0 2.599591 -1.217872 -1.495551 15 1 0 2.596659 1.228446 -1.490256 16 6 0 0.835436 -0.774620 1.496461 17 1 0 -0.213532 -1.146079 1.526923 18 1 0 1.311282 -1.142360 2.429359 19 6 0 0.834169 0.767993 1.500139 20 1 0 -0.215362 1.137573 1.533112 21 1 0 1.310078 1.132071 2.434450 22 1 0 1.496387 2.509199 0.347966 23 1 0 1.501978 -2.509211 0.336832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289883 0.000000 3 C 2.289878 1.344525 0.000000 4 H 1.096843 3.035426 3.035417 0.000000 5 H 3.261308 1.068064 2.244734 3.941874 0.000000 6 H 3.261302 2.244732 1.068065 3.941871 2.899213 7 H 1.098298 2.959191 2.959186 1.863006 3.861969 8 O 1.457129 2.261362 1.406615 2.084133 3.322777 9 O 1.457129 1.406623 2.261362 2.084144 2.068924 10 C 4.716589 3.126976 3.426691 4.847629 2.907755 11 C 4.200338 3.030660 3.606353 4.130830 2.905608 12 C 4.198381 3.605403 3.030089 4.128402 4.083689 13 C 4.715626 3.426382 3.126290 4.846516 3.562532 14 H 5.514752 3.621953 4.050218 5.762478 3.104299 15 H 5.513267 4.049852 3.620599 5.760830 4.089748 16 C 3.535977 3.273136 3.576657 3.123895 3.594413 17 H 2.742627 2.899383 3.388620 2.285321 3.330576 18 H 4.412149 4.339369 4.679199 3.807134 4.585179 19 C 3.535155 3.575947 3.273878 3.122539 4.170609 20 H 2.741400 3.388342 2.901088 2.282635 4.209649 21 H 4.411591 4.678527 4.340198 3.806023 5.255492 22 H 4.665172 4.323409 3.456330 4.600373 4.908457 23 H 4.668420 3.457550 4.324788 4.604333 3.089809 6 7 8 9 10 6 H 0.000000 7 H 3.861952 0.000000 8 O 2.068916 2.083633 0.000000 9 O 3.322778 2.083632 2.331813 0.000000 10 C 3.562407 5.711283 4.375792 3.967499 0.000000 11 C 4.084337 5.221431 4.254573 3.387457 1.341876 12 C 2.906041 5.219629 3.386123 4.252827 2.439816 13 C 2.907175 5.710364 3.966405 4.375246 1.461721 14 H 4.089240 6.436197 5.178544 4.595538 1.087224 15 H 3.102648 6.434710 4.593537 5.177931 2.181262 16 C 4.171711 4.610447 3.706249 3.182856 2.503234 17 H 4.210281 3.748066 3.310224 2.371135 3.214209 18 H 5.256695 5.450565 4.702913 4.099041 3.217506 19 C 3.596192 4.609781 3.183646 3.704602 2.919077 20 H 3.333654 3.747168 2.372750 3.308289 3.697592 21 H 4.587049 5.450184 4.100116 4.701364 3.697807 22 H 3.089899 5.599157 3.619532 4.979964 3.444778 23 H 4.909216 5.602274 4.982502 3.622197 2.128602 11 12 13 14 15 11 C 0.000000 12 C 2.840547 0.000000 13 C 2.439822 1.341876 0.000000 14 H 2.129751 3.388912 2.181259 0.000000 15 H 3.388917 2.129751 1.087223 2.446325 0.000000 16 C 1.499400 2.574901 2.919092 3.501549 4.004329 17 H 2.123716 3.315953 3.697068 4.129668 4.758036 18 H 2.129976 3.316467 3.698366 4.131629 4.757762 19 C 2.574889 1.499403 2.503233 4.004314 3.501549 20 H 3.316413 2.123741 3.214531 4.758664 4.129948 21 H 3.315985 2.129934 3.217167 4.757098 4.131331 22 H 3.929539 1.089132 2.128607 4.301938 2.495994 23 H 1.089130 3.929539 3.444778 2.495984 4.301936 16 17 18 19 20 16 C 0.000000 17 H 1.113214 0.000000 18 H 1.109938 1.771853 0.000000 19 C 1.542618 2.182216 2.177277 0.000000 20 H 2.182201 2.283661 2.886519 1.113190 0.000000 21 H 2.177287 2.887033 2.274437 1.109946 1.771838 22 H 3.541096 4.204143 4.207177 2.190396 2.493194 23 H 2.190393 2.493475 2.506655 3.541090 4.204685 21 22 23 21 H 0.000000 22 H 2.506912 0.000000 23 H 4.206633 5.018425 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): 1.7596367 0.9134268 0.8772292 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 371.0649917726 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.552615408542E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=2.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.50D-07 Max=4.73D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=9.05D-08 Max=8.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 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 -0.000968866 -0.000000762 -0.000032326 2 6 -0.001600949 0.000000222 -0.000629718 3 6 -0.001600841 -0.000000081 -0.000629411 4 1 0.000003450 0.000000021 -0.000037188 5 1 -0.000136173 0.000000294 -0.000055648 6 1 -0.000136114 -0.000000259 -0.000055561 7 1 -0.000085859 -0.000000207 0.000086248 8 8 -0.002083234 0.000004134 -0.000819119 9 8 -0.002082899 -0.000004409 -0.000819342 10 6 0.001083050 -0.000004982 0.000339437 11 6 0.001642477 -0.000007982 0.000644822 12 6 0.001644713 0.000008080 0.000645366 13 6 0.001083323 0.000004752 0.000339410 14 1 0.000082225 0.000000527 0.000023053 15 1 0.000082165 -0.000000573 0.000022985 16 6 0.001194265 -0.000003766 0.000378223 17 1 0.000101436 0.000009808 -0.000021713 18 1 0.000050621 -0.000002506 0.000047841 19 6 0.001198172 0.000004669 0.000380350 20 1 0.000101810 -0.000009018 -0.000021060 21 1 0.000051528 0.000002056 0.000048046 22 1 0.000187998 -0.000006953 0.000082656 23 1 0.000187702 0.000006934 0.000082651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083234 RMS 0.000648641 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 = 0.002989246 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 6.95644 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442640 -0.001496 0.397041 2 6 0 -0.982685 -0.670508 -1.235474 3 6 0 -0.983388 0.673997 -1.233424 4 1 0 -2.191461 -0.002980 1.464785 5 1 0 -0.494871 -1.446713 -1.783495 6 1 0 -0.496412 1.452375 -1.779104 7 1 0 -3.513137 -0.001681 0.151716 8 8 0 -1.828255 1.165724 -0.222141 9 8 0 -1.827042 -1.166190 -0.225686 10 6 0 2.111522 -0.727978 -0.658964 11 6 0 1.529512 -1.420271 0.332222 12 6 0 1.526456 1.420349 0.338573 13 6 0 2.109862 0.733754 -0.655750 14 1 0 2.607409 -1.217844 -1.493360 15 1 0 2.604470 1.228415 -1.488073 16 6 0 0.844271 -0.774618 1.499126 17 1 0 -0.205170 -1.145330 1.525147 18 1 0 1.316315 -1.142669 2.433748 19 6 0 0.843034 0.767999 1.502820 20 1 0 -0.206957 1.136889 1.531397 21 1 0 1.315191 1.132337 2.438849 22 1 0 1.512218 2.509256 0.354741 23 1 0 1.517787 -2.509267 0.343605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290010 0.000000 3 C 2.290005 1.344507 0.000000 4 H 1.096891 3.032842 3.032832 0.000000 5 H 3.261470 1.068075 2.244691 3.938795 0.000000 6 H 3.261465 2.244689 1.068076 3.938790 2.899092 7 H 1.098248 2.962231 2.962226 1.863057 3.865629 8 O 1.457140 2.261323 1.406516 2.084108 3.322734 9 O 1.457141 1.406524 2.261322 2.084118 2.068850 10 C 4.731100 3.147981 3.445868 4.852998 2.928213 11 C 4.218425 3.054660 3.626551 4.139692 2.928324 12 C 4.216489 3.625617 3.054101 4.137285 4.099875 13 C 4.730141 3.445559 3.147296 4.851889 3.579228 14 H 5.527758 3.640722 4.066996 5.766773 3.124212 15 H 5.526269 4.066620 3.639361 5.765124 4.104814 16 C 3.551914 3.290386 3.592444 3.132455 3.608408 17 H 2.754496 2.907062 3.394891 2.292152 3.334946 18 H 4.424951 4.355632 4.694365 3.813433 4.599780 19 C 3.551130 3.591769 3.291153 3.131137 4.182679 20 H 2.753354 3.394703 2.908839 2.289540 4.212648 21 H 4.424461 4.693734 4.356505 3.812395 5.268397 22 H 4.684717 4.343297 3.481163 4.610940 4.924444 23 H 4.687936 3.482367 4.344660 4.614872 3.115183 6 7 8 9 10 6 H 0.000000 7 H 3.865615 0.000000 8 O 2.068842 2.083610 0.000000 9 O 3.322735 2.083610 2.331917 0.000000 10 C 3.579102 5.729005 4.393035 3.986483 0.000000 11 C 4.100508 5.241497 4.274258 3.412077 1.341810 12 C 2.928751 5.239712 3.410765 4.272531 2.439813 13 C 2.927628 5.728087 3.985395 4.392488 1.461736 14 H 4.104318 6.453403 5.193506 4.612377 1.087240 15 H 3.122551 6.451911 4.610375 5.192884 2.181259 16 C 4.183745 4.626008 3.724256 3.203782 2.503088 17 H 4.213190 3.759906 3.320901 2.386696 3.211165 18 H 5.269570 5.461971 4.719189 4.117503 3.220123 19 C 3.610196 4.625377 3.204600 3.722650 2.918959 20 H 3.338073 3.759080 2.388374 3.319064 3.694693 21 H 4.601680 5.461660 4.118645 4.717690 3.700183 22 H 3.115267 5.621407 3.646455 4.999646 3.444771 23 H 4.925191 5.624501 5.002162 3.649086 2.128534 11 12 13 14 15 11 C 0.000000 12 C 2.840629 0.000000 13 C 2.439819 1.341810 0.000000 14 H 2.129692 3.388879 2.181256 0.000000 15 H 3.388885 2.129692 1.087239 2.446267 0.000000 16 C 1.499362 2.574905 2.918971 3.501439 4.004222 17 H 2.123154 3.314995 3.694135 4.126407 4.754811 18 H 2.130476 3.317074 3.700768 4.134580 4.760469 19 C 2.574894 1.499365 2.503088 4.004209 3.501439 20 H 3.315481 2.123181 3.211507 4.755479 4.126705 21 H 3.316567 2.130432 3.219769 4.759774 4.134269 22 H 3.929630 1.089120 2.128539 4.301883 2.495903 23 H 1.089119 3.929629 3.444771 2.495894 4.301882 16 17 18 19 20 16 C 0.000000 17 H 1.113297 0.000000 18 H 1.109868 1.772140 0.000000 19 C 1.542622 2.181756 2.177447 0.000000 20 H 2.181739 2.282228 2.886345 1.113274 0.000000 21 H 2.177458 2.886887 2.275012 1.109876 1.772125 22 H 3.541130 4.204196 4.206805 2.190404 2.494689 23 H 2.190402 2.494984 2.505371 3.541122 4.204765 21 22 23 21 H 0.000000 22 H 2.505640 0.000000 23 H 4.206230 5.018539 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): 1.7580697 0.9048319 0.8696675 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 370.5186413656 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.556360528054E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=5.83D-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=8.87D-08 Max=8.34D-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 -0.000922794 -0.000000680 -0.000053015 2 6 -0.001394368 -0.000000206 -0.000497877 3 6 -0.001394302 0.000000178 -0.000497621 4 1 -0.000007512 0.000000015 -0.000034642 5 1 -0.000117532 0.000000184 -0.000043168 6 1 -0.000117487 -0.000000168 -0.000043095 7 1 -0.000079468 -0.000000176 0.000069448 8 8 -0.001891964 0.000003226 -0.000709349 9 8 -0.001891635 -0.000003573 -0.000709543 10 6 0.001052018 -0.000002450 0.000321539 11 6 0.001411576 -0.000005850 0.000518046 12 6 0.001413403 0.000006028 0.000518386 13 6 0.001052118 0.000002281 0.000321379 14 1 0.000084409 0.000000394 0.000024373 15 1 0.000084324 -0.000000435 0.000024288 16 6 0.001061571 -0.000002719 0.000306843 17 1 0.000090338 0.000007657 -0.000014270 18 1 0.000051466 -0.000001911 0.000037960 19 6 0.001065342 0.000003632 0.000308876 20 1 0.000090700 -0.000006944 -0.000013602 21 1 0.000052368 0.000001517 0.000038139 22 1 0.000153826 -0.000004642 0.000063446 23 1 0.000153603 0.000004642 0.000063461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891964 RMS 0.000576617 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 = 0.002819226 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 7.21409 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450585 -0.001502 0.396482 2 6 0 -0.994183 -0.670502 -1.239362 3 6 0 -0.994886 0.673990 -1.237310 4 1 0 -2.192553 -0.002981 1.462634 5 1 0 -0.506171 -1.446661 -1.787294 6 1 0 -0.507708 1.452323 -1.782897 7 1 0 -3.522563 -0.001698 0.157940 8 8 0 -1.840148 1.165772 -0.226517 9 8 0 -1.838933 -1.166240 -0.230063 10 6 0 2.120649 -0.727983 -0.656225 11 6 0 1.541090 -1.420301 0.336303 12 6 0 1.538048 1.420380 0.342658 13 6 0 2.118989 0.733758 -0.653013 14 1 0 2.616364 -1.217821 -1.490760 15 1 0 2.613415 1.228387 -1.485483 16 6 0 0.853093 -0.774617 1.501526 17 1 0 -0.196744 -1.144642 1.523720 18 1 0 1.321857 -1.142927 2.437634 19 6 0 0.851889 0.768007 1.505238 20 1 0 -0.198485 1.136270 1.530040 21 1 0 1.320825 1.132550 2.442743 22 1 0 1.526891 2.509286 0.360578 23 1 0 1.532441 -2.509296 0.349442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290121 0.000000 3 C 2.290115 1.344494 0.000000 4 H 1.096934 3.030257 3.030247 0.000000 5 H 3.261611 1.068086 2.244657 3.935750 0.000000 6 H 3.261605 2.244655 1.068087 3.935744 2.898988 7 H 1.098198 2.965207 2.965202 1.863104 3.869169 8 O 1.457151 2.261286 1.406421 2.084083 3.322698 9 O 1.457152 1.406430 2.261285 2.084093 2.068782 10 C 4.746803 3.169469 3.465508 4.859928 2.948898 11 C 4.236753 3.077747 3.646023 4.149398 2.949854 12 C 4.234836 3.645102 3.077199 4.147009 4.115270 13 C 4.745846 3.465197 3.168784 4.858821 3.596149 14 H 5.542119 3.660439 4.084644 5.772699 3.144921 15 H 5.540624 4.084253 3.659069 5.771048 4.120532 16 C 3.568349 3.306922 3.607591 3.142116 3.621543 17 H 2.767170 2.914677 3.401138 2.300081 3.339128 18 H 4.438521 4.371216 4.708896 3.821148 4.613454 19 C 3.567606 3.606954 3.307716 3.140837 4.194025 20 H 2.766122 3.401051 2.916537 2.297551 4.215555 21 H 4.438106 4.708308 4.372138 3.820192 5.280479 22 H 4.703792 4.361958 3.504414 4.621718 4.939252 23 H 4.706988 3.505609 4.363310 4.625623 3.138594 6 7 8 9 10 6 H 0.000000 7 H 3.869156 0.000000 8 O 2.068774 2.083581 0.000000 9 O 3.322699 2.083582 2.332015 0.000000 10 C 3.596024 5.747712 4.411221 4.006491 0.000000 11 C 4.115890 5.261637 4.293869 3.436550 1.341754 12 C 2.950275 5.259868 3.435258 4.292158 2.439807 13 C 2.948307 5.746794 4.005409 4.410672 1.461746 14 H 4.120054 6.471753 5.209638 4.630518 1.087255 15 H 3.143249 6.470253 4.628514 5.209004 2.181255 16 C 4.195054 4.642089 3.742297 3.224713 2.502950 17 H 4.215998 3.772631 3.331984 2.402708 3.208750 18 H 5.281620 5.474286 4.735617 4.136151 3.222143 19 C 3.623344 4.641496 3.225563 3.740736 2.918846 20 H 3.342314 3.771886 2.404459 3.330253 3.692367 21 H 4.615390 5.474052 4.137367 4.734174 3.702014 22 H 3.138670 5.642968 3.672420 5.018678 3.444757 23 H 4.939991 5.646041 5.021176 3.675022 2.128480 11 12 13 14 15 11 C 0.000000 12 C 2.840690 0.000000 13 C 2.439812 1.341753 0.000000 14 H 2.129642 3.388848 2.181253 0.000000 15 H 3.388854 2.129642 1.087254 2.446215 0.000000 16 C 1.499330 2.574908 2.918856 3.501333 4.004120 17 H 2.122737 3.314174 3.691771 4.123837 4.752217 18 H 2.130866 3.317561 3.702629 4.136863 4.762573 19 C 2.574897 1.499333 2.502951 4.004109 3.501334 20 H 3.314691 2.122768 3.209115 4.752931 4.124154 21 H 3.317025 2.130820 3.221771 4.761840 4.136537 22 H 3.929687 1.089110 2.128484 4.301829 2.495832 23 H 1.089109 3.929686 3.444757 2.495825 4.301829 16 17 18 19 20 16 C 0.000000 17 H 1.113360 0.000000 18 H 1.109815 1.772397 0.000000 19 C 1.542629 2.181329 2.177590 0.000000 20 H 2.181311 2.280921 2.886157 1.113336 0.000000 21 H 2.177602 2.886732 2.275483 1.109824 1.772383 22 H 3.541156 4.204166 4.206526 2.190418 2.495945 23 H 2.190416 2.496256 2.504367 3.541148 4.204767 21 22 23 21 H 0.000000 22 H 2.504651 0.000000 23 H 4.205917 5.018598 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): 1.7569106 0.8962696 0.8620227 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 369.9748929792 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.559676608891E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.05D-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=4.34D-07 Max=4.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.69D-08 Max=8.16D-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 -0.000879560 -0.000000606 -0.000071074 2 6 -0.001211491 -0.000000542 -0.000384552 3 6 -0.001211465 0.000000379 -0.000384344 4 1 -0.000017790 0.000000009 -0.000031257 5 1 -0.000100969 0.000000103 -0.000032343 6 1 -0.000100938 -0.000000103 -0.000032284 7 1 -0.000074273 -0.000000147 0.000053511 8 8 -0.001708219 0.000002266 -0.000605010 9 8 -0.001707883 -0.000002678 -0.000605160 10 6 0.001012111 -0.000000766 0.000300167 11 6 0.001217180 -0.000004594 0.000412995 12 6 0.001218618 0.000004839 0.000413152 13 6 0.001012039 0.000000647 0.000299879 14 1 0.000085026 0.000000300 0.000024951 15 1 0.000084915 -0.000000337 0.000024848 16 6 0.000933614 -0.000001968 0.000239321 17 1 0.000079671 0.000005932 -0.000010367 18 1 0.000049214 -0.000001405 0.000029584 19 6 0.000937281 0.000002877 0.000241290 20 1 0.000080022 -0.000005273 -0.000009682 21 1 0.000050112 0.000001052 0.000029742 22 1 0.000126470 -0.000002892 0.000048299 23 1 0.000126315 0.000002907 0.000048335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708219 RMS 0.000511931 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 = 0.002637469 at pt 47 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 7.47174 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459139 -0.001508 0.395687 2 6 0 -1.005451 -0.670498 -1.242703 3 6 0 -1.006153 0.673984 -1.240649 4 1 0 -2.194994 -0.002982 1.460378 5 1 0 -0.517101 -1.446617 -1.790414 6 1 0 -0.518635 1.452278 -1.786010 7 1 0 -3.532397 -0.001715 0.163199 8 8 0 -1.852249 1.165814 -0.230700 9 8 0 -1.851031 -1.166286 -0.234247 10 6 0 2.130513 -0.727987 -0.653340 11 6 0 1.552397 -1.420324 0.339950 12 6 0 1.549367 1.420406 0.346305 13 6 0 2.128852 0.733761 -0.650132 14 1 0 2.626457 -1.217800 -1.487775 15 1 0 2.623492 1.228362 -1.482512 16 6 0 0.861809 -0.774616 1.503589 17 1 0 -0.188363 -1.144012 1.522401 18 1 0 1.327660 -1.143139 2.441022 19 6 0 0.860640 0.768015 1.507321 20 1 0 -0.190051 1.135712 1.528802 21 1 0 1.326731 1.132716 2.446140 22 1 0 1.540581 2.509303 0.365566 23 1 0 1.546117 -2.509310 0.354434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290214 0.000000 3 C 2.290208 1.344484 0.000000 4 H 1.096969 3.027744 3.027734 0.000000 5 H 3.261731 1.068097 2.244629 3.932817 0.000000 6 H 3.261725 2.244627 1.068098 3.932810 2.898899 7 H 1.098150 2.968045 2.968041 1.863149 3.872512 8 O 1.457160 2.261252 1.406333 2.084059 3.322667 9 O 1.457162 1.406341 2.261251 2.084067 2.068722 10 C 4.763732 3.191383 3.485561 4.868618 2.969718 11 C 4.255416 3.099937 3.664778 4.160187 2.970179 12 C 4.253517 3.663867 3.099396 4.157816 4.129852 13 C 4.762774 3.485245 3.190696 4.867513 3.613220 14 H 5.557885 3.681080 4.103142 5.780465 3.166371 15 H 5.556380 4.102731 3.679696 5.778808 4.136864 16 C 3.585225 3.322592 3.621956 3.152987 3.633652 17 H 2.780508 2.921926 3.407101 2.309191 3.342810 18 H 4.452703 4.385958 4.722640 3.830236 4.626045 19 C 3.584527 3.621360 3.323417 3.151752 4.204500 20 H 2.779565 3.407127 2.923881 2.306751 4.218125 21 H 4.452374 4.722098 4.386935 3.829371 5.291603 22 H 4.722588 4.379491 3.526213 4.633002 4.952939 23 H 4.725765 3.527404 4.380838 4.636885 3.160152 6 7 8 9 10 6 H 0.000000 7 H 3.872502 0.000000 8 O 2.068714 2.083549 0.000000 9 O 3.322668 2.083550 2.332102 0.000000 10 C 3.613100 5.767388 4.430293 4.027461 0.000000 11 C 4.130463 5.281934 4.313393 3.460861 1.341705 12 C 2.970592 5.280178 3.459587 4.311696 2.439798 13 C 2.969120 5.766469 4.026382 4.429741 1.461752 14 H 4.136408 6.491229 5.226916 4.649934 1.087271 15 H 3.164683 6.489717 4.647925 5.226267 2.181251 16 C 4.205490 4.658655 3.760203 3.245455 2.502824 17 H 4.218458 3.786138 3.343228 2.418837 3.206885 18 H 5.292712 5.487393 4.751966 4.154717 3.223663 19 C 3.635470 4.658103 3.246340 3.758688 2.918742 20 H 3.346067 3.785484 2.420672 3.341615 3.690547 21 H 4.628022 5.487247 4.156017 4.750584 3.703385 22 H 3.160214 5.664033 3.697538 5.037138 3.444740 23 H 4.953674 5.667090 5.039624 3.700118 2.128436 11 12 13 14 15 11 C 0.000000 12 C 2.840739 0.000000 13 C 2.439803 1.341705 0.000000 14 H 2.129600 3.388821 2.181249 0.000000 15 H 3.388827 2.129600 1.087270 2.446170 0.000000 16 C 1.499302 2.574910 2.918751 3.501236 4.004029 17 H 2.122448 3.313480 3.689907 4.121870 4.750178 18 H 2.131161 3.317945 3.704037 4.138587 4.764170 19 C 2.574900 1.499306 2.502826 4.004019 3.501238 20 H 3.314033 2.122481 3.207277 4.750945 4.122211 21 H 3.317375 2.131112 3.223268 4.763392 4.138241 22 H 3.929728 1.089102 2.128440 4.301778 2.495776 23 H 1.089101 3.929726 3.444741 2.495770 4.301779 16 17 18 19 20 16 C 0.000000 17 H 1.113404 0.000000 18 H 1.109778 1.772623 0.000000 19 C 1.542636 2.180937 2.177709 0.000000 20 H 2.180917 2.279734 2.885958 1.113380 0.000000 21 H 2.177721 2.886572 2.275861 1.109787 1.772610 22 H 3.541179 4.204073 4.206326 2.190435 2.496989 23 H 2.190434 2.497320 2.503597 3.541170 4.204713 21 22 23 21 H 0.000000 22 H 2.503898 0.000000 23 H 4.205677 5.018628 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): 1.7561840 0.8877655 0.8543165 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 369.4357158001 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000475 0.000000 0.000196 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) = -0.562612691182E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=4.27D-07 Max=4.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.52D-08 Max=7.96D-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 -0.000838485 -0.000000538 -0.000086313 2 6 -0.001049622 -0.000000802 -0.000287177 3 6 -0.001049626 0.000000533 -0.000287005 4 1 -0.000027028 0.000000003 -0.000027299 5 1 -0.000086277 0.000000055 -0.000022967 6 1 -0.000086260 -0.000000068 -0.000022920 7 1 -0.000070079 -0.000000122 0.000038817 8 8 -0.001534684 0.000001446 -0.000508217 9 8 -0.001534326 -0.000001912 -0.000508314 10 6 0.000965288 0.000000182 0.000276749 11 6 0.001054417 -0.000003700 0.000326586 12 6 0.001055490 0.000003996 0.000326569 13 6 0.000965039 -0.000000262 0.000276340 14 1 0.000084291 0.000000247 0.000024976 15 1 0.000084152 -0.000000279 0.000024852 16 6 0.000812318 -0.000001477 0.000176431 17 1 0.000069610 0.000004598 -0.000009216 18 1 0.000044706 -0.000000987 0.000022492 19 6 0.000815901 0.000002376 0.000178362 20 1 0.000069949 -0.000003976 -0.000008510 21 1 0.000045612 0.000000662 0.000022637 22 1 0.000104852 -0.000001690 0.000036534 23 1 0.000104761 0.000001717 0.000036592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534684 RMS 0.000454088 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 = 0.002407988 at pt 47 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 7.72938 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468346 -0.001513 0.394638 2 6 0 -1.016453 -0.670496 -1.245458 3 6 0 -1.017156 0.673979 -1.243402 4 1 0 -2.198969 -0.002984 1.458046 5 1 0 -0.527605 -1.446581 -1.792794 6 1 0 -0.529137 1.452240 -1.788385 7 1 0 -3.542666 -0.001730 0.167327 8 8 0 -1.864502 1.165849 -0.234634 9 8 0 -1.863281 -1.166325 -0.238181 10 6 0 2.141089 -0.727989 -0.650344 11 6 0 1.563490 -1.420343 0.343178 12 6 0 1.560470 1.420429 0.349533 13 6 0 2.139424 0.733762 -0.647141 14 1 0 2.637673 -1.217783 -1.484431 15 1 0 2.634688 1.228340 -1.479185 16 6 0 0.870324 -0.774614 1.505242 17 1 0 -0.180133 -1.143437 1.520935 18 1 0 1.333466 -1.143311 2.443919 19 6 0 0.869195 0.768024 1.508996 20 1 0 -0.181763 1.135214 1.527430 21 1 0 1.332654 1.132841 2.449043 22 1 0 1.553473 2.509314 0.369802 23 1 0 1.559001 -2.509317 0.358678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290293 0.000000 3 C 2.290287 1.344477 0.000000 4 H 1.096997 3.025367 3.025356 0.000000 5 H 3.261833 1.068109 2.244608 3.930063 0.000000 6 H 3.261827 2.244606 1.068110 3.930055 2.898825 7 H 1.098104 2.970683 2.970679 1.863190 3.875598 8 O 1.457170 2.261220 1.406252 2.084035 3.322642 9 O 1.457172 1.406261 2.261220 2.084043 2.068670 10 C 4.781908 3.213649 3.505959 4.879246 2.990568 11 C 4.274509 3.121240 3.682819 4.172281 2.989271 12 C 4.272623 3.681915 3.120703 4.169926 4.143594 13 C 4.780949 3.505636 3.212958 4.878141 3.630353 14 H 5.575091 3.702603 4.122454 5.790251 3.188482 15 H 5.573572 4.122019 3.701199 5.788586 4.153751 16 C 3.602477 3.337231 3.635388 3.165154 3.644556 17 H 2.794361 2.928486 3.412502 2.319545 3.345659 18 H 4.467329 4.399678 4.735430 3.840623 4.637380 19 C 3.601828 3.634835 3.338092 3.163966 4.213946 20 H 2.793533 3.412653 2.930551 2.317203 4.220090 21 H 4.467096 4.734941 4.400717 3.839862 5.301619 22 H 4.741297 4.395995 3.546691 4.645076 4.965562 23 H 4.744460 3.547884 4.397343 4.648941 3.179964 6 7 8 9 10 6 H 0.000000 7 H 3.875589 0.000000 8 O 2.068662 2.083517 0.000000 9 O 3.322643 2.083519 2.332177 0.000000 10 C 3.630241 5.788014 4.450191 4.049321 0.000000 11 C 4.144199 5.302472 4.332826 3.485005 1.341663 12 C 2.989676 5.300729 3.483747 4.331140 2.439790 13 C 2.989961 5.787093 4.048244 4.449632 1.461756 14 H 4.153323 6.511810 5.245309 4.670586 1.087287 15 H 3.186774 6.510282 4.668567 5.244639 2.181248 16 C 4.214896 4.675665 3.777808 3.265816 2.502712 17 H 4.220301 3.800313 3.354388 2.434749 3.205483 18 H 5.302695 5.501158 4.768004 4.172934 3.224781 19 C 3.646396 4.675159 3.266743 3.776342 2.918650 20 H 3.349001 3.799762 2.436682 3.352904 3.689156 21 H 4.639405 5.501111 4.174328 4.766691 3.704383 22 H 3.180007 5.684801 3.721934 5.055113 3.444724 23 H 4.966300 5.687848 5.057592 3.724498 2.128399 11 12 13 14 15 11 C 0.000000 12 C 2.840781 0.000000 13 C 2.439795 1.341662 0.000000 14 H 2.129566 3.388798 2.181246 0.000000 15 H 3.388804 2.129566 1.087286 2.446130 0.000000 16 C 1.499279 2.574913 2.918658 3.501151 4.003949 17 H 2.122265 3.312898 3.688465 4.120410 4.748606 18 H 2.131378 3.318245 3.705081 4.139859 4.765360 19 C 2.574903 1.499282 2.502714 4.003941 3.501154 20 H 3.313492 2.122302 3.205906 4.749433 4.120777 21 H 3.317635 2.131326 3.224360 4.764527 4.139491 22 H 3.929759 1.089095 2.128402 4.301734 2.495731 23 H 1.089094 3.929758 3.444724 2.495725 4.301735 16 17 18 19 20 16 C 0.000000 17 H 1.113434 0.000000 18 H 1.109754 1.772817 0.000000 19 C 1.542643 2.180577 2.177804 0.000000 20 H 2.180555 2.278661 2.885749 1.113410 0.000000 21 H 2.177818 2.886408 2.276158 1.109763 1.772804 22 H 3.541199 4.203937 4.206190 2.190454 2.497859 23 H 2.190452 2.498211 2.503012 3.541191 4.204623 21 22 23 21 H 0.000000 22 H 2.503334 0.000000 23 H 4.205493 5.018646 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): 1.7559172 0.8793454 0.8465717 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 368.9032125049 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000468 0.000000 0.000175 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) = -0.565213220158E-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=4.02D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-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=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.35D-08 Max=7.75D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.57D-08 Max=1.53D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 -0.000798893 -0.000000474 -0.000098575 2 6 -0.000906409 -0.000001002 -0.000203548 3 6 -0.000906449 0.000000653 -0.000203415 4 1 -0.000034972 -0.000000003 -0.000023087 5 1 -0.000073265 0.000000044 -0.000014843 6 1 -0.000073258 -0.000000066 -0.000014806 7 1 -0.000066607 -0.000000099 0.000025669 8 8 -0.001373362 0.000000836 -0.000420397 9 8 -0.001372974 -0.000001345 -0.000420442 10 6 0.000913822 0.000000534 0.000252594 11 6 0.000918294 -0.000002871 0.000255797 12 6 0.000919022 0.000003205 0.000255610 13 6 0.000913390 -0.000000588 0.000252068 14 1 0.000082471 0.000000233 0.000024631 15 1 0.000082306 -0.000000262 0.000024485 16 6 0.000699170 -0.000001208 0.000118767 17 1 0.000060281 0.000003604 -0.000010041 18 1 0.000038736 -0.000000649 0.000016479 19 6 0.000702695 0.000002085 0.000120684 20 1 0.000060605 -0.000003005 -0.000009309 21 1 0.000039655 0.000000341 0.000016620 22 1 0.000087887 -0.000000943 0.000027487 23 1 0.000087854 0.000000980 0.000027569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373362 RMS 0.000402640 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 = 0.002121584 at pt 47 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 7.98703 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478235 -0.001519 0.393322 2 6 0 -1.027148 -0.670496 -1.247580 3 6 0 -1.027852 0.673974 -1.245523 4 1 0 -2.204626 -0.002986 1.455671 5 1 0 -0.537616 -1.446552 -1.794371 6 1 0 -0.539147 1.452207 -1.789957 7 1 0 -3.553389 -0.001744 0.170190 8 8 0 -1.876859 1.165876 -0.238270 9 8 0 -1.875634 -1.166358 -0.241817 10 6 0 2.152346 -0.727991 -0.647268 11 6 0 1.574419 -1.420359 0.346004 12 6 0 1.571406 1.420450 0.352356 13 6 0 2.150673 0.733762 -0.644073 14 1 0 2.649994 -1.217768 -1.480750 15 1 0 2.646981 1.228320 -1.475528 16 6 0 0.878545 -0.774611 1.506412 17 1 0 -0.172159 -1.142909 1.519072 18 1 0 1.339021 -1.143453 2.446325 19 6 0 0.877461 0.768034 1.510191 20 1 0 -0.173725 1.134769 1.525678 21 1 0 1.338345 1.132930 2.451455 22 1 0 1.565743 2.509322 0.373375 23 1 0 1.571271 -2.509322 0.362264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290359 0.000000 3 C 2.290353 1.344471 0.000000 4 H 1.097019 3.023176 3.023164 0.000000 5 H 3.261921 1.068122 2.244592 3.927541 0.000000 6 H 3.261915 2.244590 1.068123 3.927532 2.898763 7 H 1.098063 2.973078 2.973075 1.863230 3.878383 8 O 1.457180 2.261190 1.406180 2.084012 3.322621 9 O 1.457182 1.406189 2.261190 2.084019 2.068629 10 C 4.801340 3.236180 3.526623 4.891951 3.011323 11 C 4.294107 3.141649 3.700135 4.185867 3.007089 12 C 4.292233 3.699234 3.141112 4.183526 4.156454 13 C 4.800377 3.526289 3.235481 4.890844 3.647445 14 H 5.593759 3.724949 4.142531 5.802206 3.211161 15 H 5.592222 4.142063 3.723519 5.800528 4.171122 16 C 3.620030 3.350668 3.647724 3.178666 3.654064 17 H 2.808572 2.934032 3.417054 2.331172 3.347336 18 H 4.482218 4.412185 4.747091 3.852206 4.647272 19 C 3.619434 3.647218 3.351570 3.177530 4.222198 20 H 2.807873 3.417349 2.936226 2.328937 4.221180 21 H 4.482094 4.746658 4.413295 3.851562 5.310366 22 H 4.760093 4.411556 3.565960 4.658191 4.977166 23 H 4.763249 3.567164 4.412912 4.662044 3.198118 6 7 8 9 10 6 H 0.000000 7 H 3.878375 0.000000 8 O 2.068621 2.083489 0.000000 9 O 3.322622 2.083491 2.332237 0.000000 10 C 3.647346 5.809567 4.470850 4.071999 0.000000 11 C 4.157058 5.323325 4.352162 3.508977 1.341627 12 C 3.007482 5.321591 3.507731 4.350483 2.439782 13 C 3.010706 5.808641 4.070923 4.470282 1.461757 14 H 4.170730 6.533473 5.264781 4.692431 1.087303 15 H 3.209424 6.531923 4.690398 5.264083 2.181245 16 C 4.223105 4.693064 3.794951 3.285616 2.502614 17 H 4.221253 3.815030 3.365226 2.450125 3.204451 18 H 5.311408 5.515430 4.783507 4.190542 3.225589 19 C 3.655933 4.692609 3.286589 3.793538 2.918570 20 H 3.350781 3.814595 2.452172 3.363885 3.688112 21 H 4.649353 5.515497 4.192045 4.782269 3.705092 22 H 3.198134 5.705457 3.745726 5.072688 3.444707 23 H 4.977914 5.708500 5.075167 3.748283 2.128366 11 12 13 14 15 11 C 0.000000 12 C 2.840818 0.000000 13 C 2.439787 1.341626 0.000000 14 H 2.129539 3.388779 2.181243 0.000000 15 H 3.388786 2.129538 1.087302 2.446095 0.000000 16 C 1.499259 2.574916 2.918576 3.501079 4.003881 17 H 2.122169 3.312409 3.687362 4.119355 4.747410 18 H 2.131534 3.318480 3.705843 4.140784 4.766235 19 C 2.574907 1.499262 2.502618 4.003874 3.501082 20 H 3.313053 2.122210 3.204910 4.748308 4.119753 21 H 3.317821 2.131478 3.225136 4.765337 4.140388 22 H 3.929786 1.089090 2.128369 4.301695 2.495692 23 H 1.089088 3.929784 3.444708 2.495687 4.301697 16 17 18 19 20 16 C 0.000000 17 H 1.113455 0.000000 18 H 1.109739 1.772981 0.000000 19 C 1.542650 2.180248 2.177882 0.000000 20 H 2.180224 2.277689 2.885531 1.113429 0.000000 21 H 2.177897 2.886243 2.276389 1.109748 1.772970 22 H 3.541219 4.203774 4.206102 2.190472 2.498589 23 H 2.190471 2.498967 2.502568 3.541210 4.204514 21 22 23 21 H 0.000000 22 H 2.502915 0.000000 23 H 4.205350 5.018659 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): 1.7561398 0.8710366 0.8388125 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 368.3796580821 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000455 0.000000 0.000150 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) = -0.567518708608E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=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=2.12D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.19D-08 Max=7.54D-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 -0.000760179 -0.000000418 -0.000107785 2 6 -0.000779866 -0.000001146 -0.000131821 3 6 -0.000779943 0.000000742 -0.000131723 4 1 -0.000041471 -0.000000007 -0.000018955 5 1 -0.000061771 0.000000072 -0.000007802 6 1 -0.000061771 -0.000000102 -0.000007773 7 1 -0.000063538 -0.000000080 0.000014274 8 8 -0.001225551 0.000000409 -0.000342344 9 8 -0.001225130 -0.000000944 -0.000342337 10 6 0.000859985 0.000000432 0.000228829 11 6 0.000804068 -0.000001953 0.000197839 12 6 0.000804468 0.000002316 0.000197480 13 6 0.000859366 -0.000000474 0.000228189 14 1 0.000079849 0.000000262 0.000024088 15 1 0.000079658 -0.000000287 0.000023916 16 6 0.000595211 -0.000001122 0.000066717 17 1 0.000051782 0.000002894 -0.000012136 18 1 0.000031986 -0.000000375 0.000011349 19 6 0.000598698 0.000001967 0.000068644 20 1 0.000052083 -0.000002307 -0.000011375 21 1 0.000032929 0.000000079 0.000011495 22 1 0.000074557 -0.000000533 0.000020560 23 1 0.000074580 0.000000575 0.000020668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225551 RMS 0.000357168 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 = 0.001819934 at pt 47 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 8.24466 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488823 -0.001524 0.391737 2 6 0 -1.037484 -0.670497 -1.249024 3 6 0 -1.038189 0.673969 -1.246965 4 1 0 -2.212063 -0.002989 1.453285 5 1 0 -0.547057 -1.446529 -1.795074 6 1 0 -0.548590 1.452178 -1.790655 7 1 0 -3.564575 -0.001756 0.171692 8 8 0 -1.889274 1.165897 -0.241568 9 8 0 -1.888045 -1.166384 -0.245115 10 6 0 2.164247 -0.727991 -0.644142 11 6 0 1.585222 -1.420373 0.348439 12 6 0 1.582211 1.420469 0.354785 13 6 0 2.162565 0.733762 -0.640956 14 1 0 2.663395 -1.217755 -1.476756 15 1 0 2.660345 1.228302 -1.471562 16 6 0 0.886379 -0.774608 1.507030 17 1 0 -0.164542 -1.142421 1.516582 18 1 0 1.344090 -1.143572 2.448235 19 6 0 0.885345 0.768044 1.510836 20 1 0 -0.166036 1.134373 1.523317 21 1 0 1.343570 1.132989 2.453370 22 1 0 1.577539 2.509331 0.376360 23 1 0 1.583076 -2.509325 0.365269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290416 0.000000 3 C 2.290409 1.344467 0.000000 4 H 1.097034 3.021205 3.021193 0.000000 5 H 3.261998 1.068136 2.244581 3.925288 0.000000 6 H 3.261992 2.244578 1.068137 3.925278 2.898711 7 H 1.098027 2.975204 2.975201 1.863269 3.880844 8 O 1.457191 2.261162 1.406117 2.083990 3.322604 9 O 1.457193 1.406126 2.261162 2.083996 2.068598 10 C 4.822018 3.258875 3.547462 4.906824 3.031849 11 C 4.314261 3.161136 3.716701 4.201075 3.023564 12 C 4.312395 3.715796 3.160596 4.198744 4.168376 13 C 4.821048 3.547111 3.258166 4.905713 3.664384 14 H 5.613896 3.748047 4.163309 5.816432 3.234295 15 H 5.612333 4.162799 3.746583 5.814737 4.188892 16 C 3.637791 3.362725 3.658801 3.193529 3.661981 17 H 2.822977 2.938250 3.420486 2.344067 3.347516 18 H 4.497186 4.423281 4.757438 3.864851 4.655522 19 C 3.637255 3.658346 3.363674 3.192450 4.229084 20 H 2.822423 3.420942 2.940593 2.341949 4.221131 21 H 4.497186 4.757068 4.424472 3.864342 5.317674 22 H 4.779113 4.426231 3.584100 4.672537 4.987771 23 H 4.782272 3.585326 4.427605 4.676385 3.214666 6 7 8 9 10 6 H 0.000000 7 H 3.880838 0.000000 8 O 2.068590 2.083466 0.000000 9 O 3.322605 2.083468 2.332284 0.000000 10 C 3.664303 5.832016 4.492206 4.095422 0.000000 11 C 4.168984 5.344541 4.371387 3.532760 1.341596 12 C 3.023943 5.342813 3.531523 4.369710 2.439775 13 C 3.031219 5.831082 4.094343 4.491623 1.461758 14 H 4.188546 6.556191 5.285289 4.715419 1.087319 15 H 3.232523 6.554613 4.713365 5.284557 2.181243 16 C 4.229945 4.710777 3.811483 3.304683 2.502530 17 H 4.221049 3.830152 3.375518 2.464673 3.203707 18 H 5.318679 5.530044 4.798263 4.207297 3.226168 19 C 3.663885 4.710380 3.305710 3.810127 2.918500 20 H 3.351083 3.829849 2.466852 3.374337 3.687343 21 H 4.657671 5.530243 4.208925 4.797111 3.705582 22 H 3.214646 5.726149 3.769011 5.089929 3.444692 23 H 4.988538 5.729196 5.092418 3.771570 2.128337 11 12 13 14 15 11 C 0.000000 12 C 2.840851 0.000000 13 C 2.439780 1.341595 0.000000 14 H 2.129518 3.388765 2.181241 0.000000 15 H 3.388771 2.129517 1.087318 2.446064 0.000000 16 C 1.499242 2.574920 2.918505 3.501019 4.003824 17 H 2.122143 3.311997 3.686524 4.118613 4.746506 18 H 2.131645 3.318665 3.706398 4.141451 4.766877 19 C 2.574911 1.499245 2.502534 4.003819 3.501023 20 H 3.312698 2.122189 3.204208 4.747485 4.119047 21 H 3.317950 2.131585 3.225677 4.765902 4.141023 22 H 3.929810 1.089085 2.128340 4.301661 2.495660 23 H 1.089084 3.929808 3.444693 2.495655 4.301664 16 17 18 19 20 16 C 0.000000 17 H 1.113469 0.000000 18 H 1.109730 1.773119 0.000000 19 C 1.542657 2.179947 2.177943 0.000000 20 H 2.179920 2.276804 2.885305 1.113443 0.000000 21 H 2.177960 2.886081 2.276567 1.109741 1.773108 22 H 3.541238 4.203598 4.206050 2.190491 2.499214 23 H 2.190490 2.499624 2.502228 3.541228 4.204403 21 22 23 21 H 0.000000 22 H 2.502604 0.000000 23 H 4.205233 5.018671 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): 1.7568824 0.8628685 0.8310657 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 367.8675247187 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.569566206243E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.21D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.41D-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=4.10D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.03D-08 Max=7.34D-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 -0.000721864 -0.000000368 -0.000113991 2 6 -0.000668355 -0.000001243 -0.000070494 3 6 -0.000668458 0.000000808 -0.000070417 4 1 -0.000046487 -0.000000011 -0.000015213 5 1 -0.000051661 0.000000144 -0.000001700 6 1 -0.000051669 -0.000000178 -0.000001677 7 1 -0.000060558 -0.000000062 0.000004735 8 8 -0.001091862 0.000000081 -0.000274289 9 8 -0.001091399 -0.000000625 -0.000274226 10 6 0.000805782 -0.000000010 0.000206366 11 6 0.000707548 -0.000000881 0.000150281 12 6 0.000707633 0.000001257 0.000149746 13 6 0.000804970 -0.000000031 0.000205609 14 1 0.000076681 0.000000333 0.000023496 15 1 0.000076464 -0.000000354 0.000023294 16 6 0.000501047 -0.000001202 0.000020474 17 1 0.000044190 0.000002415 -0.000014911 18 1 0.000025007 -0.000000143 0.000006914 19 6 0.000504514 0.000001996 0.000022429 20 1 0.000044459 -0.000001829 -0.000014118 21 1 0.000025981 -0.000000143 0.000007078 22 1 0.000063981 -0.000000349 0.000015240 23 1 0.000064057 0.000000395 0.000015375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091862 RMS 0.000317257 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 = 0.001617679 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 8.50229 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500099 -0.001530 0.389887 2 6 0 -1.047402 -0.670499 -1.249741 3 6 0 -1.048109 0.673963 -1.247682 4 1 0 -2.221320 -0.002993 1.450918 5 1 0 -0.555847 -1.446511 -1.794834 6 1 0 -0.557382 1.452153 -1.790412 7 1 0 -3.576216 -0.001767 0.171788 8 8 0 -1.901702 1.165910 -0.244498 9 8 0 -1.900466 -1.166404 -0.248044 10 6 0 2.176755 -0.727991 -0.640990 11 6 0 1.595917 -1.420385 0.350487 12 6 0 1.592904 1.420487 0.356825 13 6 0 2.175057 0.733762 -0.637817 14 1 0 2.677847 -1.217744 -1.472462 15 1 0 2.674750 1.228286 -1.467304 16 6 0 0.893739 -0.774604 1.507032 17 1 0 -0.157378 -1.141965 1.513265 18 1 0 1.348463 -1.143674 2.449639 19 6 0 0.892760 0.768054 1.510871 20 1 0 -0.158791 1.134020 1.520151 21 1 0 1.348122 1.133025 2.454778 22 1 0 1.588969 2.509339 0.378817 23 1 0 1.594527 -2.509327 0.367753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290465 0.000000 3 C 2.290458 1.344464 0.000000 4 H 1.097044 3.019471 3.019459 0.000000 5 H 3.262069 1.068151 2.244573 3.923321 0.000000 6 H 3.262062 2.244570 1.068152 3.923310 2.898668 7 H 1.097996 2.977053 2.977050 1.863309 3.882977 8 O 1.457203 2.261137 1.406062 2.083968 3.322591 9 O 1.457206 1.406072 2.261137 2.083973 2.068579 10 C 4.843905 3.281626 3.568375 4.923897 3.052006 11 C 4.334980 3.179654 3.732468 4.217967 3.038614 12 C 4.333117 3.731554 3.179103 4.215642 4.179288 13 C 4.842925 3.568003 3.280902 4.922779 3.681048 14 H 5.635481 3.771812 4.184714 5.832976 3.257766 15 H 5.633886 4.184152 3.770303 5.831257 4.206967 16 C 3.655653 3.373228 3.668456 3.209693 3.668117 17 H 2.837414 2.940855 3.422547 2.358178 3.345900 18 H 4.512040 4.432773 4.766292 3.878395 4.661937 19 C 3.655183 3.668057 3.374232 3.208676 4.234436 20 H 2.837022 3.423188 2.943372 2.356186 4.219706 21 H 4.512183 4.765994 4.434058 3.878039 5.323374 22 H 4.798444 4.440048 3.601151 4.688232 4.997374 23 H 4.801615 3.602411 4.441452 4.692084 3.229624 6 7 8 9 10 6 H 0.000000 7 H 3.882972 0.000000 8 O 2.068570 2.083450 0.000000 9 O 3.322592 2.083453 2.332318 0.000000 10 C 3.680992 5.855313 4.514186 4.119508 0.000000 11 C 4.179907 5.366132 4.390475 3.556324 1.341569 12 C 3.038974 5.364406 3.555091 4.388794 2.439770 13 C 3.051358 5.854367 4.118424 4.513585 1.461758 14 H 4.206679 6.579929 5.306785 4.739492 1.087334 15 H 3.255947 6.578315 4.737410 5.306010 2.181241 16 C 4.235249 4.728706 3.827263 3.322858 2.502459 17 H 4.219447 3.845526 3.385068 2.478138 3.203180 18 H 5.324340 5.544819 4.812081 4.222979 3.226584 19 C 3.670065 4.728374 3.323948 3.825967 2.918441 20 H 3.349614 3.845372 2.480471 3.384065 3.686786 21 H 4.664164 5.545170 4.224752 4.811024 3.705913 22 H 3.229554 5.746970 3.791848 5.106878 3.444678 23 H 4.998171 5.750030 5.109387 3.794421 2.128311 11 12 13 14 15 11 C 0.000000 12 C 2.840881 0.000000 13 C 2.439774 1.341569 0.000000 14 H 2.129502 3.388754 2.181239 0.000000 15 H 3.388761 2.129501 1.087334 2.446037 0.000000 16 C 1.499227 2.574924 2.918445 3.500971 4.003778 17 H 2.122171 3.311647 3.685887 4.118107 4.745822 18 H 2.131722 3.318816 3.706806 4.141934 4.767354 19 C 2.574914 1.499231 2.502464 4.003774 3.500975 20 H 3.312416 2.122223 3.203730 4.746898 4.118583 21 H 3.318033 2.131657 3.226047 4.766287 4.141466 22 H 3.929832 1.089081 2.128314 4.301632 2.495632 23 H 1.089080 3.929830 3.444679 2.495628 4.301635 16 17 18 19 20 16 C 0.000000 17 H 1.113481 0.000000 18 H 1.109727 1.773233 0.000000 19 C 1.542663 2.179672 2.177993 0.000000 20 H 2.179641 2.275996 2.885074 1.113453 0.000000 21 H 2.178011 2.885924 2.276705 1.109738 1.773222 22 H 3.541256 4.203418 4.206025 2.190509 2.499763 23 H 2.190508 2.500209 2.501960 3.541246 4.204298 21 22 23 21 H 0.000000 22 H 2.502371 0.000000 23 H 4.205130 5.018682 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): 1.7581741 0.8548730 0.8233608 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 367.3694567512 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.571389544119E-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=3.98D-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=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.88D-08 Max=7.13D-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 -0.000683658 -0.000000320 -0.000117383 2 6 -0.000570523 -0.000001298 -0.000018358 3 6 -0.000570659 0.000000853 -0.000018311 4 1 -0.000050075 -0.000000012 -0.000012110 5 1 -0.000042837 0.000000263 0.000003575 6 1 -0.000042851 -0.000000300 0.000003592 7 1 -0.000057405 -0.000000050 -0.000002956 8 8 -0.000972258 -0.000000250 -0.000215980 9 8 -0.000971754 -0.000000283 -0.000215876 10 6 0.000752778 -0.000000708 0.000185867 11 6 0.000625270 0.000000379 0.000111120 12 6 0.000625047 0.000000001 0.000110397 13 6 0.000751769 0.000000654 0.000184994 14 1 0.000073179 0.000000447 0.000022973 15 1 0.000072937 -0.000000463 0.000022737 16 6 0.000416895 -0.000001433 -0.000019956 17 1 0.000037563 0.000002119 -0.000017906 18 1 0.000018198 0.000000068 0.000003008 19 6 0.000420359 0.000002157 -0.000017956 20 1 0.000037788 -0.000001527 -0.000017077 21 1 0.000019213 -0.000000346 0.000003204 22 1 0.000055449 -0.000000310 0.000011117 23 1 0.000055577 0.000000359 0.000011283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972258 RMS 0.000282479 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 = 0.001688103 at pt 96 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 8.75990 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512032 -0.001535 0.387790 2 6 0 -1.056844 -0.670501 -1.249692 3 6 0 -1.057554 0.673958 -1.247632 4 1 0 -2.232371 -0.002996 1.448595 5 1 0 -0.563906 -1.446495 -1.793593 6 1 0 -0.565444 1.452130 -1.789168 7 1 0 -3.588282 -0.001777 0.170479 8 8 0 -1.914097 1.165918 -0.247038 9 8 0 -1.912855 -1.166419 -0.250583 10 6 0 2.189824 -0.727991 -0.637830 11 6 0 1.606505 -1.420395 0.352152 12 6 0 1.603484 1.420503 0.358477 13 6 0 2.188107 0.733762 -0.634674 14 1 0 2.693313 -1.217734 -1.467879 15 1 0 2.690155 1.228270 -1.462766 16 6 0 0.900544 -0.774599 1.506367 17 1 0 -0.150749 -1.141537 1.508964 18 1 0 1.351965 -1.143765 2.450522 19 6 0 0.899627 0.768065 1.510243 20 1 0 -0.152074 1.133705 1.516027 21 1 0 1.351831 1.133041 2.455665 22 1 0 1.600102 2.509348 0.380786 23 1 0 1.605695 -2.509329 0.369759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290510 0.000000 3 C 2.290503 1.344461 0.000000 4 H 1.097050 3.017977 3.017964 0.000000 5 H 3.262137 1.068168 2.244568 3.921639 0.000000 6 H 3.262130 2.244565 1.068169 3.921626 2.898629 7 H 1.097971 2.978634 2.978631 1.863351 3.884797 8 O 1.457216 2.261114 1.406016 2.083946 3.322582 9 O 1.457220 1.406026 2.261114 2.083951 2.068571 10 C 4.866938 3.304320 3.589260 4.943137 3.071655 11 C 4.356234 3.197135 3.747377 4.236529 3.052145 12 C 4.354368 3.746445 3.196567 4.234206 4.189113 13 C 4.865942 3.588858 3.303575 4.942008 3.697321 14 H 5.658468 3.796149 4.206662 5.851818 3.281447 15 H 5.656830 4.206035 3.794584 5.850069 4.225249 16 C 3.673488 3.382021 3.676544 3.227052 3.672301 17 H 2.851717 2.941610 3.423031 2.373409 3.342242 18 H 4.526591 4.440487 4.773493 3.892644 4.666339 19 C 3.673091 3.676206 3.383088 3.226104 4.238105 20 H 2.851506 3.423882 2.944329 2.371555 4.216707 21 H 4.526898 4.773275 4.441880 3.892464 5.327311 22 H 4.818114 4.453006 3.617118 4.705310 5.005952 23 H 4.821310 3.618428 4.454454 4.709177 3.242973 6 7 8 9 10 6 H 0.000000 7 H 3.884793 0.000000 8 O 2.068562 2.083442 0.000000 9 O 3.322583 2.083445 2.332341 0.000000 10 C 3.697298 5.879393 4.536715 4.144171 0.000000 11 C 4.189751 5.388070 4.409386 3.579621 1.341547 12 C 3.052480 5.386340 3.578385 4.407693 2.439765 13 C 3.070986 5.878432 4.143078 4.536088 1.461757 14 H 4.225033 6.604636 5.329210 4.764580 1.087350 15 H 3.279570 6.602975 4.762459 5.328379 2.181241 16 C 4.238867 4.746726 3.842166 3.340001 2.502398 17 H 4.216249 3.860988 3.393713 2.490309 3.202816 18 H 5.328236 5.559566 4.824793 4.237396 3.226886 19 C 3.674302 4.746467 3.341162 3.840935 2.918392 20 H 3.346130 3.861003 2.492822 3.392908 3.686394 21 H 4.668659 5.560090 4.239336 4.823843 3.706128 22 H 3.242839 5.767956 3.814258 5.123549 3.444665 23 H 5.006792 5.771042 5.126092 3.816860 2.128287 11 12 13 14 15 11 C 0.000000 12 C 2.840907 0.000000 13 C 2.439770 1.341546 0.000000 14 H 2.129492 3.388746 2.181238 0.000000 15 H 3.388754 2.129491 1.087349 2.446012 0.000000 16 C 1.499215 2.574927 2.918394 3.500933 4.003741 17 H 2.122243 3.311345 3.685400 4.117777 4.745303 18 H 2.131776 3.318943 3.707111 4.142288 4.767717 19 C 2.574918 1.499218 2.502404 4.003738 3.500937 20 H 3.312194 2.122301 3.203422 4.746492 4.118303 21 H 3.318080 2.131704 3.226295 4.766542 4.141773 22 H 3.929852 1.089078 2.128289 4.301606 2.495608 23 H 1.089077 3.929849 3.444666 2.495604 4.301610 16 17 18 19 20 16 C 0.000000 17 H 1.113493 0.000000 18 H 1.109726 1.773326 0.000000 19 C 1.542669 2.179420 2.178033 0.000000 20 H 2.179385 2.275253 2.884837 1.113464 0.000000 21 H 2.178053 2.885775 2.276811 1.109739 1.773316 22 H 3.541274 4.203240 4.206020 2.190526 2.500257 23 H 2.190526 2.500747 2.501743 3.541263 4.204209 21 22 23 21 H 0.000000 22 H 2.502195 0.000000 23 H 4.205034 5.018692 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): 1.7600401 0.8470833 0.8157303 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 366.8881694199 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.573019387714E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=7.36D-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=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.01D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.74D-08 Max=6.95D-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 -0.000645466 -0.000000276 -0.000118285 2 6 -0.000485275 -0.000001313 0.000025503 3 6 -0.000485434 0.000000882 0.000025541 4 1 -0.000052369 -0.000000012 -0.000009799 5 1 -0.000035226 0.000000432 0.000008103 6 1 -0.000035247 -0.000000470 0.000008114 7 1 -0.000053908 -0.000000039 -0.000008900 8 8 -0.000866156 -0.000000676 -0.000166826 9 8 -0.000865606 0.000000170 -0.000166677 10 6 0.000702036 -0.000001615 0.000167758 11 6 0.000554529 0.000001840 0.000078783 12 6 0.000554006 -0.000001468 0.000077851 13 6 0.000700822 0.000001536 0.000166766 14 1 0.000069494 0.000000606 0.000022604 15 1 0.000069230 -0.000000615 0.000022327 16 6 0.000342661 -0.000001807 -0.000054708 17 1 0.000031928 0.000001961 -0.000020792 18 1 0.000011829 0.000000276 -0.000000500 19 6 0.000346127 0.000002440 -0.000052647 20 1 0.000032094 -0.000001359 -0.000019926 21 1 0.000012894 -0.000000544 -0.000000255 22 1 0.000048427 -0.000000363 0.000007884 23 1 0.000048606 0.000000412 0.000008083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866156 RMS 0.000252378 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 = 0.002204754 at pt 13 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 9.01752 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524560 -0.001540 0.385469 2 6 0 -1.065755 -0.670504 -1.248852 3 6 0 -1.066468 0.673952 -1.246791 4 1 0 -2.245129 -0.003000 1.446339 5 1 0 -0.571166 -1.446482 -1.791312 6 1 0 -0.572711 1.452109 -1.786885 7 1 0 -3.600721 -0.001785 0.167819 8 8 0 -1.926414 1.165922 -0.249179 9 8 0 -1.925163 -1.166430 -0.252722 10 6 0 2.203403 -0.727992 -0.634676 11 6 0 1.616968 -1.420403 0.353434 12 6 0 1.613932 1.420518 0.359741 13 6 0 2.201659 0.733761 -0.631541 14 1 0 2.709743 -1.217727 -1.463014 15 1 0 2.706509 1.228255 -1.457956 16 6 0 0.906723 -0.774594 1.504996 17 1 0 -0.144727 -1.141132 1.503568 18 1 0 1.354462 -1.143849 2.450869 19 6 0 0.905875 0.768075 1.508913 20 1 0 -0.145954 1.133424 1.510837 21 1 0 1.354565 1.133040 2.456016 22 1 0 1.610967 2.509356 0.382296 23 1 0 1.616611 -2.509330 0.371316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290553 0.000000 3 C 2.290545 1.344458 0.000000 4 H 1.097054 3.016710 3.016696 0.000000 5 H 3.262205 1.068186 2.244564 3.920226 0.000000 6 H 3.262197 2.244561 1.068188 3.920211 2.898594 7 H 1.097950 2.979966 2.979964 1.863396 3.886328 8 O 1.457231 2.261092 1.405977 2.083924 3.322578 9 O 1.457235 1.405988 2.261092 2.083928 2.068573 10 C 4.891019 3.326847 3.610013 4.964441 3.090675 11 C 4.377951 3.213514 3.761366 4.256673 3.064074 12 C 4.376074 3.760408 3.212920 4.254345 4.197782 13 C 4.890002 3.609574 3.326073 4.963297 3.713097 14 H 5.682775 3.820956 4.229063 5.872874 3.305220 15 H 5.681083 4.228355 3.819319 5.871085 4.243643 16 C 3.691159 3.388979 3.682947 3.245453 3.674402 17 H 2.865732 2.940340 3.421785 2.389625 3.336364 18 H 4.540656 4.446284 4.778912 3.907387 4.668590 19 C 3.690842 3.682676 3.390119 3.244580 4.239976 20 H 2.865722 3.422875 2.943293 2.387918 4.211996 21 H 4.541150 4.778783 4.447803 3.907407 5.329369 22 H 4.838097 4.465085 3.631981 4.723726 5.013475 23 H 4.841333 3.633361 4.466595 4.727620 3.254685 6 7 8 9 10 6 H 0.000000 7 H 3.886325 0.000000 8 O 2.068564 2.083442 0.000000 9 O 3.322579 2.083446 2.332355 0.000000 10 C 3.713116 5.904171 4.559705 4.169314 0.000000 11 C 4.198450 5.410288 4.428067 3.602586 1.341529 12 C 3.064377 5.408548 3.601341 4.426354 2.439762 13 C 3.089979 5.903187 4.168208 4.559045 1.461757 14 H 4.243515 6.630241 5.352488 4.790595 1.087366 15 H 3.303269 6.628522 4.788425 5.351589 2.181240 16 C 4.240684 4.764696 3.856086 3.355993 2.502348 17 H 4.211312 3.876368 3.401328 2.501029 3.202575 18 H 5.330249 5.574089 4.836264 4.250395 3.227108 19 C 3.676466 4.764518 3.357236 3.854925 2.918350 20 H 3.340457 3.876572 2.503748 3.400743 3.686133 21 H 4.671018 5.574813 4.252528 4.835436 3.706257 22 H 3.254468 5.789086 3.836228 5.139928 3.444653 23 H 5.014375 5.792214 5.142520 3.838876 2.128264 11 12 13 14 15 11 C 0.000000 12 C 2.840930 0.000000 13 C 2.439766 1.341528 0.000000 14 H 2.129488 3.388742 2.181238 0.000000 15 H 3.388750 2.129487 1.087365 2.445989 0.000000 16 C 1.499203 2.574931 2.918352 3.500904 4.003713 17 H 2.122350 3.311084 3.685029 4.117581 4.744910 18 H 2.131812 3.319054 3.707346 4.142550 4.768000 19 C 2.574922 1.499208 2.502354 4.003711 3.500909 20 H 3.312025 2.122415 3.203249 4.746231 4.118164 21 H 3.318098 2.131733 3.226453 4.766698 4.141980 22 H 3.929869 1.089075 2.128267 4.301584 2.495588 23 H 1.089074 3.929866 3.444654 2.495584 4.301588 16 17 18 19 20 16 C 0.000000 17 H 1.113508 0.000000 18 H 1.109728 1.773402 0.000000 19 C 1.542674 2.179189 2.178065 0.000000 20 H 2.179150 2.274568 2.884594 1.113476 0.000000 21 H 2.178088 2.885635 2.276894 1.109741 1.773393 22 H 3.541290 4.203067 4.206031 2.190543 2.500713 23 H 2.190543 2.501254 2.501560 3.541279 4.204141 21 22 23 21 H 0.000000 22 H 2.502060 0.000000 23 H 4.204937 5.018701 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): 1.7624975 0.8395316 0.8082076 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 366.4262628966 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.574483163517E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=1.73D-06 Max=2.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.97D-07 Max=4.08D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.60D-08 Max=6.77D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-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 -0.000607367 -0.000000237 -0.000117119 2 6 -0.000411648 -0.000001297 0.000061817 3 6 -0.000411832 0.000000904 0.000061844 4 1 -0.000053541 -0.000000011 -0.000008324 5 1 -0.000028766 0.000000650 0.000011935 6 1 -0.000028790 -0.000000685 0.000011944 7 1 -0.000050003 -0.000000030 -0.000013275 8 8 -0.000772569 -0.000001249 -0.000125987 9 8 -0.000771973 0.000000791 -0.000125802 10 6 0.000654130 -0.000002700 0.000152224 11 6 0.000493307 0.000003504 0.000052078 12 6 0.000492489 -0.000003151 0.000050920 13 6 0.000652701 0.000002583 0.000151103 14 1 0.000065724 0.000000809 0.000022435 15 1 0.000065438 -0.000000809 0.000022109 16 6 0.000278010 -0.000002316 -0.000084004 17 1 0.000027280 0.000001909 -0.000023356 18 1 0.000006064 0.000000496 -0.000003702 19 6 0.000281482 0.000002828 -0.000081877 20 1 0.000027369 -0.000001289 -0.000022451 21 1 0.000007186 -0.000000749 -0.000003391 22 1 0.000042540 -0.000000475 0.000005322 23 1 0.000042769 0.000000525 0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772569 RMS 0.000226466 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 = 0.003036326 at pt 13 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 9.27512 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537600 -0.001544 0.382958 2 6 0 -1.074094 -0.670506 -1.247215 3 6 0 -1.074811 0.673947 -1.245154 4 1 0 -2.259446 -0.003004 1.444165 5 1 0 -0.577586 -1.446469 -1.787980 6 1 0 -0.579138 1.452088 -1.783552 7 1 0 -3.613460 -0.001792 0.163902 8 8 0 -1.938608 1.165921 -0.250921 9 8 0 -1.937347 -1.166437 -0.254460 10 6 0 2.217433 -0.727993 -0.631532 11 6 0 1.627280 -1.420410 0.354337 12 6 0 1.624220 1.420531 0.360620 13 6 0 2.215655 0.733760 -0.628423 14 1 0 2.727073 -1.217720 -1.457869 15 1 0 2.723746 1.228241 -1.452879 16 6 0 0.912226 -0.774588 1.502899 17 1 0 -0.139360 -1.140747 1.497019 18 1 0 1.355866 -1.143930 2.450672 19 6 0 0.911455 0.768086 1.506865 20 1 0 -0.140480 1.133177 1.504527 21 1 0 1.356240 1.133022 2.455823 22 1 0 1.621564 2.509364 0.383367 23 1 0 1.627280 -2.509330 0.372447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290595 0.000000 3 C 2.290587 1.344454 0.000000 4 H 1.097056 3.015651 3.015636 0.000000 5 H 3.262275 1.068206 2.244561 3.919057 0.000000 6 H 3.262267 2.244558 1.068208 3.919041 2.898560 7 H 1.097935 2.981076 2.981074 1.863446 3.887604 8 O 1.457248 2.261073 1.405945 2.083900 3.322576 9 O 1.457252 1.405957 2.261073 2.083904 2.068586 10 C 4.916021 3.349107 3.630543 4.987643 3.108973 11 C 4.400026 3.228738 3.774387 4.278248 3.074352 12 C 4.398130 3.773390 3.228106 4.275907 4.205250 13 C 4.914977 3.630057 3.348298 4.986479 3.728292 14 H 5.708285 3.846127 4.251821 5.895991 3.328975 15 H 5.706526 4.251014 3.844402 5.894152 4.262060 16 C 3.708526 3.394028 3.687596 3.264705 3.674350 17 H 2.879318 2.936950 3.418727 2.406661 3.328172 18 H 4.554072 4.450079 4.782468 3.922404 4.668612 19 C 3.708299 3.687398 3.395250 3.263913 4.239988 20 H 2.879530 3.420086 2.940172 2.405113 4.205501 21 H 4.554779 4.782440 4.451741 3.922652 5.329477 22 H 4.858324 4.476264 3.645720 4.743366 5.019922 23 H 4.861618 3.647191 4.477855 4.747304 3.264745 6 7 8 9 10 6 H 0.000000 7 H 3.887603 0.000000 8 O 2.068576 2.083450 0.000000 9 O 3.322577 2.083454 2.332361 0.000000 10 C 3.728366 5.929536 4.583062 4.194832 0.000000 11 C 4.205959 5.432688 4.446460 3.625148 1.341514 12 C 3.074615 5.430930 3.623886 4.444714 2.439759 13 C 3.108244 5.928524 4.193706 4.582359 1.461757 14 H 4.262039 6.656650 5.376528 4.817430 1.087381 15 H 3.326935 6.654859 4.815198 5.375544 2.181241 16 C 4.240638 4.782464 3.868943 3.370745 2.502306 17 H 4.204562 3.891503 3.407830 2.510198 3.202432 18 H 5.330309 5.588202 4.846398 4.261866 3.227272 19 C 3.676488 4.782376 3.372083 3.867857 2.918316 20 H 3.332504 3.891918 2.513152 3.407490 3.685981 21 H 4.671166 5.589153 4.264220 4.845706 3.706318 22 H 3.264423 5.810297 3.857718 5.155985 3.444641 23 H 5.020901 5.813484 5.158645 3.860432 2.128244 11 12 13 14 15 11 C 0.000000 12 C 2.840950 0.000000 13 C 2.439764 1.341513 0.000000 14 H 2.129488 3.388740 2.181239 0.000000 15 H 3.388749 2.129487 1.087380 2.445969 0.000000 16 C 1.499194 2.574934 2.918317 3.500883 4.003692 17 H 2.122487 3.310855 3.684749 4.117490 4.744616 18 H 2.131836 3.319155 3.707531 4.142746 4.768228 19 C 2.574925 1.499198 2.502313 4.003691 3.500889 20 H 3.311905 2.122560 3.203183 4.746089 4.118140 21 H 3.318090 2.131748 3.226543 4.766776 4.142112 22 H 3.929884 1.089073 2.128246 4.301564 2.495572 23 H 1.089071 3.929881 3.444642 2.495568 4.301569 16 17 18 19 20 16 C 0.000000 17 H 1.113526 0.000000 18 H 1.109731 1.773462 0.000000 19 C 1.542679 2.178979 2.178090 0.000000 20 H 2.178935 2.273936 2.884347 1.113492 0.000000 21 H 2.178116 2.885507 2.276958 1.109746 1.773453 22 H 3.541306 4.202902 4.206055 2.190559 2.501138 23 H 2.190560 2.501739 2.501400 3.541294 4.204098 21 22 23 21 H 0.000000 22 H 2.501957 0.000000 23 H 4.204837 5.018709 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): 1.7655520 0.8322466 0.8008250 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 365.9859707199 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.575804935831E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=1.72D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.09D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.46D-08 Max=6.60D-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 -0.000569537 -0.000000197 -0.000114327 2 6 -0.000348757 -0.000001252 0.000091140 3 6 -0.000348962 0.000000921 0.000091167 4 1 -0.000053777 -0.000000010 -0.000007626 5 1 -0.000023391 0.000000909 0.000015107 6 1 -0.000023420 -0.000000940 0.000015112 7 1 -0.000045729 -0.000000023 -0.000016295 8 8 -0.000690273 -0.000001977 -0.000092515 9 8 -0.000689632 0.000001584 -0.000092304 10 6 0.000609246 -0.000003940 0.000139246 11 6 0.000440096 0.000005352 0.000030122 12 6 0.000438986 -0.000005031 0.000028709 13 6 0.000607593 0.000003773 0.000137995 14 1 0.000061920 0.000001050 0.000022473 15 1 0.000061618 -0.000001039 0.000022091 16 6 0.000222458 -0.000002937 -0.000108117 17 1 0.000023572 0.000001927 -0.000025467 18 1 0.000000987 0.000000730 -0.000006647 19 6 0.000225927 0.000003303 -0.000105916 20 1 0.000023565 -0.000001287 -0.000024528 21 1 0.000002174 -0.000000966 -0.000006250 22 1 0.000037528 -0.000000627 0.000003277 23 1 0.000037807 0.000000677 0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690273 RMS 0.000204226 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 = 0.004182851 at pt 17 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 9.53273 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551054 -0.001548 0.380292 2 6 0 -1.081842 -0.670507 -1.244803 3 6 0 -1.082565 0.673941 -1.242740 4 1 0 -2.275136 -0.003007 1.442084 5 1 0 -0.583157 -1.446455 -1.783626 6 1 0 -0.584718 1.452067 -1.779195 7 1 0 -3.626414 -0.001798 0.158855 8 8 0 -1.950635 1.165918 -0.252273 9 8 0 -1.949361 -1.166441 -0.255809 10 6 0 2.231849 -0.727994 -0.628401 11 6 0 1.637410 -1.420415 0.354872 12 6 0 1.634315 1.420543 0.361124 13 6 0 2.230027 0.733758 -0.625324 14 1 0 2.745223 -1.217716 -1.452447 15 1 0 2.741781 1.228226 -1.447540 16 6 0 0.917024 -0.774583 1.500079 17 1 0 -0.134672 -1.140381 1.489308 18 1 0 1.356138 -1.144008 2.449930 19 6 0 0.916338 0.768096 1.504099 20 1 0 -0.135676 1.132960 1.497089 21 1 0 1.356820 1.132991 2.455085 22 1 0 1.631882 2.509370 0.384018 23 1 0 1.637693 -2.509331 0.373176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290638 0.000000 3 C 2.290629 1.344451 0.000000 4 H 1.097058 3.014775 3.014758 0.000000 5 H 3.262348 1.068228 2.244559 3.918104 0.000000 6 H 3.262339 2.244555 1.068229 3.918085 2.898525 7 H 1.097922 2.981992 2.981990 1.863500 3.888661 8 O 1.457265 2.261056 1.405920 2.083875 3.322579 9 O 1.457269 1.405933 2.261056 2.083878 2.068609 10 C 4.941796 3.371024 3.650777 5.012527 3.126497 11 C 4.422337 3.242785 3.786418 4.301057 3.082980 12 C 4.420410 3.785366 3.242103 4.298694 4.211509 13 C 4.940717 3.650232 3.370170 5.011336 3.742859 14 H 5.734853 3.871560 4.274845 5.920965 3.352627 15 H 5.733011 4.273919 3.869728 5.919063 4.280430 16 C 3.725463 3.397157 3.690480 3.284597 3.672148 17 H 2.892362 2.931428 3.413847 2.424341 3.317667 18 H 4.566702 4.451853 4.784144 3.937485 4.666404 19 C 3.725333 3.690361 3.398471 3.283892 4.238142 20 H 2.892818 3.415508 2.934955 2.422960 4.197226 21 H 4.567650 4.784229 4.453677 3.937990 5.327637 22 H 4.878697 4.486533 3.658328 4.764066 5.025299 23 H 4.882072 3.659917 4.488230 4.768065 3.273174 6 7 8 9 10 6 H 0.000000 7 H 3.888660 0.000000 8 O 2.068598 2.083465 0.000000 9 O 3.322580 2.083470 2.332362 0.000000 10 C 3.742999 5.955366 4.606685 4.220613 0.000000 11 C 4.212274 5.455158 4.464506 3.647241 1.341503 12 C 3.083191 5.453369 3.645950 4.462715 2.439758 13 C 3.125728 5.954317 4.219462 4.605929 1.461757 14 H 4.280538 6.683749 5.401222 4.844965 1.087397 15 H 3.350477 6.681869 4.842655 5.400135 2.181242 16 C 4.238731 4.799887 3.880690 3.384208 2.502271 17 H 4.196002 3.906243 3.413186 2.517778 3.202370 18 H 5.328417 5.601741 4.855143 4.271750 3.227392 19 C 3.674371 4.799897 3.385652 3.879683 2.918289 20 H 3.322274 3.906891 2.520998 3.413114 3.685923 21 H 4.669102 5.602949 4.274357 4.854602 3.706323 22 H 3.272720 5.831496 3.878680 5.171679 3.444631 23 H 5.026379 5.834764 5.174431 3.881485 2.128224 11 12 13 14 15 11 C 0.000000 12 C 2.840967 0.000000 13 C 2.439763 1.341501 0.000000 14 H 2.129492 3.388741 2.181240 0.000000 15 H 3.388750 2.129491 1.087395 2.445949 0.000000 16 C 1.499185 2.574937 2.918289 3.500869 4.003678 17 H 2.122650 3.310656 3.684545 4.117487 4.744403 18 H 2.131850 3.319249 3.707678 4.142889 4.768414 19 C 2.574927 1.499190 2.502279 4.003677 3.500876 20 H 3.311830 2.122731 3.203209 4.746052 4.118212 21 H 3.318058 2.131751 3.226577 4.766790 4.142182 22 H 3.929898 1.089071 2.128226 4.301546 2.495558 23 H 1.089069 3.929894 3.444632 2.495554 4.301552 16 17 18 19 20 16 C 0.000000 17 H 1.113549 0.000000 18 H 1.109735 1.773506 0.000000 19 C 1.542684 2.178790 2.178110 0.000000 20 H 2.178739 2.273354 2.884094 1.113512 0.000000 21 H 2.178140 2.885393 2.277005 1.109751 1.773500 22 H 3.541322 4.202744 4.206091 2.190575 2.501538 23 H 2.190577 2.502210 2.501257 3.541309 4.204081 21 22 23 21 H 0.000000 22 H 2.501879 0.000000 23 H 4.204728 5.018716 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): 1.7691958 0.8252492 0.7936103 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 365.5688865769 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.577005303615E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=3.94D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.30D-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=3.91D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 44 RMS=7.36D-08 Max=6.43D-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 -0.000532201 -0.000000163 -0.000110319 2 6 -0.000295706 -0.000001186 0.000113940 3 6 -0.000295932 0.000000944 0.000113975 4 1 -0.000053248 -0.000000008 -0.000007571 5 1 -0.000019025 0.000001197 0.000017629 6 1 -0.000019056 -0.000001219 0.000017635 7 1 -0.000041196 -0.000000017 -0.000018190 8 8 -0.000617958 -0.000002823 -0.000065451 9 8 -0.000617277 0.000002513 -0.000065232 10 6 0.000567287 -0.000005295 0.000128655 11 6 0.000393742 0.000007343 0.000012254 12 6 0.000392336 -0.000007065 0.000010556 13 6 0.000565409 0.000005065 0.000127270 14 1 0.000058111 0.000001323 0.000022693 15 1 0.000057796 -0.000001297 0.000022247 16 6 0.000175418 -0.000003644 -0.000127321 17 1 0.000020726 0.000001990 -0.000027057 18 1 -0.000003356 0.000000980 -0.000009347 19 6 0.000178870 0.000003835 -0.000125053 20 1 0.000020602 -0.000001330 -0.000026085 21 1 -0.000002104 -0.000001192 -0.000008847 22 1 0.000033217 -0.000000805 0.000001647 23 1 0.000033545 0.000000855 0.000001971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617958 RMS 0.000185129 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 = 0.005675477 at pt 17 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 9.79034 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564815 -0.001552 0.377508 2 6 0 -1.089006 -0.670508 -1.241661 3 6 0 -1.089736 0.673937 -1.239598 4 1 0 -2.291981 -0.003011 1.440099 5 1 0 -0.587909 -1.446438 -1.778312 6 1 0 -0.589482 1.452047 -1.773878 7 1 0 -3.639493 -0.001803 0.152830 8 8 0 -1.962458 1.165914 -0.253257 9 8 0 -1.961170 -1.166442 -0.256789 10 6 0 2.246583 -0.727997 -0.625275 11 6 0 1.647332 -1.420420 0.355058 12 6 0 1.644188 1.420553 0.361270 13 6 0 2.244708 0.733756 -0.622238 14 1 0 2.764097 -1.217713 -1.446751 15 1 0 2.760519 1.228212 -1.441942 16 6 0 0.921116 -0.774578 1.496561 17 1 0 -0.130660 -1.140033 1.480474 18 1 0 1.355288 -1.144085 2.448655 19 6 0 0.920521 0.768106 1.500642 20 1 0 -0.131540 1.132773 1.488565 21 1 0 1.356314 1.132944 2.453815 22 1 0 1.641901 2.509376 0.384274 23 1 0 1.647834 -2.509331 0.373527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290682 0.000000 3 C 2.290672 1.344447 0.000000 4 H 1.097060 3.014057 3.014039 0.000000 5 H 3.262425 1.068251 2.244557 3.917335 0.000000 6 H 3.262415 2.244553 1.068252 3.917314 2.898489 7 H 1.097913 2.982742 2.982741 1.863559 3.889530 8 O 1.457283 2.261041 1.405900 2.083848 3.322584 9 O 1.457288 1.405914 2.261041 2.083852 2.068641 10 C 4.968183 3.392549 3.670672 5.038843 3.143245 11 C 4.444758 3.255676 3.797473 4.324876 3.090023 12 C 4.442787 3.796350 3.254928 4.322480 4.216599 13 C 4.967060 3.670054 3.391640 5.037619 3.756790 14 H 5.762315 3.897166 4.298055 5.947548 3.376121 15 H 5.760373 4.296986 3.895205 5.945572 4.298705 16 C 3.741866 3.398424 3.691651 3.304920 3.667880 17 H 2.904786 2.923850 3.407214 2.442491 3.304942 18 H 4.578453 4.451661 4.783989 3.952443 4.662046 19 C 3.741841 3.691617 3.399840 3.304309 4.234513 20 H 2.905507 3.409208 2.927720 2.441283 4.187253 21 H 4.579670 4.784200 4.453666 3.953235 5.323919 22 H 4.899109 4.495907 3.669827 4.785633 5.029642 23 H 4.902590 3.671566 4.497739 4.789714 3.280045 6 7 8 9 10 6 H 0.000000 7 H 3.889531 0.000000 8 O 2.068629 2.083486 0.000000 9 O 3.322585 2.083492 2.332359 0.000000 10 C 3.757013 5.981529 4.630477 4.246551 0.000000 11 C 4.217437 5.477580 4.482160 3.668807 1.341493 12 C 3.090168 5.475749 3.667476 4.480306 2.439757 13 C 3.142427 5.980434 4.245368 4.629656 1.461758 14 H 4.298968 6.711412 5.426456 4.873067 1.087412 15 H 3.373839 6.709425 4.870664 5.425246 2.181244 16 C 4.235037 4.816840 3.891320 3.396375 2.502243 17 H 4.185714 3.920474 3.417411 2.523796 3.202380 18 H 5.324643 5.614575 4.862495 4.280049 3.227474 19 C 3.670200 4.816958 3.397938 3.890396 2.918267 20 H 3.309862 3.921376 2.527312 3.417630 3.685953 21 H 4.664905 5.616072 4.282939 4.862124 3.706275 22 H 3.279426 5.852581 3.899069 5.186976 3.444621 23 H 5.030850 5.855957 5.189845 3.901994 2.128205 11 12 13 14 15 11 C 0.000000 12 C 2.840981 0.000000 13 C 2.439763 1.341492 0.000000 14 H 2.129500 3.388743 2.181242 0.000000 15 H 3.388753 2.129498 1.087410 2.445932 0.000000 16 C 1.499177 2.574940 2.918266 3.500862 4.003669 17 H 2.122836 3.310484 3.684407 4.117559 4.744261 18 H 2.131854 3.319338 3.707795 4.142988 4.768565 19 C 2.574930 1.499182 2.502253 4.003669 3.500869 20 H 3.311800 2.122927 3.203320 4.746111 4.118371 21 H 3.318003 2.131744 3.226561 4.766744 4.142196 22 H 3.929909 1.089069 2.128208 4.301531 2.495547 23 H 1.089068 3.929905 3.444622 2.495543 4.301537 16 17 18 19 20 16 C 0.000000 17 H 1.113575 0.000000 18 H 1.109740 1.773537 0.000000 19 C 1.542689 2.178620 2.178124 0.000000 20 H 2.178562 2.272821 2.883836 1.113535 0.000000 21 H 2.178158 2.885292 2.277036 1.109757 1.773532 22 H 3.541337 4.202596 4.206138 2.190591 2.501916 23 H 2.190592 2.502668 2.501127 3.541322 4.204094 21 22 23 21 H 0.000000 22 H 2.501824 0.000000 23 H 4.204611 5.018722 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): 1.7734062 0.8185500 0.7865840 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 365.1757286961 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000292 0.000000 -0.000068 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) = -0.578101375655E-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=1.19D-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=7.31D-08 Max=6.33D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.45D-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 -0.000495559 -0.000000131 -0.000105426 2 6 -0.000251570 -0.000001096 0.000130628 3 6 -0.000251811 0.000000974 0.000130691 4 1 -0.000052085 -0.000000007 -0.000007977 5 1 -0.000015570 0.000001490 0.000019510 6 1 -0.000015603 -0.000001502 0.000019518 7 1 -0.000036561 -0.000000014 -0.000019167 8 8 -0.000554347 -0.000003722 -0.000043898 9 8 -0.000553632 0.000003510 -0.000043697 10 6 0.000527983 -0.000006731 0.000120168 11 6 0.000353301 0.000009416 -0.000002037 12 6 0.000351603 -0.000009193 -0.000004062 13 6 0.000525875 0.000006427 0.000118646 14 1 0.000054305 0.000001616 0.000023045 15 1 0.000053982 -0.000001572 0.000022527 16 6 0.000136266 -0.000004396 -0.000141878 17 1 0.000018635 0.000002069 -0.000028091 18 1 -0.000006953 0.000001237 -0.000011784 19 6 0.000139667 0.000004387 -0.000139549 20 1 0.000018374 -0.000001393 -0.000027095 21 1 -0.000005637 -0.000001418 -0.000011165 22 1 0.000029481 -0.000000999 0.000000357 23 1 0.000029857 0.000001047 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554347 RMS 0.000168645 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 = 0.007508585 at pt 17 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 10.04797 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578778 -0.001555 0.374644 2 6 0 -1.095622 -0.670506 -1.237864 3 6 0 -1.096359 0.673934 -1.235799 4 1 0 -2.309757 -0.003015 1.438208 5 1 0 -0.591912 -1.446419 -1.772138 6 1 0 -0.593500 1.452028 -1.767701 7 1 0 -3.652609 -0.001808 0.145988 8 8 0 -1.974052 1.165908 -0.253899 9 8 0 -1.972748 -1.166440 -0.257429 10 6 0 2.261570 -0.728001 -0.622146 11 6 0 1.657029 -1.420425 0.354924 12 6 0 1.653822 1.420560 0.361087 13 6 0 2.259631 0.733753 -0.619156 14 1 0 2.783596 -1.217712 -1.440784 15 1 0 2.779856 1.228197 -1.436092 16 6 0 0.924529 -0.774573 1.492390 17 1 0 -0.127289 -1.139706 1.470597 18 1 0 1.353371 -1.144160 2.446873 19 6 0 0.924032 0.768114 1.496537 20 1 0 -0.128039 1.132615 1.479036 21 1 0 1.354779 1.132883 2.452036 22 1 0 1.651608 2.509381 0.384163 23 1 0 1.657695 -2.509332 0.373533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290727 0.000000 3 C 2.290716 1.344442 0.000000 4 H 1.097062 3.013475 3.013455 0.000000 5 H 3.262505 1.068275 2.244554 3.916724 0.000000 6 H 3.262495 2.244550 1.068277 3.916700 2.898450 7 H 1.097905 2.983352 2.983351 1.863622 3.890241 8 O 1.457303 2.261028 1.405885 2.083820 3.322591 9 O 1.457308 1.405900 2.261027 2.083823 2.068680 10 C 4.995026 3.413672 3.690214 5.066329 3.159267 11 C 4.467174 3.267482 3.807608 4.349476 3.095610 12 C 4.465143 3.806395 3.266648 4.347035 4.220609 13 C 4.993848 3.689508 3.412695 5.065064 3.770122 14 H 5.790499 3.922875 4.321388 5.975477 3.399436 15 H 5.788438 4.320150 3.920761 5.973411 4.316865 16 C 3.757669 3.397960 3.691230 3.325483 3.661710 17 H 2.916557 2.914375 3.398966 2.460952 3.290179 18 H 4.589278 4.449629 4.782124 3.967130 4.655699 19 C 3.757754 3.691285 3.399487 3.324971 4.229241 20 H 2.917559 3.401325 2.918623 2.459922 4.175731 21 H 4.590793 4.782473 4.451835 3.968240 5.318464 22 H 4.919457 4.504434 3.680280 4.807864 5.033028 23 H 4.923074 3.682206 4.506434 4.812051 3.285487 6 7 8 9 10 6 H 0.000000 7 H 3.890243 0.000000 8 O 2.068667 2.083512 0.000000 9 O 3.322592 2.083518 2.332352 0.000000 10 C 3.770443 6.007903 4.654352 4.272551 0.000000 11 C 4.221540 5.499853 4.499393 3.689818 1.341487 12 C 3.095671 5.497964 3.688432 4.497459 2.439758 13 C 3.158390 6.006753 4.271328 4.653451 1.461759 14 H 4.317310 6.739511 5.452116 4.901609 1.087427 15 H 3.396998 6.737396 4.899093 5.450759 2.181247 16 C 4.229699 4.833235 3.900868 3.407292 2.502221 17 H 4.173848 3.934118 3.420568 2.528341 3.202455 18 H 5.319128 5.626622 4.868504 4.286818 3.227520 19 C 3.664136 4.833467 3.408983 3.900030 2.918251 20 H 3.295448 3.935293 2.532181 3.421098 3.686066 21 H 4.658736 5.628438 4.290023 4.868318 3.706178 22 H 3.284665 5.873459 3.918859 5.201851 3.444612 23 H 5.034395 5.876971 5.204868 3.921937 2.128187 11 12 13 14 15 11 C 0.000000 12 C 2.840994 0.000000 13 C 2.439764 1.341485 0.000000 14 H 2.129510 3.388747 2.181245 0.000000 15 H 3.388758 2.129509 1.087425 2.445916 0.000000 16 C 1.499170 2.574942 2.918249 3.500860 4.003666 17 H 2.123045 3.310337 3.684332 4.117703 4.744186 18 H 2.131849 3.319422 3.707883 4.143046 4.768685 19 C 2.574931 1.499176 2.502232 4.003666 3.500868 20 H 3.311813 2.123146 3.203508 4.746262 4.118612 21 H 3.317924 2.131726 3.226497 4.766641 4.142158 22 H 3.929919 1.089068 2.128190 4.301517 2.495537 23 H 1.089066 3.929914 3.444613 2.495533 4.301524 16 17 18 19 20 16 C 0.000000 17 H 1.113605 0.000000 18 H 1.109746 1.773552 0.000000 19 C 1.542693 2.178469 2.178133 0.000000 20 H 2.178404 2.272337 2.883572 1.113562 0.000000 21 H 2.178170 2.885205 2.277050 1.109765 1.773550 22 H 3.541351 4.202458 4.206195 2.190606 2.502274 23 H 2.190608 2.503117 2.501009 3.541335 4.204136 21 22 23 21 H 0.000000 22 H 2.501790 0.000000 23 H 4.204482 5.018728 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): 1.7781463 0.8121469 0.7797568 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 364.8061934542 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.579106865678E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=7.27D-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=3.86D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.26D-08 Max=6.26D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.45D-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 -0.000459752 -0.000000105 -0.000099891 2 6 -0.000215380 -0.000000989 0.000141611 3 6 -0.000215638 0.000001019 0.000141711 4 1 -0.000050396 -0.000000007 -0.000008650 5 1 -0.000012919 0.000001770 0.000020754 6 1 -0.000012953 -0.000001767 0.000020770 7 1 -0.000031985 -0.000000010 -0.000019410 8 8 -0.000498256 -0.000004593 -0.000027052 9 8 -0.000497525 0.000004490 -0.000026911 10 6 0.000490961 -0.000008189 0.000113434 11 6 0.000317965 0.000011489 -0.000013165 12 6 0.000315985 -0.000011337 -0.000015540 13 6 0.000488618 0.000007801 0.000111775 14 1 0.000050503 0.000001916 0.000023461 15 1 0.000050179 -0.000001850 0.000022864 16 6 0.000104355 -0.000005152 -0.000152024 17 1 0.000017173 0.000002148 -0.000028559 18 1 -0.000009804 0.000001491 -0.000013922 19 6 0.000107659 0.000004924 -0.000149665 20 1 0.000016763 -0.000001458 -0.000027553 21 1 -0.000008432 -0.000001635 -0.000013177 22 1 0.000026229 -0.000001197 -0.000000647 23 1 0.000026651 0.000001242 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498256 RMS 0.000154267 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 = 0.009624169 at pt 34 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 10.30560 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592850 -0.001558 0.371730 2 6 0 -1.101751 -0.670502 -1.233504 3 6 0 -1.102496 0.673934 -1.231435 4 1 0 -2.328238 -0.003019 1.436403 5 1 0 -0.595273 -1.446394 -1.765233 6 1 0 -0.596875 1.452011 -1.760788 7 1 0 -3.665690 -0.001811 0.138498 8 8 0 -1.985406 1.165903 -0.254238 9 8 0 -1.984083 -1.166436 -0.257766 10 6 0 2.276753 -0.728007 -0.618997 11 6 0 1.666497 -1.420431 0.354507 12 6 0 1.663211 1.420565 0.360608 13 6 0 2.274737 0.733749 -0.616064 14 1 0 2.803620 -1.217714 -1.434550 15 1 0 2.799691 1.228181 -1.429996 16 6 0 0.927316 -0.774570 1.487630 17 1 0 -0.124498 -1.139401 1.459792 18 1 0 1.350485 -1.144232 2.444620 19 6 0 0.926923 0.768121 1.491849 20 1 0 -0.125115 1.132485 1.468614 21 1 0 1.352310 1.132808 2.449788 22 1 0 1.661002 2.509384 0.383721 23 1 0 1.667277 -2.509334 0.373233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290772 0.000000 3 C 2.290760 1.344438 0.000000 4 H 1.097064 3.013006 3.012984 0.000000 5 H 3.262588 1.068301 2.244551 3.916245 0.000000 6 H 3.262577 2.244546 1.068302 3.916217 2.898409 7 H 1.097899 2.983842 2.983841 1.863689 3.890819 8 O 1.457322 2.261015 1.405873 2.083790 3.322601 9 O 1.457328 1.405889 2.261015 2.083793 2.068726 10 C 5.022181 3.434417 3.709426 5.094725 3.174661 11 C 4.489491 3.278319 3.816923 4.374639 3.099932 12 C 4.487384 3.815596 3.277376 4.372139 4.223672 13 C 5.020938 3.708615 3.433360 5.093411 3.782932 14 H 5.819241 3.948643 4.344805 6.004484 3.422589 15 H 5.817042 4.343370 3.946350 6.002313 4.334918 16 C 3.772844 3.395956 3.689392 3.346125 3.653867 17 H 2.927682 2.903228 3.389302 2.479593 3.273631 18 H 4.599181 4.445951 4.778726 3.981441 4.647595 19 C 3.773045 3.689540 3.397600 3.345715 4.222528 20 H 2.928979 3.392052 2.907886 2.478742 4.162863 21 H 4.601021 4.779224 4.448375 3.982899 5.311475 22 H 4.939658 4.512194 3.689786 4.830564 5.035569 23 H 4.943442 3.691940 4.514399 4.834882 3.289682 6 7 8 9 10 6 H 0.000000 7 H 3.890823 0.000000 8 O 2.068712 2.083542 0.000000 9 O 3.322602 2.083549 2.332342 0.000000 10 C 3.783372 6.034383 4.678242 4.298539 0.000000 11 C 4.224718 5.521898 4.516203 3.710274 1.341481 12 C 3.099887 5.519934 3.708814 4.514169 2.439759 13 C 3.173712 6.033165 4.297266 4.677246 1.461760 14 H 4.335577 6.767929 5.478096 4.930472 1.087442 15 H 3.419969 6.765664 4.927824 5.476569 2.181251 16 C 4.222918 4.849022 3.909411 3.417048 2.502204 17 H 4.160611 3.947147 3.422762 2.531560 3.202595 18 H 5.312075 5.637848 4.873267 4.292171 3.227532 19 C 3.656407 4.849376 3.418876 3.908660 2.918238 20 H 3.279281 3.948608 2.535748 3.423622 3.686260 21 H 4.650823 5.640012 4.295719 4.873284 3.706031 22 H 3.288611 5.894054 3.938048 5.216302 3.444603 23 H 5.037130 5.897737 5.219500 3.941315 2.128170 11 12 13 14 15 11 C 0.000000 12 C 2.841004 0.000000 13 C 2.439765 1.341480 0.000000 14 H 2.129523 3.388753 2.181249 0.000000 15 H 3.388764 2.129522 1.087440 2.445902 0.000000 16 C 1.499164 2.574944 2.918235 3.500862 4.003666 17 H 2.123275 3.310217 3.684318 4.117915 4.744176 18 H 2.131835 3.319501 3.707943 4.143062 4.768773 19 C 2.574932 1.499170 2.502215 4.003667 3.500871 20 H 3.311870 2.123388 3.203773 4.746502 4.118930 21 H 3.317822 2.131698 3.226386 4.766481 4.142069 22 H 3.929927 1.089066 2.128173 4.301505 2.495529 23 H 1.089065 3.929921 3.444605 2.495524 4.301513 16 17 18 19 20 16 C 0.000000 17 H 1.113638 0.000000 18 H 1.109753 1.773551 0.000000 19 C 1.542697 2.178337 2.178135 0.000000 20 H 2.178263 2.271902 2.883301 1.113591 0.000000 21 H 2.178178 2.885132 2.277047 1.109773 1.773552 22 H 3.541365 4.202329 4.206262 2.190620 2.502610 23 H 2.190623 2.503555 2.500900 3.541347 4.204209 21 22 23 21 H 0.000000 22 H 2.501776 0.000000 23 H 4.204341 5.018733 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): 1.7833672 0.8060247 0.7731287 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 364.4589261807 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000245 0.000000 -0.000118 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) = -0.580032324312E-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=3.87D-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=3.84D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 43 RMS=7.22D-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 -0.000424852 -0.000000082 -0.000093870 2 6 -0.000186172 -0.000000860 0.000147287 3 6 -0.000186427 0.000001075 0.000147454 4 1 -0.000048249 -0.000000008 -0.000009410 5 1 -0.000010953 0.000002011 0.000021376 6 1 -0.000010987 -0.000001992 0.000021402 7 1 -0.000027618 -0.000000007 -0.000019070 8 8 -0.000448633 -0.000005360 -0.000014227 9 8 -0.000447892 0.000005376 -0.000014196 10 6 0.000455802 -0.000009623 0.000108073 11 6 0.000287019 0.000013485 -0.000021467 12 6 0.000284771 -0.000013414 -0.000024230 13 6 0.000453229 0.000009138 0.000106282 14 1 0.000046702 0.000002209 0.000023866 15 1 0.000046386 -0.000002119 0.000023187 16 6 0.000079029 -0.000005868 -0.000157989 17 1 0.000016219 0.000002209 -0.000028473 18 1 -0.000011922 0.000001731 -0.000015719 19 6 0.000082177 0.000005409 -0.000155633 20 1 0.000015646 -0.000001515 -0.000027475 21 1 -0.000010511 -0.000001832 -0.000014845 22 1 0.000023386 -0.000001391 -0.000001408 23 1 0.000023851 0.000001430 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455802 RMS 0.000141526 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 = 0.011955634 at pt 34 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25765 NET REACTION COORDINATE UP TO THIS POINT = 10.56326 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.606950 -0.001560 0.368798 2 6 0 -1.107479 -0.670494 -1.228688 3 6 0 -1.108232 0.673938 -1.226612 4 1 0 -2.347217 -0.003026 1.434673 5 1 0 -0.598121 -1.446364 -1.757745 6 1 0 -0.599740 1.451997 -1.753285 7 1 0 -3.678676 -0.001813 0.130523 8 8 0 -1.996525 1.165898 -0.254314 9 8 0 -1.995182 -1.166430 -0.257846 10 6 0 2.292086 -0.728015 -0.615810 11 6 0 1.675750 -1.420437 0.353853 12 6 0 1.672365 1.420568 0.359877 13 6 0 2.289980 0.733743 -0.612944 14 1 0 2.824073 -1.217720 -1.428054 15 1 0 2.819928 1.228163 -1.423660 16 6 0 0.929557 -0.774568 1.482357 17 1 0 -0.122204 -1.139119 1.448196 18 1 0 1.346760 -1.144299 2.441946 19 6 0 0.929270 0.768127 1.486653 20 1 0 -0.122688 1.132381 1.457431 21 1 0 1.349032 1.132719 2.447116 22 1 0 1.670093 2.509385 0.382988 23 1 0 1.676594 -2.509337 0.372671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290818 0.000000 3 C 2.290805 1.344433 0.000000 4 H 1.097066 3.012633 3.012607 0.000000 5 H 3.262673 1.068326 2.244547 3.915877 0.000000 6 H 3.262661 2.244542 1.068328 3.915845 2.898365 7 H 1.097894 2.984233 2.984232 1.863758 3.891286 8 O 1.457342 2.261004 1.405864 2.083758 3.322612 9 O 1.457348 1.405882 2.261004 2.083761 2.068777 10 C 5.049529 3.454847 3.728366 5.123789 3.189567 11 C 4.511647 3.288345 3.825549 4.400169 3.103225 12 C 4.509443 3.824083 3.287267 4.397595 4.225959 13 C 5.048209 3.727431 3.453695 5.122417 3.795334 14 H 5.848396 3.974456 4.368291 6.034312 3.445633 15 H 5.846036 4.366628 3.971956 6.032021 4.352903 16 C 3.787406 3.392656 3.686363 3.366719 3.644636 17 H 2.938215 2.890689 3.378465 2.498314 3.255603 18 H 4.608212 4.440870 4.774022 3.995318 4.638018 19 C 3.787726 3.686604 3.394420 3.366414 4.214618 20 H 2.939814 3.381627 2.895782 2.497637 4.148893 21 H 4.610401 4.774679 4.443524 3.997151 5.303200 22 H 4.959652 4.519296 3.698482 4.853558 5.037408 23 H 4.963639 3.700913 4.521748 4.858035 3.292858 6 7 8 9 10 6 H 0.000000 7 H 3.891291 0.000000 8 O 2.068761 2.083575 0.000000 9 O 3.322613 2.083582 2.332331 0.000000 10 C 3.795914 6.060890 4.702102 4.324466 0.000000 11 C 4.227146 5.543668 4.532615 3.730206 1.341478 12 C 3.103048 5.541608 3.728652 4.530457 2.439760 13 C 3.188534 6.059591 4.323135 4.700996 1.461762 14 H 4.353809 6.796568 5.504312 4.959560 1.087456 15 H 3.442802 6.794129 4.956759 5.502589 2.181255 16 C 4.214941 4.864198 3.917064 3.425779 2.502191 17 H 4.146252 3.959574 3.424138 2.533648 3.202798 18 H 5.303733 5.648270 4.876923 4.296270 3.227507 19 C 3.647293 4.864675 3.427749 3.916402 2.918228 20 H 3.261661 3.961330 2.538200 3.425337 3.686534 21 H 4.641447 5.650807 4.300184 4.877159 3.705833 22 H 3.291485 5.914321 3.956665 5.230346 3.444595 23 H 5.039202 5.918212 5.233762 3.960163 2.128152 11 12 13 14 15 11 C 0.000000 12 C 2.841013 0.000000 13 C 2.439767 1.341476 0.000000 14 H 2.129538 3.388759 2.181253 0.000000 15 H 3.388772 2.129536 1.087454 2.445890 0.000000 16 C 1.499158 2.574946 2.918226 3.500867 4.003670 17 H 2.123526 3.310122 3.684364 4.118196 4.744230 18 H 2.131811 3.319574 3.707972 4.143035 4.768827 19 C 2.574933 1.499164 2.502203 4.003670 3.500877 20 H 3.311970 2.123651 3.204112 4.746830 4.119326 21 H 3.317695 2.131658 3.226226 4.766262 4.141926 22 H 3.929934 1.089065 2.128156 4.301494 2.495521 23 H 1.089064 3.929928 3.444597 2.495515 4.301503 16 17 18 19 20 16 C 0.000000 17 H 1.113672 0.000000 18 H 1.109761 1.773533 0.000000 19 C 1.542701 2.178224 2.178131 0.000000 20 H 2.178140 2.271519 2.883023 1.113621 0.000000 21 H 2.178179 2.885070 2.277026 1.109783 1.773538 22 H 3.541378 4.202211 4.206336 2.190634 2.502925 23 H 2.190637 2.503982 2.500803 3.541358 4.204311 21 22 23 21 H 0.000000 22 H 2.501783 0.000000 23 H 4.204188 5.018737 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): 1.7890106 0.8001559 0.7666892 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 364.1316014184 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.580885500086E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-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=4.21D-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 -0.000390876 -0.000000071 -0.000087461 2 6 -0.000162977 -0.000000717 0.000148102 3 6 -0.000163224 0.000001151 0.000148364 4 1 -0.000045705 -0.000000013 -0.000010104 5 1 -0.000009558 0.000002198 0.000021396 6 1 -0.000009593 -0.000002159 0.000021439 7 1 -0.000023576 -0.000000004 -0.000018269 8 8 -0.000404523 -0.000005968 -0.000004838 9 8 -0.000403789 0.000006108 -0.000004982 10 6 0.000422094 -0.000010970 0.000103706 11 6 0.000259821 0.000015321 -0.000027252 12 6 0.000257320 -0.000015349 -0.000030426 13 6 0.000419310 0.000010381 0.000101788 14 1 0.000042898 0.000002482 0.000024190 15 1 0.000042598 -0.000002365 0.000023429 16 6 0.000059630 -0.000006508 -0.000159993 17 1 0.000015647 0.000002240 -0.000027859 18 1 -0.000013333 0.000001949 -0.000017141 19 6 0.000062543 0.000005817 -0.000157700 20 1 0.000014913 -0.000001554 -0.000026888 21 1 -0.000011905 -0.000001999 -0.000016143 22 1 0.000020892 -0.000001573 -0.000001958 23 1 0.000021394 0.000001605 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422094 RMS 0.000130013 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 = 0.014411982 at pt 25 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 10.82092 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621019 -0.001563 0.365870 2 6 0 -1.112907 -0.670481 -1.223532 3 6 0 -1.113669 0.673946 -1.221446 4 1 0 -2.366500 -0.003035 1.433005 5 1 0 -0.600610 -1.446326 -1.749834 6 1 0 -0.602246 1.451988 -1.745351 7 1 0 -3.691532 -0.001815 0.122223 8 8 0 -2.007428 1.165894 -0.254174 9 8 0 -2.006064 -1.166421 -0.257715 10 6 0 2.307533 -0.728027 -0.612565 11 6 0 1.684814 -1.420444 0.353009 12 6 0 1.681310 1.420567 0.358941 13 6 0 2.305324 0.733734 -0.609778 14 1 0 2.844869 -1.217729 -1.421300 15 1 0 2.840480 1.228144 -1.417090 16 6 0 0.931348 -0.774568 1.476658 17 1 0 -0.120304 -1.138864 1.435959 18 1 0 1.342351 -1.144359 2.438907 19 6 0 0.931166 0.768130 1.481031 20 1 0 -0.120662 1.132301 1.445632 21 1 0 1.345093 1.132618 2.444077 22 1 0 1.678906 2.509384 0.382007 23 1 0 1.685675 -2.509343 0.371895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290863 0.000000 3 C 2.290849 1.344429 0.000000 4 H 1.097069 3.012336 3.012308 0.000000 5 H 3.262759 1.068353 2.244543 3.915600 0.000000 6 H 3.262746 2.244537 1.068354 3.915564 2.898318 7 H 1.097889 2.984540 2.984540 1.863829 3.891659 8 O 1.457363 2.260994 1.405856 2.083724 3.322623 9 O 1.457369 1.405876 2.260994 2.083727 2.068832 10 C 5.076979 3.475055 3.747118 5.153306 3.204158 11 C 4.533607 3.297753 3.833652 4.425900 3.105766 12 C 4.531284 3.832017 3.296509 4.423237 4.227666 13 C 5.075569 3.746040 3.473791 5.151867 3.807471 14 H 5.877838 4.000324 4.391857 6.064727 3.468648 15 H 5.875296 4.389933 3.997588 6.062301 4.370882 16 C 3.801408 3.388339 3.682398 3.387177 3.634337 17 H 2.948240 2.877071 3.366727 2.517045 3.236434 18 H 4.616467 4.434671 4.768275 4.008744 4.627292 19 C 3.801846 3.682730 3.390222 3.386976 4.205787 20 H 2.950139 3.370313 2.882613 2.516533 4.134086 21 H 4.619021 4.769097 4.437561 4.010972 5.293921 22 H 4.979405 4.525872 3.706531 4.876695 5.038708 23 H 4.983634 3.709294 4.528619 4.881358 3.295275 6 7 8 9 10 6 H 0.000000 7 H 3.891666 0.000000 8 O 2.068814 2.083609 0.000000 9 O 3.322624 2.083618 2.332319 0.000000 10 C 3.808214 6.087371 4.725915 4.350314 0.000000 11 C 4.229023 5.565148 4.548678 3.749679 1.341475 12 C 3.105424 5.562970 3.748006 4.546372 2.439761 13 C 3.203027 6.085979 4.348912 4.724680 1.461765 14 H 4.372072 6.825354 5.530699 4.988799 1.087470 15 H 3.465578 6.822717 4.985826 5.528750 2.181260 16 C 4.206045 4.878797 3.923975 3.433655 2.502180 17 H 4.131043 3.971454 3.424864 2.534834 3.203066 18 H 5.294383 5.657950 4.879648 4.299318 3.227443 19 C 3.637109 4.879397 3.435766 3.923398 2.918222 20 H 3.242915 3.973505 2.539755 3.426406 3.686886 21 H 4.630922 5.660878 4.303611 4.880114 3.705584 22 H 3.293539 5.934241 3.974764 5.244024 3.444587 23 H 5.040780 5.938382 5.247698 3.978540 2.128134 11 12 13 14 15 11 C 0.000000 12 C 2.841020 0.000000 13 C 2.439769 1.341473 0.000000 14 H 2.129553 3.388766 2.181258 0.000000 15 H 3.388780 2.129551 1.087468 2.445880 0.000000 16 C 1.499152 2.574947 2.918219 3.500874 4.003676 17 H 2.123798 3.310055 3.684472 4.118544 4.744350 18 H 2.131777 3.319638 3.707968 4.142963 4.768844 19 C 2.574932 1.499158 2.502194 4.003676 3.500886 20 H 3.312111 2.123935 3.204524 4.747244 4.119797 21 H 3.317545 2.131608 3.226017 4.765984 4.141729 22 H 3.929940 1.089064 2.128138 4.301484 2.495513 23 H 1.089062 3.929933 3.444589 2.495505 4.301494 16 17 18 19 20 16 C 0.000000 17 H 1.113705 0.000000 18 H 1.109770 1.773497 0.000000 19 C 1.542704 2.178129 2.178121 0.000000 20 H 2.178035 2.271185 2.882738 1.113650 0.000000 21 H 2.178174 2.885017 2.276984 1.109795 1.773508 22 H 3.541390 4.202105 4.206417 2.190647 2.503218 23 H 2.190651 2.504397 2.500718 3.541369 4.204442 21 22 23 21 H 0.000000 22 H 2.501809 0.000000 23 H 4.204023 5.018742 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): 1.7950111 0.7945034 0.7604188 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 363.8210821400 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000210 0.000000 -0.000154 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) = -0.581671798920E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=4.24D-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=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.28D-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 -0.000357799 -0.000000075 -0.000080732 2 6 -0.000144844 -0.000000559 0.000144546 3 6 -0.000145092 0.000001244 0.000144917 4 1 -0.000042805 -0.000000021 -0.000010617 5 1 -0.000008625 0.000002321 0.000020850 6 1 -0.000008657 -0.000002257 0.000020921 7 1 -0.000019945 0.000000003 -0.000017102 8 8 -0.000365091 -0.000006368 0.000001631 9 8 -0.000364393 0.000006633 0.000001238 10 6 0.000389451 -0.000012199 0.000099957 11 6 0.000235796 0.000016943 -0.000030789 12 6 0.000233066 -0.000017082 -0.000034404 13 6 0.000386486 0.000011499 0.000097951 14 1 0.000039089 0.000002723 0.000024373 15 1 0.000038814 -0.000002579 0.000023529 16 6 0.000045481 -0.000007041 -0.000158305 17 1 0.000015350 0.000002234 -0.000026757 18 1 -0.000014078 0.000002133 -0.000018156 19 6 0.000048079 0.000006134 -0.000156135 20 1 0.000014459 -0.000001574 -0.000025841 21 1 -0.000012668 -0.000002130 -0.000017052 22 1 0.000018697 -0.000001739 -0.000002324 23 1 0.000019228 0.000001756 -0.000001700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389451 RMS 0.000119388 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 = 0.016990058 at pt 144 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25768 NET REACTION COORDINATE UP TO THIS POINT = 11.07861 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635012 -0.001566 0.362970 2 6 0 -1.118152 -0.670462 -1.218158 3 6 0 -1.118923 0.673961 -1.216055 4 1 0 -2.385917 -0.003050 1.431387 5 1 0 -0.602903 -1.446278 -1.741668 6 1 0 -0.604557 1.451988 -1.737149 7 1 0 -3.704236 -0.001817 0.113751 8 8 0 -2.018149 1.165893 -0.253866 9 8 0 -2.016764 -1.166410 -0.257426 10 6 0 2.323073 -0.728042 -0.609241 11 6 0 1.693729 -1.420454 0.352028 12 6 0 1.690081 1.420563 0.357847 13 6 0 2.320745 0.733721 -0.606546 14 1 0 2.865936 -1.217745 -1.414295 15 1 0 2.861275 1.228121 -1.410295 16 6 0 0.932799 -0.774570 1.470624 17 1 0 -0.118685 -1.138638 1.423240 18 1 0 1.337426 -1.144406 2.435566 19 6 0 0.932718 0.768131 1.475073 20 1 0 -0.118929 1.132242 1.433366 21 1 0 1.340651 1.132507 2.440732 22 1 0 1.687479 2.509381 0.380827 23 1 0 1.694560 -2.509351 0.370958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290907 0.000000 3 C 2.290891 1.344425 0.000000 4 H 1.097071 3.012102 3.012071 0.000000 5 H 3.262845 1.068379 2.244539 3.915395 0.000000 6 H 3.262831 2.244532 1.068381 3.915354 2.898270 7 H 1.097885 2.984778 2.984779 1.863902 3.891955 8 O 1.457383 2.260985 1.405849 2.083689 3.322636 9 O 1.457389 1.405871 2.260985 2.083692 2.068888 10 C 5.104465 3.495157 3.765789 5.183084 3.218631 11 C 4.555366 3.306757 3.841415 4.451691 3.107853 12 C 4.552901 3.839577 3.305312 4.448924 4.229009 13 C 5.102954 3.764547 3.493764 5.181570 3.819505 14 H 5.907469 4.026281 4.415535 6.095518 3.491739 15 H 5.904724 4.413317 4.023281 6.092943 4.388934 16 C 3.814932 3.383310 3.677778 3.407441 3.623312 17 H 2.957871 2.862710 3.354381 2.535737 3.216481 18 H 4.624068 4.427662 4.761769 4.021735 4.615765 19 C 3.815482 3.678195 3.385302 3.407340 4.196327 20 H 2.960058 3.358388 2.868701 2.535375 4.118718 21 H 4.626998 4.762760 4.430785 4.024372 5.283938 22 H 4.998910 4.532077 3.714120 4.899851 5.039650 23 H 5.003422 3.717277 4.535170 4.904726 3.297218 6 7 8 9 10 6 H 0.000000 7 H 3.891965 0.000000 8 O 2.068870 2.083645 0.000000 9 O 3.322637 2.083654 2.332306 0.000000 10 C 3.820435 6.113802 4.749683 4.376085 0.000000 11 C 4.230567 5.586352 4.564464 3.768783 1.341472 12 C 3.107307 5.584031 3.766964 4.561983 2.439763 13 C 3.217384 6.112302 4.374604 4.748301 1.461768 14 H 4.390447 6.854237 5.557212 5.018141 1.087483 15 H 3.488400 6.851379 5.014975 5.555010 2.181266 16 C 4.196526 4.892887 3.930312 3.440874 2.502173 17 H 4.115273 3.982876 3.425129 2.535372 3.203397 18 H 5.284327 5.666983 4.881640 4.301544 3.227338 19 C 3.626189 4.893604 3.443118 3.929815 2.918217 20 H 3.223389 3.985210 2.540654 3.427004 3.687313 21 H 4.619587 5.670310 4.306217 4.882347 3.705285 22 H 3.295046 5.953825 3.992427 5.257397 3.444579 23 H 5.042048 5.958261 5.261371 3.996533 2.128116 11 12 13 14 15 11 C 0.000000 12 C 2.841025 0.000000 13 C 2.439772 1.341470 0.000000 14 H 2.129568 3.388774 2.181264 0.000000 15 H 3.388790 2.129567 1.087481 2.445873 0.000000 16 C 1.499146 2.574948 2.918214 3.500883 4.003684 17 H 2.124090 3.310017 3.684642 4.118959 4.744537 18 H 2.131732 3.319691 3.707928 4.142843 4.768820 19 C 2.574931 1.499153 2.502187 4.003684 3.500896 20 H 3.312292 2.124238 3.205007 4.747739 4.120341 21 H 3.317372 2.131545 3.225759 4.765649 4.141479 22 H 3.929945 1.089063 2.128121 4.301475 2.495504 23 H 1.089061 3.929938 3.444581 2.495495 4.301485 16 17 18 19 20 16 C 0.000000 17 H 1.113737 0.000000 18 H 1.109782 1.773443 0.000000 19 C 1.542707 2.178051 2.178103 0.000000 20 H 2.177946 2.270903 2.882447 1.113678 0.000000 21 H 2.178163 2.884970 2.276922 1.109809 1.773459 22 H 3.541402 4.202011 4.206501 2.190659 2.503489 23 H 2.190664 2.504797 2.500645 3.541378 4.204599 21 22 23 21 H 0.000000 22 H 2.501855 0.000000 23 H 4.203849 5.018746 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): 1.8012976 0.7890223 0.7542913 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 363.5236231209 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.582394805866E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=1.67D-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 -0.000325589 -0.000000081 -0.000073705 2 6 -0.000130900 -0.000000384 0.000137150 3 6 -0.000131115 0.000001347 0.000137672 4 1 -0.000039607 -0.000000030 -0.000010864 5 1 -0.000008048 0.000002367 0.000019794 6 1 -0.000008083 -0.000002281 0.000019895 7 1 -0.000016770 0.000000005 -0.000015665 8 8 -0.000329583 -0.000006545 0.000005646 9 8 -0.000328926 0.000006928 0.000004913 10 6 0.000357591 -0.000013267 0.000096527 11 6 0.000214404 0.000018297 -0.000032367 12 6 0.000211487 -0.000018567 -0.000036417 13 6 0.000354469 0.000012455 0.000094436 14 1 0.000035276 0.000002926 0.000024359 15 1 0.000035033 -0.000002755 0.000023446 16 6 0.000035870 -0.000007447 -0.000153237 17 1 0.000015230 0.000002191 -0.000025226 18 1 -0.000014218 0.000002281 -0.000018757 19 6 0.000038073 0.000006348 -0.000151270 20 1 0.000014203 -0.000001573 -0.000024386 21 1 -0.000012860 -0.000002219 -0.000017576 22 1 0.000016757 -0.000001879 -0.000002530 23 1 0.000017308 0.000001884 -0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357591 RMS 0.000109386 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 = 0.019736366 at pt 191 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 11.33630 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648896 -0.001571 0.360119 2 6 0 -1.123334 -0.670436 -1.212689 3 6 0 -1.124114 0.673984 -1.210561 4 1 0 -2.405311 -0.003073 1.429808 5 1 0 -0.605171 -1.446219 -1.733417 6 1 0 -0.606841 1.451997 -1.728844 7 1 0 -3.716784 -0.001817 0.105253 8 8 0 -2.028732 1.165893 -0.253437 9 8 0 -2.027325 -1.166397 -0.257031 10 6 0 2.338692 -0.728063 -0.605817 11 6 0 1.702542 -1.420467 0.350965 12 6 0 1.698726 1.420555 0.356647 13 6 0 2.336231 0.733705 -0.603228 14 1 0 2.887207 -1.217767 -1.407046 15 1 0 2.882246 1.228093 -1.403284 16 6 0 0.934026 -0.774573 1.464350 17 1 0 -0.117229 -1.138444 1.410197 18 1 0 1.332162 -1.144439 2.431992 19 6 0 0.934039 0.768130 1.468870 20 1 0 -0.117376 1.132200 1.420780 21 1 0 1.335871 1.132390 2.437145 22 1 0 1.695860 2.509374 0.379495 23 1 0 1.703300 -2.509362 0.369912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290949 0.000000 3 C 2.290932 1.344421 0.000000 4 H 1.097073 3.011914 3.011880 0.000000 5 H 3.262930 1.068405 2.244535 3.915247 0.000000 6 H 3.262915 2.244527 1.068407 3.915201 2.898220 7 H 1.097880 2.984963 2.984964 1.863977 3.892189 8 O 1.457404 2.260976 1.405843 2.083653 3.322648 9 O 1.457410 1.405866 2.260976 2.083655 2.068946 10 C 5.131944 3.515286 3.784504 5.212958 3.233196 11 C 4.576938 3.315590 3.849035 4.477428 3.109800 12 C 4.574306 3.846958 3.313901 4.474540 4.230213 13 C 5.130317 3.783073 3.513745 5.211362 3.831610 14 H 5.937209 4.052381 4.439372 6.126497 3.515027 15 H 5.934239 4.436825 4.049087 6.123760 4.407155 16 C 3.828079 3.377886 3.672793 3.427474 3.611917 17 H 2.967235 2.847948 3.341719 2.554363 3.196110 18 H 4.631159 4.420163 4.754803 4.034327 4.603799 19 C 3.828733 3.673284 3.379972 3.427468 4.186544 20 H 2.969686 3.346134 2.854372 2.554129 4.103065 21 H 4.634466 4.755960 4.423508 4.037381 5.273561 22 H 5.018180 4.538072 3.721450 4.922921 5.040422 23 H 5.023019 3.725069 4.541570 4.928036 3.298986 6 7 8 9 10 6 H 0.000000 7 H 3.892201 0.000000 8 O 2.068925 2.083681 0.000000 9 O 3.322649 2.083691 2.332293 0.000000 10 C 3.832755 6.140182 4.773429 4.401805 0.000000 11 C 4.232009 5.607320 4.580061 3.787627 1.341470 12 C 3.109003 5.604828 3.785630 4.577377 2.439765 13 C 3.231814 6.138560 4.400231 4.771882 1.461772 14 H 4.409032 6.883188 5.583825 5.047554 1.087496 15 H 3.511389 6.880084 5.044177 5.581341 2.181273 16 C 4.186690 4.906560 3.936259 3.447648 2.502167 17 H 4.099229 3.993944 3.425126 2.535526 3.203790 18 H 5.273876 5.675487 4.883111 4.303194 3.227190 19 C 3.614880 4.907385 3.450010 3.935836 2.918213 20 H 3.203432 3.996542 2.541145 3.427317 3.687810 21 H 4.607791 5.679213 4.308237 4.884065 3.704936 22 H 3.296296 5.973107 4.009754 5.270537 3.444571 23 H 5.043203 5.977887 5.274858 4.014246 2.128097 11 12 13 14 15 11 C 0.000000 12 C 2.841030 0.000000 13 C 2.439775 1.341468 0.000000 14 H 2.129583 3.388783 2.181270 0.000000 15 H 3.388799 2.129582 1.087494 2.445868 0.000000 16 C 1.499139 2.574949 2.918211 3.500893 4.003693 17 H 2.124400 3.310006 3.684873 4.119441 4.744790 18 H 2.131677 3.319733 3.707849 4.142675 4.768754 19 C 2.574930 1.499148 2.502182 4.003692 3.500906 20 H 3.312509 2.124560 3.205556 4.748312 4.120954 21 H 3.317178 2.131472 3.225451 4.765258 4.141175 22 H 3.929950 1.089062 2.128103 4.301467 2.495494 23 H 1.089060 3.929942 3.444573 2.495483 4.301478 16 17 18 19 20 16 C 0.000000 17 H 1.113765 0.000000 18 H 1.109795 1.773369 0.000000 19 C 1.542710 2.177989 2.178079 0.000000 20 H 2.177873 2.270669 2.882152 1.113702 0.000000 21 H 2.178146 2.884928 2.276838 1.109824 1.773393 22 H 3.541414 4.201931 4.206587 2.190671 2.503739 23 H 2.190677 2.505181 2.500586 3.541387 4.204778 21 22 23 21 H 0.000000 22 H 2.501920 0.000000 23 H 4.203666 5.018751 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): 1.8077954 0.7836641 0.7482765 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 363.2350942390 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.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) = -0.583056828312E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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=7.21D-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= 41 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 -0.000294232 -0.000000104 -0.000066430 2 6 -0.000120240 -0.000000202 0.000126546 3 6 -0.000120426 0.000001462 0.000127235 4 1 -0.000036159 -0.000000043 -0.000010800 5 1 -0.000007731 0.000002340 0.000018295 6 1 -0.000007767 -0.000002230 0.000018434 7 1 -0.000014074 0.000000010 -0.000014025 8 8 -0.000297330 -0.000006490 0.000007652 9 8 -0.000296732 0.000006979 0.000006503 10 6 0.000326289 -0.000014139 0.000093105 11 6 0.000195178 0.000019353 -0.000032240 12 6 0.000192119 -0.000019762 -0.000036734 13 6 0.000323046 0.000013220 0.000090970 14 1 0.000031476 0.000003084 0.000024120 15 1 0.000031272 -0.000002887 0.000023144 16 6 0.000030033 -0.000007719 -0.000145204 17 1 0.000015208 0.000002115 -0.000023345 18 1 -0.000013837 0.000002386 -0.000018955 19 6 0.000031775 0.000006462 -0.000143504 20 1 0.000014066 -0.000001556 -0.000022601 21 1 -0.000012562 -0.000002266 -0.000017726 22 1 0.000015034 -0.000001995 -0.000002598 23 1 0.000015596 0.000001982 -0.000001840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326289 RMS 0.000099821 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 = 0.022515257 at pt 191 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.59400 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662649 -0.001578 0.357338 2 6 0 -1.128579 -0.670400 -1.207249 3 6 0 -1.129367 0.674017 -1.205085 4 1 0 -2.424538 -0.003108 1.428260 5 1 0 -0.607585 -1.446145 -1.725253 6 1 0 -0.609270 1.452020 -1.720601 7 1 0 -3.729180 -0.001817 0.096872 8 8 0 -2.039224 1.165896 -0.252935 9 8 0 -2.037797 -1.166381 -0.256581 10 6 0 2.354381 -0.728089 -0.602273 11 6 0 1.711310 -1.420483 0.349874 12 6 0 1.707297 1.420544 0.355392 13 6 0 2.351772 0.733683 -0.599806 14 1 0 2.908627 -1.217797 -1.399564 15 1 0 2.903339 1.228060 -1.396069 16 6 0 0.935150 -0.774579 1.457929 17 1 0 -0.115817 -1.138284 1.396981 18 1 0 1.326731 -1.144454 2.428256 19 6 0 0.935243 0.768127 1.462511 20 1 0 -0.115890 1.132171 1.408015 21 1 0 1.330915 1.132269 2.433384 22 1 0 1.704105 2.509364 0.378061 23 1 0 1.711954 -2.509377 0.368815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290988 0.000000 3 C 2.290970 1.344419 0.000000 4 H 1.097075 3.011759 3.011722 0.000000 5 H 3.263012 1.068431 2.244531 3.915140 0.000000 6 H 3.262996 2.244522 1.068433 3.915089 2.898170 7 H 1.097875 2.985107 2.985109 1.864051 3.892375 8 O 1.457425 2.260967 1.405835 2.083616 3.322660 9 O 1.457431 1.405861 2.260967 2.083618 2.069002 10 C 5.159387 3.535582 3.803391 5.242779 3.248066 11 C 4.598355 3.324489 3.856718 4.503010 3.111926 12 C 4.595527 3.854359 3.322507 4.499988 4.231509 13 C 5.157631 3.801747 3.533872 5.241092 3.843966 14 H 5.966993 4.078684 4.463427 6.157491 3.538638 15 H 5.963779 4.460512 4.075065 6.154582 4.425643 16 C 3.840962 3.372388 3.667738 3.447252 3.600511 17 H 2.976460 2.833128 3.329033 2.572896 3.175683 18 H 4.637891 4.412502 4.747676 4.046564 4.591757 19 C 3.841703 3.668288 3.374543 3.447333 4.176740 20 H 2.979143 3.333827 2.839952 2.572765 4.087401 21 H 4.641566 4.748993 4.416043 4.050035 5.263104 22 H 5.037241 4.544029 3.728728 4.945819 5.041219 23 H 5.042455 3.732887 4.547996 4.951199 3.300886 6 7 8 9 10 6 H 0.000000 7 H 3.892390 0.000000 8 O 2.068980 2.083716 0.000000 9 O 3.322661 2.083727 2.332281 0.000000 10 C 3.845356 6.166523 4.797185 4.427509 0.000000 11 C 4.233584 5.628104 4.595567 3.806331 1.341468 12 C 3.110823 5.625409 3.804119 4.592648 2.439767 13 C 3.246530 6.164763 4.425830 4.795452 1.461776 14 H 4.427932 6.912193 5.610524 5.077022 1.087508 15 H 3.534671 6.908819 5.073415 5.607727 2.181280 16 C 4.176844 4.919920 3.942004 3.454195 2.502162 17 H 4.083196 4.004776 3.425049 2.535559 3.204241 18 H 5.263345 5.683592 4.884277 4.304518 3.227001 19 C 3.603531 4.920836 3.456650 3.941645 2.918210 20 H 3.183389 4.007604 2.541477 3.427528 3.688369 21 H 4.595884 5.687707 4.309904 4.885481 3.704541 22 H 3.297584 5.992136 4.026856 5.283531 3.444563 23 H 5.044444 5.997312 5.288246 4.031797 2.128077 11 12 13 14 15 11 C 0.000000 12 C 2.841034 0.000000 13 C 2.439777 1.341466 0.000000 14 H 2.129597 3.388791 2.181278 0.000000 15 H 3.388810 2.129596 1.087506 2.445866 0.000000 16 C 1.499133 2.574949 2.918209 3.500902 4.003702 17 H 2.124726 3.310023 3.685162 4.119981 4.745104 18 H 2.131611 3.319761 3.707731 4.142460 4.768645 19 C 2.574928 1.499142 2.502178 4.003700 3.500917 20 H 3.312758 2.124897 3.206165 4.748953 4.121629 21 H 3.316964 2.131388 3.225099 4.764816 4.140821 22 H 3.929955 1.089061 2.128084 4.301459 2.495483 23 H 1.089059 3.929946 3.444566 2.495469 4.301471 16 17 18 19 20 16 C 0.000000 17 H 1.113789 0.000000 18 H 1.109811 1.773277 0.000000 19 C 1.542713 2.177940 2.178048 0.000000 20 H 2.177814 2.270482 2.881853 1.113723 0.000000 21 H 2.178121 2.884888 2.276733 1.109842 1.773310 22 H 3.541425 4.201863 4.206674 2.190682 2.503967 23 H 2.190689 2.505548 2.500542 3.541396 4.204976 21 22 23 21 H 0.000000 22 H 2.502002 0.000000 23 H 4.203477 5.018756 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): 1.8144260 0.7783794 0.7423434 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 362.9512198147 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000184 0.000000 -0.000180 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.583659425548E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=5.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.20D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-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=5.89D-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=2.34D-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 -0.000263747 -0.000000144 -0.000058958 2 6 -0.000112010 -0.000000007 0.000113431 3 6 -0.000112163 0.000001566 0.000114294 4 1 -0.000032529 -0.000000059 -0.000010401 5 1 -0.000007576 0.000002237 0.000016439 6 1 -0.000007614 -0.000002104 0.000016622 7 1 -0.000011852 0.000000015 -0.000012253 8 8 -0.000267747 -0.000006211 0.000008106 9 8 -0.000267207 0.000006797 0.000006473 10 6 0.000295470 -0.000014787 0.000089460 11 6 0.000177672 0.000020086 -0.000030706 12 6 0.000174525 -0.000020640 -0.000035636 13 6 0.000292138 0.000013772 0.000087314 14 1 0.000027711 0.000003196 0.000023637 15 1 0.000027554 -0.000002974 0.000022608 16 6 0.000027141 -0.000007856 -0.000134724 17 1 0.000015212 0.000002016 -0.000021208 18 1 -0.000013038 0.000002451 -0.000018781 19 6 0.000028396 0.000006482 -0.000133338 20 1 0.000013985 -0.000001527 -0.000020570 21 1 -0.000011871 -0.000002273 -0.000017536 22 1 0.000013494 -0.000002082 -0.000002548 23 1 0.000014056 0.000002046 -0.000001726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295470 RMS 0.000090581 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 = 0.025327151 at pt 191 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 11.85170 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676252 -0.001588 0.354650 2 6 0 -1.134008 -0.670352 -1.201958 3 6 0 -1.134803 0.674063 -1.199743 4 1 0 -2.443460 -0.003158 1.426743 5 1 0 -0.610311 -1.446055 -1.717347 6 1 0 -0.612009 1.452061 -1.712585 7 1 0 -3.741436 -0.001818 0.088752 8 8 0 -2.049673 1.165903 -0.252403 9 8 0 -2.048227 -1.166364 -0.256126 10 6 0 2.370138 -0.728122 -0.598592 11 6 0 1.720087 -1.420503 0.348810 12 6 0 1.715847 1.420527 0.354131 13 6 0 2.367364 0.733654 -0.596266 14 1 0 2.930142 -1.217838 -1.391860 15 1 0 2.924499 1.228020 -1.388665 16 6 0 0.936281 -0.774586 1.451453 17 1 0 -0.114337 -1.138157 1.383733 18 1 0 1.321294 -1.144449 2.424430 19 6 0 0.936440 0.768122 1.456085 20 1 0 -0.114365 1.132151 1.395202 21 1 0 1.325938 1.132149 2.429516 22 1 0 1.712271 2.509350 0.376573 23 1 0 1.720585 -2.509397 0.367724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291024 0.000000 3 C 2.291005 1.344417 0.000000 4 H 1.097077 3.011624 3.011584 0.000000 5 H 3.263091 1.068456 2.244527 3.915058 0.000000 6 H 3.263075 2.244518 1.068458 3.915003 2.898120 7 H 1.097870 2.985222 2.985225 1.864126 3.892526 8 O 1.457446 2.260958 1.405826 2.083578 3.322671 9 O 1.457452 1.405853 2.260957 2.083580 2.069057 10 C 5.186769 3.556181 3.822580 5.272407 3.263452 11 C 4.619648 3.333686 3.864663 4.528347 3.114548 12 C 4.616594 3.861976 3.331357 4.525174 4.233122 13 C 5.184870 3.820693 3.554281 5.270624 3.856747 14 H 5.996767 4.105255 4.487759 6.188341 3.562700 15 H 5.993287 4.484434 4.101280 6.185248 4.444501 16 C 3.853686 3.367127 3.662897 3.466751 3.589444 17 H 2.985667 2.818574 3.316600 2.591309 3.155548 18 H 4.644405 4.404993 4.740679 4.058485 4.579998 19 C 3.854498 3.663489 3.369320 3.466908 4.167215 20 H 2.988541 3.321736 2.825753 2.591255 4.071986 21 H 4.648436 4.742146 4.408698 4.062368 5.252872 22 H 5.056128 4.550118 3.736159 4.968465 5.042233 23 H 5.061763 3.740947 4.554625 4.974135 3.303224 6 7 8 9 10 6 H 0.000000 7 H 3.892543 0.000000 8 O 2.069033 2.083751 0.000000 9 O 3.322672 2.083763 2.332270 0.000000 10 C 3.858417 6.192843 4.820986 4.453234 0.000000 11 C 4.235522 5.648764 4.611078 3.825013 1.341465 12 C 3.113073 5.645833 3.822546 4.607892 2.439769 13 C 3.261739 6.190929 4.451438 4.819046 1.461780 14 H 4.447253 6.941244 5.637299 5.106535 1.087520 15 H 3.558372 6.937575 5.102680 5.634157 2.181289 16 C 4.167289 4.933068 3.947726 3.460723 2.502157 17 H 4.067443 4.015481 3.425077 2.535717 3.204740 18 H 5.253039 5.691418 4.885343 4.305756 3.226773 19 C 3.592483 4.934058 3.463240 3.947421 2.918207 20 H 3.163596 4.018500 2.541881 3.427810 3.688982 21 H 4.584211 5.695905 4.311447 4.886801 3.704106 22 H 3.299200 6.010967 4.043846 5.296464 3.444555 23 H 5.045972 6.016598 5.301625 4.049304 2.128057 11 12 13 14 15 11 C 0.000000 12 C 2.841039 0.000000 13 C 2.439780 1.341463 0.000000 14 H 2.129610 3.388800 2.181286 0.000000 15 H 3.388820 2.129609 1.087517 2.445866 0.000000 16 C 1.499127 2.574949 2.918208 3.500911 4.003712 17 H 2.125064 3.310063 3.685500 4.120572 4.745472 18 H 2.131535 3.319776 3.707578 4.142203 4.768497 19 C 2.574925 1.499137 2.502174 4.003707 3.500927 20 H 3.313034 2.125245 3.206825 4.749651 4.122354 21 H 3.316735 2.131294 3.224705 4.764328 4.140422 22 H 3.929959 1.089060 2.128064 4.301452 2.495470 23 H 1.089058 3.929951 3.444558 2.495454 4.301464 16 17 18 19 20 16 C 0.000000 17 H 1.113808 0.000000 18 H 1.109828 1.773169 0.000000 19 C 1.542715 2.177904 2.178011 0.000000 20 H 2.177767 2.270337 2.881551 1.113739 0.000000 21 H 2.178091 2.884848 2.276609 1.109862 1.773211 22 H 3.541435 4.201806 4.206760 2.190693 2.504173 23 H 2.190701 2.505896 2.500512 3.541404 4.205190 21 22 23 21 H 0.000000 22 H 2.502101 0.000000 23 H 4.203284 5.018762 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): 1.8211090 0.7731213 0.7364628 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 362.6678416441 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000184 -0.000001 -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) = -0.584203886038E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=7.19D-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=1.87D-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=1.22D-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 -0.000234208 -0.000000191 -0.000051332 2 6 -0.000105377 0.000000177 0.000098612 3 6 -0.000105504 0.000001679 0.000099658 4 1 -0.000028792 -0.000000074 -0.000009668 5 1 -0.000007503 0.000002071 0.000014319 6 1 -0.000007543 -0.000001916 0.000014551 7 1 -0.000010088 0.000000019 -0.000010435 8 8 -0.000240288 -0.000005727 0.000007442 9 8 -0.000239809 0.000006382 0.000005292 10 6 0.000265189 -0.000015202 0.000085436 11 6 0.000161476 0.000020490 -0.000028077 12 6 0.000158302 -0.000021197 -0.000033429 13 6 0.000261786 0.000014106 0.000083300 14 1 0.000024023 0.000003260 0.000022906 15 1 0.000023911 -0.000003011 0.000021834 16 6 0.000026308 -0.000007878 -0.000122439 17 1 0.000015190 0.000001907 -0.000018923 18 1 -0.000011944 0.000002476 -0.000018294 19 6 0.000027098 0.000006419 -0.000121383 20 1 0.000013906 -0.000001490 -0.000018387 21 1 -0.000010890 -0.000002246 -0.000017055 22 1 0.000012101 -0.000002137 -0.000002407 23 1 0.000012656 0.000002082 -0.000001520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265189 RMS 0.000081620 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 = 0.028195071 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.10940 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689681 -0.001603 0.352084 2 6 0 -1.139732 -0.670291 -1.196933 3 6 0 -1.140535 0.674124 -1.194650 4 1 0 -2.461939 -0.003227 1.425263 5 1 0 -0.613506 -1.445944 -1.709864 6 1 0 -0.615215 1.452123 -1.704954 7 1 0 -3.753560 -0.001819 0.081033 8 8 0 -2.060121 1.165913 -0.251878 9 8 0 -2.058658 -1.166345 -0.255709 10 6 0 2.385956 -0.728164 -0.594759 11 6 0 1.728926 -1.420529 0.347824 12 6 0 1.724424 1.420506 0.352909 13 6 0 2.382999 0.733617 -0.592595 14 1 0 2.951707 -1.217890 -1.383947 15 1 0 2.945676 1.227969 -1.381091 16 6 0 0.937520 -0.774595 1.445005 17 1 0 -0.112694 -1.138060 1.370569 18 1 0 1.315986 -1.144423 2.420584 19 6 0 0.937728 0.768115 1.449672 20 1 0 -0.112704 1.132136 1.382462 21 1 0 1.321076 1.132034 2.425607 22 1 0 1.720414 2.509331 0.375079 23 1 0 1.729254 -2.509422 0.366696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291056 0.000000 3 C 2.291037 1.344417 0.000000 4 H 1.097078 3.011497 3.011454 0.000000 5 H 3.263166 1.068480 2.244525 3.914991 0.000000 6 H 3.263148 2.244515 1.068482 3.914931 2.898072 7 H 1.097865 2.985322 2.985325 1.864200 3.892653 8 O 1.457467 2.260948 1.405815 2.083541 3.322682 9 O 1.457472 1.405843 2.260948 2.083542 2.069107 10 C 5.214067 3.577212 3.842190 5.301708 3.279549 11 C 4.640847 3.343401 3.873061 4.553347 3.117966 12 C 4.637534 3.869991 3.340661 4.550010 4.235267 13 C 5.212010 3.840028 3.575094 5.299821 3.870119 14 H 6.026476 4.132156 4.512427 6.218893 3.587336 15 H 6.022707 4.508644 4.127787 6.215606 4.463819 16 C 3.866339 3.362394 3.658535 3.485932 3.579049 17 H 2.994947 2.804581 3.304666 2.609557 3.136027 18 H 4.650816 4.397929 4.734081 4.070099 4.568857 19 C 3.867203 3.659149 3.364588 3.486158 4.158251 20 H 2.997975 3.310107 2.812067 2.609556 4.057065 21 H 4.655191 4.735689 4.401758 4.074397 5.243158 22 H 5.074865 4.556496 3.743937 4.990782 5.043647 23 H 5.080979 3.749456 4.561628 4.996766 3.306299 6 7 8 9 10 6 H 0.000000 7 H 3.892673 0.000000 8 O 2.069082 2.083785 0.000000 9 O 3.322681 2.083797 2.332261 0.000000 10 C 3.872107 6.219158 4.844863 4.479012 0.000000 11 C 4.238045 5.669354 4.626684 3.843781 1.341462 12 C 3.116042 5.666148 3.841011 4.623194 2.439771 13 C 3.277634 6.217073 4.477084 4.842691 1.461785 14 H 4.467097 6.970337 5.664143 5.136082 1.087531 15 H 3.582608 6.966344 5.131957 5.660617 2.181298 16 C 4.158306 4.946093 3.953585 3.467417 2.502151 17 H 4.052212 4.026146 3.425361 2.536209 3.205274 18 H 5.243248 5.699065 4.886492 4.307116 3.226515 19 C 3.582062 4.947136 3.469959 3.953326 2.918204 20 H 3.144368 4.029318 2.542566 3.428317 3.689637 21 H 4.573098 5.703910 4.313070 4.888211 3.703636 22 H 3.301423 6.029654 4.060824 5.309413 3.444547 23 H 5.047981 6.035804 5.315081 4.066881 2.128036 11 12 13 14 15 11 C 0.000000 12 C 2.841043 0.000000 13 C 2.439783 1.341460 0.000000 14 H 2.129621 3.388809 2.181295 0.000000 15 H 3.388830 2.129621 1.087528 2.445868 0.000000 16 C 1.499120 2.574948 2.918206 3.500918 4.003720 17 H 2.125408 3.310120 3.685874 4.121199 4.745878 18 H 2.131452 3.319783 3.707397 4.141912 4.768319 19 C 2.574922 1.499131 2.502169 4.003714 3.500935 20 H 3.313333 2.125600 3.207522 4.750396 4.123118 21 H 3.316490 2.131193 3.224277 4.763801 4.139986 22 H 3.929964 1.089058 2.128044 4.301445 2.495454 23 H 1.089057 3.929955 3.444550 2.495435 4.301457 16 17 18 19 20 16 C 0.000000 17 H 1.113821 0.000000 18 H 1.109848 1.773048 0.000000 19 C 1.542716 2.177877 2.177969 0.000000 20 H 2.177730 2.270227 2.881245 1.113749 0.000000 21 H 2.178056 2.884811 2.276468 1.109884 1.773099 22 H 3.541445 4.201755 4.206848 2.190703 2.504358 23 H 2.190712 2.506225 2.500493 3.541412 4.205417 21 22 23 21 H 0.000000 22 H 2.502216 0.000000 23 H 4.203085 5.018768 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): 1.8277643 0.7678498 0.7306107 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 362.3812114511 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000187 -0.000001 -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) = -0.584691613360E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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=7.18D-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=1.65D-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=2.29D-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 -0.000205757 -0.000000246 -0.000043667 2 6 -0.000099567 0.000000355 0.000082922 3 6 -0.000099651 0.000001784 0.000084172 4 1 -0.000025029 -0.000000094 -0.000008640 5 1 -0.000007420 0.000001846 0.000012055 6 1 -0.000007469 -0.000001670 0.000012330 7 1 -0.000008739 0.000000028 -0.000008627 8 8 -0.000214540 -0.000005077 0.000006126 9 8 -0.000214087 0.000005771 0.000003461 10 6 0.000235591 -0.000015371 0.000080921 11 6 0.000146249 0.000020585 -0.000024677 12 6 0.000143110 -0.000021430 -0.000030471 13 6 0.000232115 0.000014218 0.000078826 14 1 0.000020460 0.000003282 0.000021963 15 1 0.000020405 -0.000003002 0.000020844 16 6 0.000026638 -0.000007810 -0.000109095 17 1 0.000015112 0.000001804 -0.000016605 18 1 -0.000010695 0.000002465 -0.000017581 19 6 0.000027040 0.000006283 -0.000108316 20 1 0.000013771 -0.000001449 -0.000016156 21 1 -0.000009732 -0.000002191 -0.000016338 22 1 0.000010832 -0.000002167 -0.000002197 23 1 0.000011363 0.000002086 -0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235591 RMS 0.000072942 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 = 0.031171723 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 12.36710 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.702907 -0.001626 0.349674 2 6 0 -1.145849 -0.670214 -1.192281 3 6 0 -1.146658 0.674203 -1.189910 4 1 0 -2.479837 -0.003320 1.423835 5 1 0 -0.617307 -1.445810 -1.702960 6 1 0 -0.619027 1.452212 -1.697856 7 1 0 -3.765554 -0.001822 0.073856 8 8 0 -2.070598 1.165926 -0.251391 9 8 0 -2.069118 -1.166324 -0.255368 10 6 0 2.401830 -0.728215 -0.590763 11 6 0 1.737872 -1.420560 0.346963 12 6 0 1.733068 1.420479 0.351767 13 6 0 2.398666 0.733571 -0.588787 14 1 0 2.973281 -1.217956 -1.375837 15 1 0 2.966822 1.227906 -1.373370 16 6 0 0.938944 -0.774604 1.438657 17 1 0 -0.110814 -1.137989 1.357576 18 1 0 1.310904 -1.144378 2.416778 19 6 0 0.939188 0.768107 1.443343 20 1 0 -0.110832 1.132126 1.369891 21 1 0 1.316443 1.131924 2.421715 22 1 0 1.728579 2.509307 0.373620 23 1 0 1.738018 -2.509452 0.365789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291084 0.000000 3 C 2.291064 1.344419 0.000000 4 H 1.097080 3.011367 3.011322 0.000000 5 H 3.263235 1.068503 2.244524 3.914925 0.000000 6 H 3.263216 2.244513 1.068505 3.914862 2.898027 7 H 1.097859 2.985415 2.985419 1.864273 3.892767 8 O 1.457488 2.260939 1.405800 2.083505 3.322690 9 O 1.457493 1.405830 2.260938 2.083505 2.069152 10 C 5.241249 3.598779 3.862321 5.330548 3.296531 11 C 4.661963 3.353825 3.882078 4.577913 3.122450 12 C 4.658354 3.878562 3.350600 4.574396 4.238134 13 C 5.239014 3.859845 3.596415 5.328550 3.884222 14 H 6.056068 4.159441 4.537482 6.249000 3.612652 15 H 6.051979 4.533179 4.154632 6.245507 4.483678 16 C 3.878976 3.358436 3.654879 3.504734 3.569620 17 H 3.004352 2.791394 3.293432 2.627571 3.117398 18 H 4.657197 4.391558 4.728113 4.081380 4.558630 19 C 3.879879 3.655498 3.360595 3.505027 4.150100 20 H 3.007506 3.299154 2.799145 2.627609 4.042856 21 H 4.661916 4.729857 4.395476 4.086109 5.234219 22 H 5.093469 4.563303 3.752229 5.012685 5.045624 23 H 5.100125 3.758600 4.569160 5.019010 3.310380 6 7 8 9 10 6 H 0.000000 7 H 3.892790 0.000000 8 O 2.069126 2.083818 0.000000 9 O 3.322690 2.083830 2.332254 0.000000 10 C 3.886578 6.245477 4.868835 4.504864 0.000000 11 C 4.241353 5.689913 4.642454 3.862721 1.341458 12 C 3.119986 5.686389 3.859595 4.638619 2.439773 13 C 3.294381 6.243197 4.502786 4.866401 1.461791 14 H 4.487557 6.999464 5.691045 5.165647 1.087541 15 H 3.607480 6.995111 5.161228 5.687087 2.181307 16 C 4.150144 4.959049 3.959704 3.474421 2.502145 17 H 4.037708 4.036822 3.426011 2.537193 3.205826 18 H 5.234227 5.706588 4.887861 4.308759 3.226238 19 C 3.572558 4.960130 3.476952 3.959489 2.918199 20 H 3.125986 4.040116 2.543694 3.429173 3.690325 21 H 4.562838 5.711788 4.314939 4.889862 3.703134 22 H 3.304499 6.048233 4.077874 5.322442 3.444539 23 H 5.050651 6.054977 5.328684 4.084620 2.128014 11 12 13 14 15 11 C 0.000000 12 C 2.841047 0.000000 13 C 2.439786 1.341456 0.000000 14 H 2.129630 3.388818 2.181304 0.000000 15 H 3.388840 2.129631 1.087537 2.445872 0.000000 16 C 1.499113 2.574947 2.918203 3.500924 4.003727 17 H 2.125753 3.310183 3.686266 4.121843 4.746300 18 H 2.131364 3.319787 3.707201 4.141599 4.768125 19 C 2.574919 1.499124 2.502164 4.003718 3.500941 20 H 3.313653 2.125957 3.208247 4.751175 4.123907 21 H 3.316229 2.131085 3.223820 4.763240 4.139520 22 H 3.929969 1.089057 2.128024 4.301439 2.495437 23 H 1.089055 3.929959 3.444542 2.495415 4.301451 16 17 18 19 20 16 C 0.000000 17 H 1.113829 0.000000 18 H 1.109869 1.772917 0.000000 19 C 1.542718 2.177857 2.177922 0.000000 20 H 2.177700 2.270148 2.880933 1.113754 0.000000 21 H 2.178017 2.884781 2.276315 1.109908 1.772977 22 H 3.541454 4.201702 4.206942 2.190713 2.504519 23 H 2.190722 2.506539 2.500483 3.541419 4.205658 21 22 23 21 H 0.000000 22 H 2.502344 0.000000 23 H 4.202878 5.018774 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): 1.8343160 0.7625347 0.7247703 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 362.0883099943 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000192 -0.000001 -0.000174 Rot= 1.000000 0.000001 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) = -0.585124383213E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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=3.82D-04 Max=5.09D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.17D-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=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.70D-07 Max=4.35D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.89D-08 Max=5.73D-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 -0.000178543 -0.000000310 -0.000036076 2 6 -0.000093879 0.000000528 0.000067245 3 6 -0.000093969 0.000001867 0.000068640 4 1 -0.000021350 -0.000000107 -0.000007369 5 1 -0.000007273 0.000001581 0.000009752 6 1 -0.000007323 -0.000001386 0.000010078 7 1 -0.000007728 0.000000029 -0.000006914 8 8 -0.000190120 -0.000004287 0.000004614 9 8 -0.000189703 0.000005006 0.000001455 10 6 0.000206982 -0.000015319 0.000075968 11 6 0.000131680 0.000020407 -0.000020888 12 6 0.000128621 -0.000021383 -0.000027129 13 6 0.000203410 0.000014130 0.000073896 14 1 0.000017065 0.000003273 0.000020849 15 1 0.000017056 -0.000002950 0.000019667 16 6 0.000027274 -0.000007699 -0.000095468 17 1 0.000014958 0.000001722 -0.000014362 18 1 -0.000009425 0.000002435 -0.000016745 19 6 0.000027429 0.000006087 -0.000094893 20 1 0.000013552 -0.000001403 -0.000013960 21 1 -0.000008508 -0.000002118 -0.000015464 22 1 0.000009640 -0.000002169 -0.000001959 23 1 0.000010155 0.000002066 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206982 RMS 0.000064588 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 = 0.034365083 at pt 286 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 12.62479 # 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 -2.715890 -0.001657 0.347460 2 6 0 -1.152434 -0.670116 -1.188098 3 6 0 -1.153249 0.674303 -1.185612 4 1 0 -2.497017 -0.003442 1.422485 5 1 0 -0.621828 -1.445648 -1.696777 6 1 0 -0.623556 1.452333 -1.691422 7 1 0 -3.777409 -0.001829 0.067356 8 8 0 -2.081115 1.165943 -0.250958 9 8 0 -2.079620 -1.166301 -0.255127 10 6 0 2.417753 -0.728279 -0.586591 11 6 0 1.746958 -1.420599 0.346269 12 6 0 1.741801 1.420445 0.350731 13 6 0 2.414351 0.733513 -0.584840 14 1 0 2.994841 -1.218040 -1.367533 15 1 0 2.987890 1.227828 -1.365521 16 6 0 0.940594 -0.774614 1.432455 17 1 0 -0.108659 -1.137934 1.344793 18 1 0 1.306087 -1.144322 2.413063 19 6 0 0.940873 0.768097 1.437152 20 1 0 -0.108697 1.132123 1.357568 21 1 0 1.312121 1.131818 2.417883 22 1 0 1.736791 2.509276 0.372224 23 1 0 1.746928 -2.509490 0.365054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291107 0.000000 3 C 2.291086 1.344422 0.000000 4 H 1.097082 3.011230 3.011183 0.000000 5 H 3.263297 1.068525 2.244525 3.914855 0.000000 6 H 3.263279 2.244513 1.068527 3.914787 2.897987 7 H 1.097853 2.985510 2.985514 1.864345 3.892874 8 O 1.457509 2.260928 1.405782 2.083470 3.322698 9 O 1.457514 1.405813 2.260927 2.083469 2.069190 10 C 5.268275 3.620970 3.883055 5.358800 3.314541 11 C 4.682991 3.365112 3.891847 4.601945 3.128228 12 C 4.679037 3.887806 3.361308 4.598227 4.241877 13 C 5.265836 3.880212 3.618315 5.356678 3.899170 14 H 6.085494 4.187159 4.562972 6.278531 3.638750 15 H 6.081040 4.558064 4.181840 6.274808 4.504139 16 C 3.891601 3.355441 3.652098 3.523064 3.561396 17 H 3.013876 2.779183 3.283035 2.645252 3.099868 18 H 4.663550 4.386063 4.722943 4.092243 4.549553 19 C 3.892540 3.652715 3.357534 3.523433 4.142971 20 H 3.017155 3.289052 2.787194 2.645334 4.029544 21 H 4.668649 4.724838 4.390050 4.097458 5.226271 22 H 5.111924 4.570641 3.761158 5.034078 5.048294 23 H 5.119207 3.768537 4.577350 5.040784 3.315707 6 7 8 9 10 6 H 0.000000 7 H 3.892900 0.000000 8 O 2.069163 2.083849 0.000000 9 O 3.322696 2.083862 2.332248 0.000000 10 C 3.901959 6.271794 4.892907 4.530794 0.000000 11 C 4.245616 5.710458 4.658435 3.881886 1.341454 12 C 3.125111 5.706561 3.878335 4.654200 2.439775 13 C 3.312115 6.269288 4.528541 4.890171 1.461797 14 H 4.508724 7.028616 5.717993 5.195217 1.087551 15 H 3.633064 7.023849 5.190462 5.713535 2.181317 16 C 4.143003 4.971946 3.966153 3.481816 2.502137 17 H 4.024078 4.047506 3.427076 2.538746 3.206372 18 H 5.226178 5.713979 4.889526 4.310768 3.225960 19 C 3.564210 4.973058 3.484308 3.965990 2.918193 20 H 3.108690 4.050918 2.545374 3.430462 3.691043 21 H 4.553676 5.719566 4.317166 4.891854 3.702600 22 H 3.308626 6.066712 4.095035 5.335582 3.444532 23 H 5.054140 6.074149 5.342489 4.102590 2.127991 11 12 13 14 15 11 C 0.000000 12 C 2.841052 0.000000 13 C 2.439789 1.341452 0.000000 14 H 2.129638 3.388826 2.181314 0.000000 15 H 3.388849 2.129639 1.087547 2.445878 0.000000 16 C 1.499106 2.574945 2.918199 3.500927 4.003731 17 H 2.126092 3.310236 3.686649 4.122480 4.746709 18 H 2.131275 3.319802 3.707011 4.141283 4.767940 19 C 2.574915 1.499118 2.502156 4.003721 3.500944 20 H 3.313996 2.126310 3.208989 4.751988 4.124709 21 H 3.315946 2.130973 3.223337 4.762641 4.139030 22 H 3.929974 1.089055 2.128002 4.301433 2.495419 23 H 1.089053 3.929964 3.444534 2.495393 4.301444 16 17 18 19 20 16 C 0.000000 17 H 1.113831 0.000000 18 H 1.109892 1.772779 0.000000 19 C 1.542718 2.177843 2.177873 0.000000 20 H 2.177675 2.270092 2.880605 1.113753 0.000000 21 H 2.177976 2.884772 2.276153 1.109933 1.772849 22 H 3.541463 4.201633 4.207055 2.190722 2.504653 23 H 2.190733 2.506842 2.500472 3.541425 4.205920 21 22 23 21 H 0.000000 22 H 2.502491 0.000000 23 H 4.202652 5.018781 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): 1.8406987 0.7571592 0.7189349 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 361.7871405808 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 2\Exo\hnt14_IRCexotsPM6I.chk" B after Tr= 0.000199 -0.000001 -0.000167 Rot= 1.000000 0.000001 0.000091 -0.000001 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) = -0.585504451941E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.22D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.81D-04 Max=5.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=9.94D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.85D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.31D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 40 RMS=6.84D-08 Max=5.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.16D-08 Max=1.22D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.21D-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 -0.000152785 -0.000000369 -0.000028714 2 6 -0.000087832 0.000000694 0.000052312 3 6 -0.000087880 0.000001933 0.000053892 4 1 -0.000017828 -0.000000127 -0.000005956 5 1 -0.000007002 0.000001289 0.000007537 6 1 -0.000007064 -0.000001079 0.000007898 7 1 -0.000006975 0.000000032 -0.000005331 8 8 -0.000166831 -0.000003415 0.000003277 9 8 -0.000166390 0.000004156 -0.000000333 10 6 0.000179626 -0.000015094 0.000070662 11 6 0.000117599 0.000020039 -0.000017008 12 6 0.000114649 -0.000021133 -0.000023812 13 6 0.000175876 0.000013894 0.000068583 14 1 0.000013872 0.000003252 0.000019659 15 1 0.000013932 -0.000002859 0.000018372 16 6 0.000027522 -0.000007612 -0.000082323 17 1 0.000014768 0.000001681 -0.000012281 18 1 -0.000008268 0.000002395 -0.000015922 19 6 0.000027598 0.000005828 -0.000081801 20 1 0.000013209 -0.000001352 -0.000011888 21 1 -0.000007312 -0.000002032 -0.000014494 22 1 0.000008513 -0.000002152 -0.000001719 23 1 0.000009003 0.000002031 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179626 RMS 0.000056609 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 = 0.037989123 at pt 286 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 12.88247 # 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 -12.88247 2 -0.05308 -12.62479 3 -0.05304 -12.36710 4 -0.05299 -12.10940 5 -0.05293 -11.85170 6 -0.05287 -11.59400 7 -0.05281 -11.33630 8 -0.05273 -11.07861 9 -0.05266 -10.82092 10 -0.05257 -10.56326 11 -0.05248 -10.30560 12 -0.05238 -10.04797 13 -0.05227 -9.79034 14 -0.05215 -9.53273 15 -0.05202 -9.27512 16 -0.05187 -9.01752 17 -0.05171 -8.75990 18 -0.05152 -8.50229 19 -0.05132 -8.24466 20 -0.05109 -7.98703 21 -0.05083 -7.72938 22 -0.05053 -7.47174 23 -0.05020 -7.21409 24 -0.04983 -6.95644 25 -0.04941 -6.69880 26 -0.04893 -6.44115 27 -0.04839 -6.18351 28 -0.04778 -5.92587 29 -0.04710 -5.66822 30 -0.04633 -5.41058 31 -0.04547 -5.15293 32 -0.04450 -4.89527 33 -0.04341 -4.63761 34 -0.04220 -4.37995 35 -0.04084 -4.12228 36 -0.03933 -3.86461 37 -0.03766 -3.60693 38 -0.03581 -3.34925 39 -0.03376 -3.09158 40 -0.03152 -2.83390 41 -0.02907 -2.57623 42 -0.02639 -2.31856 43 -0.02350 -2.06090 44 -0.02040 -1.80325 45 -0.01710 -1.54561 46 -0.01365 -1.28798 47 -0.01011 -1.03036 48 -0.00663 -0.77276 49 -0.00345 -0.51518 50 -0.00101 -0.25761 51 0.00000 0.00000 52 -0.00126 0.25771 53 -0.00520 0.51535 54 -0.01140 0.77300 55 -0.01913 1.03065 56 -0.02779 1.28829 57 -0.03698 1.54594 58 -0.04638 1.80359 59 -0.05577 2.06125 60 -0.06496 2.31892 61 -0.07375 2.57659 62 -0.08193 2.83425 63 -0.08931 3.09191 64 -0.09565 3.34954 65 -0.10074 3.60707 66 -0.10439 3.86425 67 -0.10657 4.11970 68 -0.10763 4.37108 69 -0.10809 4.62482 70 -0.10821 4.85127 71 -0.10824 5.10751 -------------------------------------------------------------------------- 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 -2.715890 -0.001657 0.347460 2 6 0 -1.152434 -0.670116 -1.188098 3 6 0 -1.153249 0.674303 -1.185612 4 1 0 -2.497017 -0.003442 1.422485 5 1 0 -0.621828 -1.445648 -1.696777 6 1 0 -0.623556 1.452333 -1.691422 7 1 0 -3.777409 -0.001829 0.067356 8 8 0 -2.081115 1.165943 -0.250958 9 8 0 -2.079620 -1.166301 -0.255127 10 6 0 2.417753 -0.728279 -0.586591 11 6 0 1.746958 -1.420599 0.346269 12 6 0 1.741801 1.420445 0.350731 13 6 0 2.414351 0.733513 -0.584840 14 1 0 2.994841 -1.218040 -1.367533 15 1 0 2.987890 1.227828 -1.365521 16 6 0 0.940594 -0.774614 1.432455 17 1 0 -0.108659 -1.137934 1.344793 18 1 0 1.306087 -1.144322 2.413063 19 6 0 0.940873 0.768097 1.437152 20 1 0 -0.108697 1.132123 1.357568 21 1 0 1.312121 1.131818 2.417883 22 1 0 1.736791 2.509276 0.372224 23 1 0 1.746928 -2.509490 0.365054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291107 0.000000 3 C 2.291086 1.344422 0.000000 4 H 1.097082 3.011230 3.011183 0.000000 5 H 3.263297 1.068525 2.244525 3.914855 0.000000 6 H 3.263279 2.244513 1.068527 3.914787 2.897987 7 H 1.097853 2.985510 2.985514 1.864345 3.892874 8 O 1.457509 2.260928 1.405782 2.083470 3.322698 9 O 1.457514 1.405813 2.260927 2.083469 2.069190 10 C 5.268275 3.620970 3.883055 5.358800 3.314541 11 C 4.682991 3.365112 3.891847 4.601945 3.128228 12 C 4.679037 3.887806 3.361308 4.598227 4.241877 13 C 5.265836 3.880212 3.618315 5.356678 3.899170 14 H 6.085494 4.187159 4.562972 6.278531 3.638750 15 H 6.081040 4.558064 4.181840 6.274808 4.504139 16 C 3.891601 3.355441 3.652098 3.523064 3.561396 17 H 3.013876 2.779183 3.283035 2.645252 3.099868 18 H 4.663550 4.386063 4.722943 4.092243 4.549553 19 C 3.892540 3.652715 3.357534 3.523433 4.142971 20 H 3.017155 3.289052 2.787194 2.645334 4.029544 21 H 4.668649 4.724838 4.390050 4.097458 5.226271 22 H 5.111924 4.570641 3.761158 5.034078 5.048294 23 H 5.119207 3.768537 4.577350 5.040784 3.315707 6 7 8 9 10 6 H 0.000000 7 H 3.892900 0.000000 8 O 2.069163 2.083849 0.000000 9 O 3.322696 2.083862 2.332248 0.000000 10 C 3.901959 6.271794 4.892907 4.530794 0.000000 11 C 4.245616 5.710458 4.658435 3.881886 1.341454 12 C 3.125111 5.706561 3.878335 4.654200 2.439775 13 C 3.312115 6.269288 4.528541 4.890171 1.461797 14 H 4.508724 7.028616 5.717993 5.195217 1.087551 15 H 3.633064 7.023849 5.190462 5.713535 2.181317 16 C 4.143003 4.971946 3.966153 3.481816 2.502137 17 H 4.024078 4.047506 3.427076 2.538746 3.206372 18 H 5.226178 5.713979 4.889526 4.310768 3.225960 19 C 3.564210 4.973058 3.484308 3.965990 2.918193 20 H 3.108690 4.050918 2.545374 3.430462 3.691043 21 H 4.553676 5.719566 4.317166 4.891854 3.702600 22 H 3.308626 6.066712 4.095035 5.335582 3.444532 23 H 5.054140 6.074149 5.342489 4.102590 2.127991 11 12 13 14 15 11 C 0.000000 12 C 2.841052 0.000000 13 C 2.439789 1.341452 0.000000 14 H 2.129638 3.388826 2.181314 0.000000 15 H 3.388849 2.129639 1.087547 2.445878 0.000000 16 C 1.499106 2.574945 2.918199 3.500927 4.003731 17 H 2.126092 3.310236 3.686649 4.122480 4.746709 18 H 2.131275 3.319802 3.707011 4.141283 4.767940 19 C 2.574915 1.499118 2.502156 4.003721 3.500944 20 H 3.313996 2.126310 3.208989 4.751988 4.124709 21 H 3.315946 2.130973 3.223337 4.762641 4.139030 22 H 3.929974 1.089055 2.128002 4.301433 2.495419 23 H 1.089053 3.929964 3.444534 2.495393 4.301444 16 17 18 19 20 16 C 0.000000 17 H 1.113831 0.000000 18 H 1.109892 1.772779 0.000000 19 C 1.542718 2.177843 2.177873 0.000000 20 H 2.177675 2.270092 2.880605 1.113753 0.000000 21 H 2.177976 2.884772 2.276153 1.109933 1.772849 22 H 3.541463 4.201633 4.207055 2.190722 2.504653 23 H 2.190733 2.506842 2.500472 3.541425 4.205920 21 22 23 21 H 0.000000 22 H 2.502491 0.000000 23 H 4.202652 5.018781 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): 1.8406987 0.7571592 0.7189349 ********************************************************************** 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 -0.63994 -0.63051 -0.58809 -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 -0.32206 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18181 -1.07136 -1.07114 -0.97909 -0.95270 1 1 C 1S 0.33041 0.00128 -0.02298 -0.42724 0.00293 2 1PX 0.14242 0.00001 -0.00313 0.02034 -0.00275 3 1PY 0.00034 0.24685 0.01395 0.00004 -0.00004 4 1PZ -0.13574 -0.00030 0.01309 -0.02481 -0.01542 5 2 C 1S 0.29910 -0.15446 0.00194 0.46531 -0.00895 6 1PX -0.12763 0.10057 0.02611 0.04227 -0.01101 7 1PY 0.07603 0.11703 0.00911 0.12867 -0.00594 8 1PZ 0.12880 -0.10218 -0.00892 -0.04210 -0.00197 9 3 C 1S 0.29911 0.15326 0.01934 0.46532 -0.00889 10 1PX -0.12755 -0.10304 0.01458 0.04244 -0.01095 11 1PY -0.07665 0.11682 0.00415 -0.12845 0.00598 12 1PZ 0.12852 0.10294 0.00266 -0.04259 -0.00195 13 4 H 1S 0.10205 0.00003 -0.00078 -0.19753 -0.01230 14 5 H 1S 0.06380 -0.06288 0.00932 0.18853 -0.00309 15 6 H 1S 0.06380 0.06143 0.01636 0.18855 -0.00301 16 7 H 1S 0.10192 0.00056 -0.01003 -0.19306 0.00428 17 8 O 1S 0.47966 0.62895 0.00129 -0.14059 0.02554 18 1PX 0.04670 0.04419 0.01114 0.19294 -0.00938 19 1PY -0.21720 -0.09090 0.00675 0.05867 -0.00295 20 1PZ -0.04989 -0.04781 -0.00052 -0.19039 -0.00673 21 9 O 1S 0.47963 -0.62509 -0.06971 -0.14055 0.02577 22 1PX 0.04642 -0.04504 0.00616 0.19300 -0.00949 23 1PY 0.21742 -0.08980 -0.01698 -0.05773 0.00301 24 1PZ -0.04910 0.04723 0.00484 -0.19059 -0.00672 25 10 C 1S 0.00834 -0.02295 0.35482 -0.00864 0.40543 26 1PX -0.00375 0.00543 -0.07109 -0.00156 0.01184 27 1PY 0.00098 -0.00043 0.04463 -0.00108 0.07201 28 1PZ 0.00315 -0.00650 0.09695 -0.00613 -0.01603 29 11 C 1S 0.01342 -0.02823 0.36669 -0.01298 0.06433 30 1PX -0.00427 0.00204 0.00302 -0.00272 0.13649 31 1PY 0.00449 -0.00659 0.11741 -0.00429 0.03103 32 1PZ 0.00149 0.00017 -0.00755 -0.00632 -0.18678 33 12 C 1S 0.01342 -0.01328 0.36758 -0.01281 0.06401 34 1PX -0.00425 -0.00236 0.00331 -0.00274 0.13636 35 1PY -0.00450 0.00669 -0.11737 0.00432 -0.02994 36 1PZ 0.00146 0.00066 -0.00781 -0.00639 -0.18706 37 13 C 1S 0.00835 -0.01714 0.35517 -0.00851 0.40528 38 1PX -0.00375 0.00259 -0.07093 -0.00162 0.01221 39 1PY -0.00100 0.00462 -0.04494 0.00119 -0.07202 40 1PZ 0.00314 -0.00446 0.09705 -0.00611 -0.01626 41 14 H 1S 0.00203 -0.00720 0.10733 -0.00179 0.17957 42 15 H 1S 0.00203 -0.00491 0.10748 -0.00171 0.17951 43 16 C 1S 0.02423 -0.02790 0.36268 -0.02438 -0.39656 44 1PX -0.00580 -0.00063 0.04900 -0.00389 0.04509 45 1PY 0.00329 0.00127 0.05197 -0.00406 -0.07243 46 1PZ -0.00437 0.00570 -0.06695 -0.00358 -0.06094 47 17 H 1S 0.02270 -0.01812 0.13718 -0.00796 -0.18545 48 18 H 1S 0.00800 -0.01058 0.13776 -0.01239 -0.18737 49 19 C 1S 0.02417 -0.01333 0.36354 -0.02442 -0.39675 50 1PX -0.00577 -0.00484 0.04859 -0.00383 0.04503 51 1PY -0.00330 0.00713 -0.05109 0.00406 0.07268 52 1PZ -0.00437 0.00194 -0.06759 -0.00357 -0.06049 53 20 H 1S 0.02252 0.00235 0.13828 -0.00811 -0.18573 54 21 H 1S 0.00797 -0.00509 0.13817 -0.01241 -0.18729 55 22 H 1S 0.00464 -0.00291 0.11782 -0.00337 0.01204 56 23 H 1S 0.00463 -0.01038 0.11738 -0.00346 0.01219 6 7 8 9 10 O O O O O Eigenvalues -- -0.94968 -0.88648 -0.81332 -0.79714 -0.76062 1 1 C 1S 0.00013 0.47911 0.00002 0.00003 0.00972 2 1PX -0.00001 -0.09323 0.00018 0.00005 -0.01224 3 1PY -0.01070 -0.00021 -0.29933 -0.02506 0.00015 4 1PZ -0.00002 0.08891 -0.00053 0.00005 -0.01161 5 2 C 1S -0.01004 0.21572 -0.35510 -0.03122 0.00157 6 1PX -0.00774 0.11099 -0.00775 0.00316 -0.00059 7 1PY 0.00787 0.21945 0.26058 0.02262 -0.00237 8 1PZ 0.00106 -0.11421 0.00561 0.00381 -0.00733 9 3 C 1S 0.00997 0.21571 0.35511 0.03102 0.00130 10 1PX 0.00775 0.11127 0.00742 -0.00298 -0.00052 11 1PY 0.00789 -0.21891 0.26060 0.02283 0.00219 12 1PZ -0.00106 -0.11501 -0.00470 -0.00360 -0.00731 13 4 H 1S 0.00006 0.25176 0.00001 0.00007 -0.00743 14 5 H 1S -0.01346 0.07720 -0.26958 -0.02422 0.00532 15 6 H 1S 0.01347 0.07720 0.26959 0.02427 0.00516 16 7 H 1S 0.00007 0.25001 0.00001 -0.00002 0.01284 17 8 O 1S -0.01694 -0.36625 -0.13418 -0.00443 0.00194 18 1PX 0.00863 -0.11104 0.28699 0.01814 -0.01193 19 1PY 0.00380 -0.17210 0.06579 0.00437 -0.00205 20 1PZ -0.00233 0.10520 -0.28179 -0.03208 -0.00491 21 9 O 1S 0.01697 -0.36628 0.13416 0.00449 0.00190 22 1PX -0.00876 -0.11124 -0.28708 -0.01803 -0.01172 23 1PY 0.00384 0.17158 0.06443 0.00410 0.00201 24 1PZ 0.00240 0.10580 0.28203 0.03233 -0.00523 25 10 C 1S -0.26642 0.00601 0.03294 -0.28313 -0.21071 26 1PX 0.06407 -0.00038 0.00079 -0.00340 -0.13737 27 1PY 0.18213 0.00275 -0.02133 0.17942 -0.24227 28 1PZ -0.08834 -0.00590 0.00519 0.00420 0.19149 29 11 C 1S -0.46964 -0.00902 0.01876 -0.02478 0.36061 30 1PX -0.01661 0.00101 0.02241 -0.18805 -0.00810 31 1PY -0.00198 -0.00061 0.00196 -0.01635 -0.14672 32 1PZ 0.02586 -0.00874 -0.01812 0.25855 0.01235 33 12 C 1S 0.46965 -0.00911 -0.01847 0.02481 0.36062 34 1PX 0.01683 0.00099 -0.02244 0.18736 -0.00869 35 1PY -0.00184 0.00064 0.00197 -0.01484 0.14665 36 1PZ -0.02591 -0.00878 0.01823 -0.25912 0.01276 37 13 C 1S 0.26666 0.00598 -0.03320 0.28308 -0.21070 38 1PX -0.06466 -0.00037 -0.00080 0.00240 -0.13827 39 1PY 0.18158 -0.00275 -0.02109 0.17949 0.24117 40 1PZ 0.08894 -0.00594 -0.00511 -0.00387 0.19224 41 14 H 1S -0.11425 0.00437 0.01817 -0.17634 -0.15811 42 15 H 1S 0.11437 0.00437 -0.01832 0.17632 -0.15812 43 16 C 1S -0.23132 -0.01858 -0.02207 0.35685 -0.14488 44 1PX -0.05007 -0.00781 0.00838 -0.01834 0.11342 45 1PY 0.13938 -0.00225 0.01186 -0.19650 -0.16466 46 1PZ 0.06827 -0.00272 -0.00128 0.02592 -0.15227 47 17 H 1S -0.10488 0.00069 -0.01969 0.20123 -0.08937 48 18 H 1S -0.10538 -0.01065 -0.01114 0.20540 -0.09057 49 19 C 1S 0.23102 -0.01870 0.02211 -0.35681 -0.14489 50 1PX 0.04966 -0.00781 -0.00820 0.01816 0.11284 51 1PY 0.13983 0.00221 0.01190 -0.19635 0.16554 52 1PZ -0.06781 -0.00267 0.00136 -0.02718 -0.15174 53 20 H 1S 0.10481 0.00063 0.01953 -0.20127 -0.08952 54 21 H 1S 0.10519 -0.01072 0.01118 -0.20534 -0.09042 55 22 H 1S 0.21525 -0.00388 -0.00604 -0.00260 0.25235 56 23 H 1S -0.21525 -0.00384 0.00628 0.00262 0.25234 11 12 13 14 15 O O O O O Eigenvalues -- -0.65985 -0.63994 -0.63051 -0.58809 -0.58303 1 1 C 1S -0.11673 -0.01876 -0.00105 0.00073 -0.14580 2 1PX 0.21084 0.39940 0.15360 -0.00288 0.24350 3 1PY 0.00059 -0.00035 -0.00028 -0.00109 0.00071 4 1PZ -0.26468 0.35929 0.16021 -0.00074 -0.21329 5 2 C 1S -0.10247 -0.01328 0.00314 -0.00079 0.02204 6 1PX -0.19902 0.11961 0.07255 0.00254 0.22553 7 1PY 0.28338 0.03098 0.00376 -0.00076 0.21452 8 1PZ 0.17118 0.15613 0.04696 0.00614 -0.23818 9 3 C 1S -0.10247 -0.01324 0.00311 0.00002 0.02221 10 1PX -0.19868 0.11964 0.07242 -0.00581 0.22598 11 1PY -0.28425 -0.03138 -0.00388 0.00179 -0.21324 12 1PZ 0.17016 0.15595 0.04705 -0.00332 -0.23921 13 4 H 1S -0.20862 0.27316 0.11930 -0.00037 -0.19734 14 5 H 1S -0.29580 -0.02919 0.00714 -0.00158 0.05583 15 6 H 1S -0.29581 -0.02912 0.00700 0.00058 0.05615 16 7 H 1S -0.15522 -0.31805 -0.12384 0.00247 -0.20832 17 8 O 1S -0.18735 -0.01990 0.01358 0.00153 0.17363 18 1PX 0.00536 0.25579 0.09272 -0.01239 -0.31328 19 1PY -0.33572 -0.03925 0.00826 -0.00091 0.02694 20 1PZ -0.05055 0.25885 0.11861 -0.01753 0.31409 21 9 O 1S -0.18734 -0.01992 0.01356 -0.00400 0.17367 22 1PX 0.00489 0.25590 0.09260 0.01443 -0.31282 23 1PY 0.33592 0.03862 -0.00853 -0.00019 -0.02859 24 1PZ -0.04936 0.25907 0.11875 0.01210 0.31394 25 10 C 1S -0.00064 0.01419 -0.03406 0.23566 -0.00001 26 1PX 0.00000 0.05223 -0.19384 0.11320 0.01679 27 1PY 0.01004 -0.07916 0.17472 -0.11048 -0.00483 28 1PZ 0.02748 -0.10266 0.24368 -0.15883 -0.00617 29 11 C 1S 0.00600 0.01367 -0.02315 -0.23797 -0.00279 30 1PX 0.01392 -0.01293 -0.02432 0.04339 0.01564 31 1PY 0.02261 -0.13734 0.32161 0.20813 -0.00747 32 1PZ 0.01446 -0.03578 -0.00451 -0.06800 0.01692 33 12 C 1S 0.00587 0.01429 -0.02274 0.23798 0.00063 34 1PX 0.01423 -0.01390 -0.02312 -0.04718 0.01504 35 1PY -0.02283 0.13790 -0.32136 0.20801 0.01044 36 1PZ 0.01421 -0.03490 -0.00506 0.06656 0.01770 37 13 C 1S -0.00034 0.01348 -0.03449 -0.23561 -0.00342 38 1PX 0.00013 0.05158 -0.19298 -0.11384 0.01500 39 1PY -0.00995 0.07929 -0.17642 -0.11128 0.00331 40 1PZ 0.02744 -0.10223 0.24362 0.15730 -0.00379 41 14 H 1S -0.01614 0.09498 -0.24836 0.27144 0.01094 42 15 H 1S -0.01594 0.09435 -0.24878 -0.27119 0.00691 43 16 C 1S 0.00598 -0.02195 -0.02229 0.19202 0.00700 44 1PX 0.03508 -0.12969 0.07481 -0.12437 0.05933 45 1PY 0.01261 -0.07296 0.13197 -0.06713 -0.00011 46 1PZ 0.00254 0.01452 -0.19622 0.15880 0.04909 47 17 H 1S -0.02792 0.10653 -0.06786 0.17523 -0.04238 48 18 H 1S 0.00877 -0.01279 -0.14018 0.17389 0.04680 49 19 C 1S 0.00600 -0.02224 -0.02252 -0.19186 0.00421 50 1PX 0.03502 -0.12944 0.07528 0.11581 0.06110 51 1PY -0.01264 0.07284 -0.13088 -0.06616 -0.00116 52 1PZ 0.00245 0.01477 -0.19688 -0.16541 0.04654 53 20 H 1S -0.02781 0.10614 -0.06908 -0.17018 -0.04472 54 21 H 1S 0.00887 -0.01343 -0.13964 -0.17884 0.04426 55 22 H 1S -0.01268 0.09562 -0.22068 0.26609 0.00784 56 23 H 1S -0.01243 0.09495 -0.22112 -0.26594 0.00403 16 17 18 19 20 O O O O O Eigenvalues -- -0.57708 -0.56703 -0.53415 -0.51167 -0.50744 1 1 C 1S 0.00008 0.03481 0.00483 0.00019 0.07684 2 1PX -0.00034 0.05931 0.00483 0.00080 0.28778 3 1PY 0.37482 -0.00039 0.00009 -0.00566 0.00065 4 1PZ 0.00082 0.17439 0.00674 -0.00042 -0.27504 5 2 C 1S -0.19626 0.01792 0.00007 0.00385 -0.03873 6 1PX -0.23051 -0.02641 0.00460 -0.00248 0.07649 7 1PY 0.13611 -0.02672 -0.00473 -0.00191 -0.43469 8 1PZ 0.23176 0.02127 0.00696 -0.00210 -0.06330 9 3 C 1S 0.19624 0.01770 0.00021 -0.00402 -0.03874 10 1PX 0.23017 -0.02652 0.00466 0.00259 0.07607 11 1PY 0.13743 0.02647 0.00479 -0.00002 0.43502 12 1PZ -0.23095 0.02159 0.00686 0.00170 -0.06172 13 4 H 1S 0.00013 0.13721 0.00428 -0.00011 -0.12652 14 5 H 1S -0.33255 0.00187 0.00152 0.00122 0.26608 15 6 H 1S 0.33248 0.00159 0.00168 -0.00007 0.26613 16 7 H 1S 0.00009 -0.05327 -0.00212 -0.00042 -0.12138 17 8 O 1S -0.08621 -0.01051 -0.00206 0.00281 -0.13871 18 1PX -0.26149 0.09645 0.00897 0.00945 0.01104 19 1PY -0.12874 0.01245 -0.00356 0.00973 -0.33288 20 1PZ 0.24927 0.00552 0.00459 0.01034 -0.00854 21 9 O 1S 0.08605 -0.01057 -0.00198 -0.00345 -0.13877 22 1PX 0.26203 0.09620 0.00909 -0.00937 0.01053 23 1PY -0.12750 -0.01222 0.00341 0.01129 0.33310 24 1PZ -0.25001 0.00542 0.00454 -0.01040 -0.00753 25 10 C 1S 0.00343 0.00284 0.00519 0.02932 -0.00168 26 1PX 0.00553 0.09716 0.12208 -0.19327 -0.01120 27 1PY -0.00178 0.00513 0.34918 0.02412 0.00010 28 1PZ 0.00768 0.09352 -0.16917 0.26122 -0.00626 29 11 C 1S 0.00617 -0.00162 0.02683 0.07508 -0.00454 30 1PX 0.01225 0.16527 -0.23957 0.01198 -0.00509 31 1PY 0.00360 0.01352 -0.03362 0.46000 0.00194 32 1PZ 0.00947 0.10854 0.33295 -0.03019 -0.00673 33 12 C 1S -0.00625 0.00270 0.02683 -0.07511 -0.00422 34 1PX -0.01218 0.16549 -0.23847 -0.01378 -0.00505 35 1PY 0.00337 -0.01025 0.03179 0.45981 -0.00402 36 1PZ -0.00954 0.10848 0.33393 0.03139 -0.00692 37 13 C 1S -0.00344 -0.00125 0.00518 -0.02933 -0.00159 38 1PX -0.00567 0.09451 0.12384 0.19244 -0.01212 39 1PY -0.00180 -0.00685 -0.34820 0.02577 -0.00027 40 1PZ -0.00749 0.09731 -0.16996 -0.26161 -0.00506 41 14 H 1S -0.00001 -0.01094 0.02852 -0.20443 -0.00154 42 15 H 1S -0.00013 -0.01668 0.02855 0.20443 -0.00250 43 16 C 1S 0.00369 -0.00720 -0.00554 0.04249 0.00013 44 1PX 0.01203 0.40026 0.16991 0.10312 0.01460 45 1PY -0.00180 -0.00303 -0.28582 0.01280 0.00536 46 1PZ 0.00536 0.30280 -0.21874 -0.14908 0.01354 47 17 H 1S -0.00867 -0.27198 -0.03837 -0.04534 -0.01217 48 18 H 1S 0.00801 0.27537 -0.03403 -0.05433 0.01128 49 19 C 1S -0.00365 -0.01053 -0.00557 -0.04248 0.00036 50 1PX -0.01180 0.40347 0.16982 -0.10135 0.01516 51 1PY -0.00211 -0.00004 0.28708 0.01181 -0.00549 52 1PZ -0.00514 0.29889 -0.21714 0.15046 0.01289 53 20 H 1S 0.00841 -0.27484 -0.03914 0.04467 -0.01241 54 21 H 1S -0.00791 0.27282 -0.03326 0.05498 0.01115 55 22 H 1S 0.00035 -0.00459 0.04753 0.30445 -0.00415 56 23 H 1S -0.00050 -0.00879 0.04745 -0.30451 -0.00278 21 22 23 24 25 O O O O O Eigenvalues -- -0.49515 -0.48329 -0.47043 -0.46682 -0.45155 1 1 C 1S -0.00002 0.00750 0.00003 0.00361 0.00006 2 1PX 0.00012 0.02621 -0.00239 -0.28520 -0.00076 3 1PY -0.23342 0.00001 -0.01025 0.00040 -0.00566 4 1PZ -0.00033 0.04163 -0.00253 -0.28724 -0.00075 5 2 C 1S 0.07329 0.00217 -0.00291 -0.00078 0.01151 6 1PX -0.15140 -0.01391 0.10575 0.33136 0.08458 7 1PY 0.03621 -0.00395 0.00799 0.00970 -0.00669 8 1PZ 0.13413 -0.01070 0.13054 0.33027 0.06912 9 3 C 1S -0.07328 0.00218 0.00285 -0.00079 -0.01144 10 1PX 0.15131 -0.01383 -0.10038 0.33359 -0.08234 11 1PY 0.03672 0.00392 0.00822 -0.01062 -0.00641 12 1PZ -0.13398 -0.01043 -0.12523 0.33284 -0.06696 13 4 H 1S 0.00006 0.03378 -0.00256 -0.29799 -0.00081 14 5 H 1S -0.08799 0.00168 -0.01068 -0.00082 0.01343 15 6 H 1S 0.08789 0.00160 0.01070 -0.00094 -0.01330 16 7 H 1S -0.00001 -0.02571 0.00258 0.30615 0.00088 17 8 O 1S 0.19570 0.00085 0.01187 0.00326 -0.00078 18 1PX -0.06958 0.00139 -0.38765 0.22585 -0.27570 19 1PY 0.59686 -0.00069 0.04422 0.00164 0.01676 20 1PZ 0.13231 -0.00733 -0.37847 0.22945 -0.28444 21 9 O 1S -0.19564 0.00096 -0.01187 0.00342 0.00081 22 1PX 0.06879 0.00081 0.39110 0.21758 0.27743 23 1PY 0.59729 0.00039 0.04335 -0.00290 0.01623 24 1PZ -0.13020 -0.00782 0.38229 0.22129 0.28601 25 10 C 1S 0.00062 -0.06573 -0.00551 -0.00555 -0.00517 26 1PX 0.00845 0.14716 -0.06301 0.00564 0.05706 27 1PY -0.00093 -0.26735 0.00006 -0.02491 0.00164 28 1PZ -0.00217 -0.18579 -0.02239 -0.01246 0.08966 29 11 C 1S -0.00004 0.01877 0.00155 -0.00346 0.00190 30 1PX 0.00699 -0.05848 -0.10102 0.00373 0.18817 31 1PY -0.00706 0.04511 -0.00709 0.00799 -0.00084 32 1PZ 0.00772 0.09295 -0.09799 0.00445 0.08997 33 12 C 1S 0.00006 0.01882 -0.00190 -0.00349 -0.00142 34 1PX -0.00713 -0.05819 0.10211 0.00281 -0.18845 35 1PY -0.00706 -0.04566 -0.00773 -0.00779 -0.00017 36 1PZ -0.00763 0.09278 0.09740 0.00338 -0.08819 37 13 C 1S -0.00065 -0.06577 0.00531 -0.00566 0.00515 38 1PX -0.00839 0.14557 0.06342 0.00484 -0.05633 39 1PY -0.00100 0.26846 0.00246 0.02494 -0.00057 40 1PZ 0.00202 -0.18519 0.02239 -0.01265 -0.08957 41 14 H 1S 0.00503 0.22161 -0.01719 0.01558 -0.03157 42 15 H 1S -0.00495 0.22146 0.01794 0.01537 0.03116 43 16 C 1S 0.00083 0.08890 -0.01357 -0.00351 -0.01161 44 1PX 0.00996 0.19392 -0.23478 0.05437 0.30132 45 1PY -0.00085 0.36761 0.00742 0.01609 0.00947 46 1PZ 0.00937 -0.25415 -0.16250 0.01717 0.25901 47 17 H 1S -0.00905 -0.16574 0.18750 -0.03484 -0.23118 48 18 H 1S 0.00933 -0.16924 -0.17931 0.02096 0.25121 49 19 C 1S -0.00076 0.08885 0.01340 -0.00360 0.01163 50 1PX -0.00993 0.19450 0.23620 0.05260 -0.30079 51 1PY -0.00106 -0.36616 0.00803 -0.01625 0.00705 52 1PZ -0.00958 -0.25588 0.16250 0.01584 -0.25855 53 20 H 1S 0.00894 -0.16736 -0.18719 -0.03347 0.22915 54 21 H 1S -0.00951 -0.16764 0.18068 0.01979 -0.25267 55 22 H 1S -0.00492 -0.02578 -0.00639 -0.00761 -0.00224 56 23 H 1S 0.00496 -0.02577 0.00543 -0.00776 0.00370 26 27 28 29 30 O O O O O Eigenvalues -- -0.42718 -0.41683 -0.41450 -0.32217 -0.32206 1 1 C 1S 0.00001 -0.00147 -0.00167 -0.00033 -0.00175 2 1PX 0.00011 0.00415 -0.00560 0.01572 0.08639 3 1PY -0.00057 -0.00001 0.00005 -0.00592 0.00094 4 1PZ 0.00010 0.00448 -0.02968 0.01629 0.08967 5 2 C 1S -0.00184 -0.00180 0.00613 0.00717 -0.00207 6 1PX -0.01504 -0.00936 0.00633 0.05726 0.33536 7 1PY 0.00109 0.00265 -0.01527 -0.00462 0.00583 8 1PZ -0.01101 -0.00619 -0.01317 0.05136 0.33850 9 3 C 1S 0.00183 -0.00185 0.00622 -0.00754 0.00061 10 1PX 0.01471 -0.00952 0.00645 0.06387 0.33410 11 1PY 0.00109 -0.00267 0.01539 -0.00662 -0.00467 12 1PZ 0.01066 -0.00629 -0.01310 0.07059 0.33494 13 4 H 1S 0.00010 0.00590 -0.02213 0.02874 0.15813 14 5 H 1S -0.00267 -0.00281 0.01211 0.00260 0.00067 15 6 H 1S 0.00267 -0.00288 0.01221 -0.00228 0.00155 16 7 H 1S -0.00012 -0.00619 0.01280 -0.02960 -0.16281 17 8 O 1S 0.00214 -0.00049 -0.00242 0.00297 -0.00084 18 1PX 0.04478 -0.00925 0.00501 -0.05187 -0.33684 19 1PY -0.00253 0.00075 -0.00232 -0.00375 0.00539 20 1PZ 0.04644 -0.00956 0.01718 -0.05750 -0.33532 21 9 O 1S -0.00216 -0.00047 -0.00244 -0.00311 0.00024 22 1PX -0.04501 -0.00867 0.00453 -0.07003 -0.33355 23 1PY -0.00244 -0.00067 0.00227 -0.00532 -0.00299 24 1PZ -0.04662 -0.00896 0.01667 -0.06420 -0.33408 25 10 C 1S -0.03446 -0.00929 -0.00273 -0.00107 -0.00131 26 1PX -0.17520 -0.07712 0.44072 0.33850 -0.04312 27 1PY -0.01369 -0.34145 -0.06535 0.00104 -0.00026 28 1PZ 0.22773 -0.08286 0.31823 0.24744 -0.03271 29 11 C 1S -0.03156 -0.00884 -0.00191 -0.00054 -0.00278 30 1PX 0.20691 -0.08300 0.29013 0.39975 -0.06217 31 1PY -0.10043 0.30498 0.06725 0.00526 -0.00205 32 1PZ -0.30942 -0.02245 0.21772 0.28814 -0.04654 33 12 C 1S 0.03153 -0.00881 -0.00235 -0.00067 -0.00279 34 1PX -0.20551 -0.08241 0.29083 -0.39653 0.08231 35 1PY -0.10265 -0.30520 -0.06609 0.00474 0.00027 36 1PZ 0.30980 -0.02415 0.21693 -0.28552 0.05756 37 13 C 1S 0.03444 -0.00938 -0.00255 0.00056 -0.00162 38 1PX 0.17503 -0.07963 0.44104 -0.33230 0.07866 39 1PY -0.01173 0.34128 0.06677 0.00005 0.00011 40 1PZ -0.22795 -0.08202 0.31749 -0.24271 0.05619 41 14 H 1S -0.23803 0.14456 0.02946 0.00144 0.00032 42 15 H 1S 0.23826 0.14420 0.02980 -0.00107 0.00079 43 16 C 1S -0.00714 -0.00205 -0.00050 0.00159 -0.00446 44 1PX -0.25513 0.06219 -0.12409 -0.14167 0.02855 45 1PY 0.02500 -0.39057 -0.08635 -0.00069 -0.00253 46 1PZ 0.29966 -0.02658 -0.10210 -0.10155 0.02367 47 17 H 1S 0.16295 0.05514 0.12904 0.14204 -0.03025 48 18 H 1S 0.13829 0.10540 -0.08988 -0.13785 0.03024 49 19 C 1S 0.00716 -0.00199 -0.00078 -0.00325 -0.00359 50 1PX 0.25468 0.05863 -0.12516 0.14275 -0.02300 51 1PY 0.02745 0.39067 0.08709 0.00100 0.00244 52 1PZ -0.29999 -0.02655 -0.10119 0.10312 -0.01344 53 20 H 1S -0.16390 0.05799 0.12943 -0.14288 0.02146 54 21 H 1S -0.13698 0.10297 -0.09035 0.14040 -0.02023 55 22 H 1S -0.06237 -0.27867 -0.05779 0.00020 0.00009 56 23 H 1S 0.06191 -0.27876 -0.05781 -0.00008 0.00015 31 32 33 34 35 V V V V V Eigenvalues -- 0.02111 0.02979 0.04893 0.07066 0.07981 1 1 C 1S 0.00000 -0.00002 -0.00004 -0.32135 -0.00031 2 1PX 0.00302 -0.00002 -0.00047 -0.33477 -0.00032 3 1PY -0.00011 0.01381 0.67148 -0.00090 0.00635 4 1PZ -0.00783 0.00002 0.00124 0.31339 0.00030 5 2 C 1S 0.00121 0.00928 -0.10341 -0.14570 0.00034 6 1PX 0.00564 -0.47524 0.20685 0.20822 0.01307 7 1PY -0.00220 0.00307 0.16038 0.09315 0.00230 8 1PZ 0.00201 -0.48454 -0.19505 -0.20915 0.00680 9 3 C 1S 0.00124 -0.00925 0.10337 -0.14572 -0.00056 10 1PX 0.00381 0.47525 -0.20695 0.20841 -0.01286 11 1PY 0.00217 0.00189 0.15938 -0.09218 0.00219 12 1PZ -0.00003 0.48464 0.19556 -0.20951 -0.00712 13 4 H 1S 0.00230 0.00002 0.00002 0.08905 0.00007 14 5 H 1S -0.00066 -0.00647 0.12407 0.01290 0.00129 15 6 H 1S -0.00063 0.00649 -0.12409 0.01294 -0.00125 16 7 H 1S 0.00137 0.00000 0.00001 0.08271 0.00007 17 8 O 1S -0.00111 -0.00377 -0.19736 0.16498 -0.00160 18 1PX -0.00075 -0.13576 0.02740 0.09796 0.00364 19 1PY 0.00268 0.00608 0.31913 -0.41328 0.00265 20 1PZ -0.00320 -0.14215 -0.01049 -0.10376 0.00399 21 9 O 1S -0.00120 0.00376 0.19741 0.16491 0.00185 22 1PX -0.00136 0.13570 -0.02779 0.09745 -0.00360 23 1PY -0.00280 0.00574 0.31918 0.41366 0.00336 24 1PZ -0.00384 0.14214 0.01155 -0.10231 -0.00409 25 10 C 1S 0.00172 0.00108 -0.00034 -0.00010 0.00663 26 1PX -0.33567 -0.01508 0.00629 -0.00019 -0.44764 27 1PY -0.00474 -0.00120 -0.00013 -0.00045 0.00100 28 1PZ -0.24357 -0.00987 0.00516 0.00093 -0.32532 29 11 C 1S -0.00081 0.00207 -0.00097 0.00109 -0.00166 30 1PX 0.45291 0.00150 -0.00081 0.00172 0.34575 31 1PY 0.00542 -0.00031 -0.00031 0.00054 0.00395 32 1PZ 0.33176 0.00210 -0.00098 0.00450 0.25526 33 12 C 1S -0.00080 -0.00207 0.00097 0.00110 0.00182 34 1PX 0.45368 0.00037 0.00097 0.00227 -0.34599 35 1PY -0.00415 -0.00036 -0.00031 -0.00054 0.00291 36 1PZ 0.33082 -0.00071 0.00110 0.00490 -0.25483 37 13 C 1S 0.00171 -0.00107 0.00035 -0.00011 -0.00663 38 1PX -0.33623 0.01377 -0.00640 -0.00092 0.44816 39 1PY 0.00380 -0.00115 -0.00014 0.00044 0.00229 40 1PZ -0.24305 0.00889 -0.00522 0.00040 0.32451 41 14 H 1S -0.00061 -0.00052 -0.00025 0.00074 -0.00389 42 15 H 1S -0.00086 0.00050 0.00026 0.00073 0.00359 43 16 C 1S 0.00033 0.00403 0.00544 0.00559 0.00116 44 1PX -0.02096 -0.00603 -0.01098 -0.01333 -0.00319 45 1PY -0.00128 -0.00408 -0.00359 -0.00348 0.00214 46 1PZ -0.01424 -0.00216 -0.00127 -0.00006 -0.00014 47 17 H 1S 0.07810 0.00181 -0.00474 -0.00820 0.06665 48 18 H 1S -0.07628 -0.00535 -0.00158 -0.00136 -0.06565 49 19 C 1S -0.00011 -0.00398 -0.00538 0.00551 -0.00131 50 1PX -0.02098 0.00580 0.01083 -0.01314 0.00317 51 1PY 0.00221 -0.00404 -0.00356 0.00343 0.00252 52 1PZ -0.01421 0.00205 0.00118 0.00005 0.00009 53 20 H 1S 0.07787 -0.00153 0.00466 -0.00799 -0.06632 54 21 H 1S -0.07656 0.00503 0.00159 -0.00144 0.06600 55 22 H 1S 0.00065 0.00046 0.00041 -0.00060 -0.00305 56 23 H 1S 0.00080 -0.00049 -0.00040 -0.00059 0.00292 36 37 38 39 40 V V V V V Eigenvalues -- 0.09943 0.14826 0.15185 0.15406 0.16893 1 1 C 1S 0.26292 0.00005 -0.00004 0.02115 0.00003 2 1PX 0.32137 0.00000 -0.00024 -0.00153 0.00003 3 1PY 0.00070 0.00933 0.43378 0.00026 -0.10567 4 1PZ -0.30752 0.00007 0.00074 0.01329 -0.00020 5 2 C 1S -0.13208 0.00369 0.30898 0.00320 0.44064 6 1PX 0.25513 -0.00647 -0.23924 0.00051 0.14312 7 1PY 0.11395 0.00001 -0.07296 -0.00134 0.45706 8 1PZ -0.25414 0.00202 0.24958 0.00314 -0.12962 9 3 C 1S -0.13206 -0.00370 -0.30902 0.00279 -0.44068 10 1PX 0.25530 0.00648 0.23939 0.00081 -0.14371 11 1PY -0.11267 0.00002 -0.07178 0.00121 0.45636 12 1PZ -0.25447 -0.00205 -0.24988 0.00274 0.13133 13 4 H 1S 0.07621 -0.00007 0.00005 -0.02350 -0.00001 14 5 H 1S -0.13325 -0.00010 -0.09521 -0.00158 -0.20472 15 6 H 1S -0.13327 0.00009 0.09519 -0.00148 0.20481 16 7 H 1S 0.06906 -0.00002 0.00006 -0.01392 -0.00006 17 8 O 1S 0.02761 0.00031 0.03204 0.00006 -0.02445 18 1PX 0.28673 0.00552 0.29907 0.00210 -0.05217 19 1PY 0.14154 0.00094 0.00976 0.00309 -0.07705 20 1PZ -0.28338 -0.00450 -0.29288 0.00067 0.05338 21 9 O 1S 0.02760 -0.00030 -0.03203 0.00001 0.02445 22 1PX 0.28695 -0.00551 -0.29902 0.00171 0.05227 23 1PY -0.14018 0.00092 0.00834 -0.00309 -0.07679 24 1PZ -0.28395 0.00448 0.29288 0.00106 -0.05366 25 10 C 1S -0.00023 0.03825 -0.00116 -0.01536 0.00007 26 1PX 0.00223 0.01379 -0.00073 -0.06912 0.00023 27 1PY -0.00021 0.21435 -0.00515 -0.01482 -0.00153 28 1PZ 0.00158 -0.01578 -0.00102 0.09471 0.00001 29 11 C 1S 0.00108 0.07328 -0.00157 0.18882 0.00136 30 1PX -0.00391 -0.05955 0.00126 -0.23817 -0.00252 31 1PY -0.00017 0.16876 -0.00411 0.15405 -0.00140 32 1PZ -0.00163 0.07302 -0.00344 0.32325 -0.00114 33 12 C 1S 0.00109 -0.07327 0.00132 0.18892 -0.00138 34 1PX -0.00401 0.05802 -0.00093 -0.23712 0.00252 35 1PY 0.00017 0.16923 -0.00392 -0.15604 -0.00143 36 1PZ -0.00169 -0.07313 0.00298 0.32336 0.00116 37 13 C 1S -0.00023 -0.03824 0.00117 -0.01530 -0.00007 38 1PX 0.00236 -0.01451 0.00086 -0.06893 -0.00024 39 1PY 0.00021 0.21424 -0.00517 0.01416 -0.00153 40 1PZ 0.00166 0.01650 0.00088 0.09501 0.00001 41 14 H 1S 0.00050 0.07425 -0.00185 0.16658 -0.00014 42 15 H 1S 0.00050 -0.07425 0.00163 0.16666 0.00016 43 16 C 1S -0.00024 0.13162 -0.00322 -0.13266 0.00102 44 1PX -0.00026 -0.06087 0.00615 -0.25390 -0.00158 45 1PY 0.00021 0.58189 -0.00767 0.10880 0.00157 46 1PZ 0.00070 0.08078 -0.00306 0.34019 -0.00055 47 17 H 1S -0.00008 0.05642 0.00232 -0.11539 -0.00109 48 18 H 1S -0.00029 0.06047 0.00066 -0.11613 0.00110 49 19 C 1S -0.00026 -0.13161 0.00336 -0.13279 -0.00103 50 1PX -0.00022 0.06019 -0.00569 -0.25254 0.00157 51 1PY -0.00024 0.58235 -0.00756 -0.11071 0.00157 52 1PZ 0.00071 -0.07787 0.00263 0.34092 0.00056 53 20 H 1S -0.00007 -0.05710 -0.00205 -0.11615 0.00108 54 21 H 1S -0.00026 -0.05983 -0.00055 -0.11549 -0.00110 55 22 H 1S 0.00007 -0.17546 0.00321 -0.00407 0.00034 56 23 H 1S 0.00007 0.17544 -0.00320 -0.00410 -0.00031 41 42 43 44 45 V V V V V Eigenvalues -- 0.17170 0.17295 0.17998 0.18276 0.20015 1 1 C 1S 0.00133 -0.49913 -0.08658 0.00013 -0.04272 2 1PX -0.00046 0.19815 0.50175 0.00010 0.00773 3 1PY 0.00082 0.00071 -0.00047 -0.00020 0.00009 4 1PZ 0.00094 -0.34129 0.43456 0.00030 -0.05372 5 2 C 1S 0.00341 0.00367 0.00141 -0.00077 0.01297 6 1PX -0.00020 -0.04333 0.00129 -0.00108 -0.00250 7 1PY -0.00055 -0.00922 -0.00200 0.00420 -0.01159 8 1PZ 0.00200 0.04072 0.01156 -0.00138 0.00591 9 3 C 1S -0.00341 0.00366 0.00136 0.00076 0.01282 10 1PX 0.00043 -0.04340 0.00125 0.00112 -0.00269 11 1PY -0.00059 0.00908 0.00200 0.00420 0.01120 12 1PZ -0.00217 0.04080 0.01160 0.00132 0.00595 13 4 H 1S -0.00164 0.60427 -0.41782 -0.00039 0.08637 14 5 H 1S -0.00220 0.03631 0.00316 0.00258 -0.01052 15 6 H 1S 0.00203 0.03633 0.00320 -0.00263 -0.01012 16 7 H 1S -0.00110 0.43636 0.60238 0.00007 0.02046 17 8 O 1S 0.00042 -0.03100 -0.00477 -0.00016 -0.00361 18 1PX 0.00121 -0.04395 -0.06088 -0.00026 0.00128 19 1PY -0.00063 0.00806 0.00116 0.00009 0.00497 20 1PZ -0.00214 0.05930 -0.04800 0.00137 0.01603 21 9 O 1S -0.00026 -0.03099 -0.00477 0.00019 -0.00360 22 1PX -0.00097 -0.04391 -0.06086 0.00022 0.00134 23 1PY -0.00063 -0.00833 -0.00107 0.00014 -0.00504 24 1PZ 0.00185 0.05922 -0.04801 -0.00148 0.01612 25 10 C 1S 0.20716 -0.00533 0.00161 0.12537 -0.01066 26 1PX -0.02717 0.00077 -0.00102 0.07473 -0.01440 27 1PY 0.41500 0.00369 -0.00101 0.36251 0.00510 28 1PZ 0.03949 0.00508 -0.00075 -0.10236 -0.01758 29 11 C 1S 0.09372 0.01115 -0.00230 -0.15564 0.00586 30 1PX -0.09318 -0.01894 0.00464 0.21683 0.05584 31 1PY 0.15130 0.01231 -0.00270 0.00435 0.01574 32 1PZ 0.12351 0.00899 0.00012 -0.29896 0.03937 33 12 C 1S -0.09369 0.01069 -0.00237 0.15554 0.00626 34 1PX 0.09269 -0.01840 0.00473 -0.21638 0.05479 35 1PY 0.15201 -0.01157 0.00268 0.00273 -0.01545 36 1PZ -0.12282 0.00842 -0.00002 0.29915 0.04095 37 13 C 1S -0.20713 -0.00660 0.00178 -0.12531 -0.00958 38 1PX 0.02498 0.00092 -0.00100 -0.07625 -0.01512 39 1PY 0.41523 -0.00115 0.00063 0.36193 -0.00549 40 1PZ -0.03860 0.00485 -0.00079 0.10334 -0.01659 41 14 H 1S 0.08514 0.01157 -0.00212 -0.06850 0.00596 42 15 H 1S -0.08510 0.01111 -0.00213 0.06841 0.00637 43 16 C 1S -0.24712 -0.03039 0.00756 0.13088 -0.02044 44 1PX -0.16759 0.03954 -0.01659 0.20466 -0.34825 45 1PY -0.26573 0.01671 -0.00437 -0.08783 0.01253 46 1PZ 0.21902 0.03551 -0.01077 -0.27315 -0.26967 47 17 H 1S -0.04810 0.05315 -0.02038 0.04890 -0.36765 48 18 H 1S -0.04415 -0.02499 0.01094 0.04842 0.39663 49 19 C 1S 0.24715 -0.02913 0.00761 -0.13073 -0.02127 50 1PX 0.16515 0.04064 -0.01664 -0.20210 -0.35108 51 1PY -0.26444 -0.01824 0.00450 -0.08934 -0.01135 52 1PZ -0.22218 0.03406 -0.01077 0.27440 -0.26630 53 20 H 1S 0.04662 0.05340 -0.02041 -0.04757 -0.36776 54 21 H 1S 0.04541 -0.02480 0.01099 -0.04981 0.39666 55 22 H 1S -0.08809 0.00244 -0.00074 -0.15972 0.00969 56 23 H 1S 0.08808 0.00301 -0.00088 0.15969 0.01015 46 47 48 49 50 V V V V V Eigenvalues -- 0.20448 0.20604 0.21052 0.21681 0.22090 1 1 C 1S 0.00022 0.06287 0.00528 0.01166 -0.00003 2 1PX 0.00005 0.02851 0.00089 -0.00755 0.00001 3 1PY 0.05216 -0.00009 0.00001 -0.00011 0.00092 4 1PZ 0.00003 -0.02284 0.00208 0.01949 -0.00004 5 2 C 1S 0.06619 -0.30862 -0.01364 0.00937 -0.00078 6 1PX 0.22101 -0.12476 -0.00478 0.00508 0.00001 7 1PY -0.39626 0.30103 0.01348 -0.01111 -0.00073 8 1PZ -0.21016 0.11708 0.00511 -0.01136 -0.00245 9 3 C 1S -0.06808 -0.30813 -0.01368 0.00944 0.00075 10 1PX -0.22129 -0.12304 -0.00486 0.00529 -0.00002 11 1PY -0.39914 -0.29926 -0.01364 0.01139 -0.00077 12 1PZ 0.20939 0.11467 0.00514 -0.01154 0.00247 13 4 H 1S -0.00009 -0.02027 -0.00616 -0.03066 0.00007 14 5 H 1S -0.48568 0.52222 0.02373 -0.02465 -0.00132 15 6 H 1S 0.48884 0.51920 0.02392 -0.02506 0.00138 16 7 H 1S -0.00007 -0.01711 -0.00183 -0.00858 0.00002 17 8 O 1S -0.02831 -0.00273 0.00006 0.00165 -0.00022 18 1PX -0.00139 0.05957 0.00257 -0.00413 0.00036 19 1PY 0.06613 0.05029 0.00209 -0.00527 0.00069 20 1PZ 0.00355 -0.05873 -0.00322 -0.00387 0.00100 21 9 O 1S 0.02829 -0.00290 0.00007 0.00161 0.00022 22 1PX 0.00168 0.05960 0.00257 -0.00407 -0.00036 23 1PY 0.06582 -0.05039 -0.00205 0.00518 0.00068 24 1PZ -0.00369 -0.05888 -0.00323 -0.00375 -0.00099 25 10 C 1S 0.00538 -0.00691 -0.08571 -0.21343 -0.37769 26 1PX -0.00050 -0.00969 0.25778 0.01030 0.03529 27 1PY 0.00261 0.00239 0.06346 0.10969 0.13341 28 1PZ -0.00374 0.01660 -0.35465 -0.01683 -0.07297 29 11 C 1S 0.00101 -0.02011 0.36133 -0.07184 0.29869 30 1PX -0.00014 0.00300 0.08416 0.05197 0.13995 31 1PY -0.00389 0.00882 0.17189 0.37674 0.03861 32 1PZ -0.00294 0.00661 -0.11733 -0.08155 -0.16243 33 12 C 1S -0.00134 -0.02016 0.36142 -0.07193 -0.29861 34 1PX 0.00014 0.00300 0.08484 0.05248 -0.14029 35 1PY -0.00406 -0.00887 -0.17121 -0.37636 0.03926 36 1PZ 0.00297 0.00663 -0.11785 -0.08343 0.16329 37 13 C 1S -0.00544 -0.00689 -0.08571 -0.21351 0.37900 38 1PX 0.00035 -0.00968 0.25738 0.01136 -0.03588 39 1PY 0.00259 -0.00247 -0.06138 -0.10957 0.13383 40 1PZ 0.00398 0.01669 -0.35548 -0.01661 0.07338 41 14 H 1S -0.00400 0.02096 -0.28714 0.18474 0.28305 42 15 H 1S 0.00426 0.02099 -0.28725 0.18484 -0.28421 43 16 C 1S 0.00782 -0.00668 -0.06780 -0.17898 -0.15303 44 1PX -0.00979 -0.00416 -0.06599 0.05034 -0.06211 45 1PY 0.00178 0.00178 0.04205 0.06497 -0.00604 46 1PZ -0.00615 -0.01305 0.09681 -0.04510 -0.09237 47 17 H 1S -0.01197 -0.00325 0.01148 0.17486 0.04498 48 18 H 1S 0.00399 0.01768 0.00278 0.15040 0.20419 49 19 C 1S -0.00778 -0.00662 -0.06779 -0.17881 0.15415 50 1PX 0.01006 -0.00429 -0.06513 0.05851 0.06261 51 1PY 0.00179 -0.00168 -0.04263 -0.06464 -0.00615 52 1PZ 0.00623 -0.01296 0.09721 -0.03940 0.09273 53 20 H 1S 0.01221 -0.00330 0.01186 0.18307 -0.04579 54 21 H 1S -0.00423 0.01758 0.00239 0.14194 -0.20553 55 22 H 1S 0.00106 0.01988 -0.10765 0.39393 0.18614 56 23 H 1S -0.00073 0.01983 -0.10758 0.39380 -0.18772 51 52 53 54 55 V V V V V Eigenvalues -- 0.22226 0.22973 0.23258 0.23807 0.24084 1 1 C 1S 0.00007 -0.01262 0.00002 -0.00005 0.00000 2 1PX -0.00014 0.00764 0.00002 -0.00003 0.00000 3 1PY 0.00700 0.00001 -0.00156 0.00643 0.00012 4 1PZ 0.00021 -0.01763 -0.00001 0.00000 0.00000 5 2 C 1S -0.00078 0.00258 0.00233 -0.00303 -0.00021 6 1PX 0.00607 -0.00100 0.00109 0.00200 0.00010 7 1PY -0.00523 -0.00035 -0.00272 -0.00178 -0.00020 8 1PZ -0.01113 0.00713 0.00100 -0.01149 -0.00031 9 3 C 1S 0.00084 0.00256 -0.00237 0.00298 0.00020 10 1PX -0.00598 -0.00097 -0.00111 -0.00201 -0.00010 11 1PY -0.00512 0.00037 -0.00277 -0.00183 -0.00020 12 1PZ 0.01076 0.00698 -0.00094 0.01137 0.00029 13 4 H 1S -0.00027 0.03122 -0.00001 0.00007 0.00000 14 5 H 1S -0.01174 0.00336 -0.00428 -0.00741 -0.00018 15 6 H 1S 0.01129 0.00323 0.00443 0.00735 0.00018 16 7 H 1S -0.00010 0.00908 0.00000 0.00000 0.00000 17 8 O 1S -0.00122 -0.00144 0.00006 -0.00104 -0.00004 18 1PX 0.00395 0.00262 -0.00116 0.00394 0.00005 19 1PY 0.00461 0.00355 -0.00076 0.00423 0.00011 20 1PZ 0.00627 0.00656 -0.00208 0.00640 0.00014 21 9 O 1S 0.00126 -0.00145 -0.00006 0.00104 0.00004 22 1PX -0.00411 0.00266 0.00119 -0.00402 -0.00005 23 1PY 0.00481 -0.00362 -0.00080 0.00431 0.00011 24 1PZ -0.00645 0.00661 0.00210 -0.00646 -0.00014 25 10 C 1S -0.09241 0.15814 -0.26430 0.04754 0.07990 26 1PX 0.03423 0.05982 -0.10349 -0.04663 -0.26280 27 1PY 0.03812 -0.13884 -0.12534 -0.11899 0.14929 28 1PZ 0.00488 -0.07878 0.13678 0.06880 0.35957 29 11 C 1S 0.06868 -0.21487 -0.20680 -0.13949 -0.14327 30 1PX -0.01877 -0.01171 0.03943 -0.08532 -0.04393 31 1PY 0.01157 0.20981 0.28130 0.09535 -0.30552 32 1PZ -0.08382 0.01343 -0.05578 0.11018 0.06536 33 12 C 1S -0.07031 -0.21456 0.20633 0.14007 0.14304 34 1PX 0.02038 -0.01056 -0.04076 0.08540 0.04484 35 1PY 0.00288 -0.21037 0.28066 0.09601 -0.30501 36 1PZ 0.08146 0.01228 0.05674 -0.11101 -0.06567 37 13 C 1S 0.08786 0.15714 0.26472 -0.04899 -0.07927 38 1PX -0.03384 0.05916 0.10395 0.04695 0.26166 39 1PY 0.03562 0.13920 -0.12417 -0.11970 0.15185 40 1PZ -0.00557 -0.07859 -0.13726 -0.06890 -0.35949 41 14 H 1S 0.07331 -0.24318 0.26707 -0.01663 0.32722 42 15 H 1S -0.06995 -0.24247 -0.26753 0.01820 -0.32775 43 16 C 1S -0.01638 0.22609 0.09123 -0.38188 0.07607 44 1PX 0.37152 -0.07645 -0.02624 0.14113 0.06798 45 1PY -0.00403 -0.14382 -0.12578 0.02348 0.05431 46 1PZ 0.28116 0.08819 0.02347 -0.15589 -0.09691 47 17 H 1S 0.37083 -0.23133 -0.11433 0.34122 0.00978 48 18 H 1S -0.34014 -0.21560 -0.10337 0.30905 0.01512 49 19 C 1S 0.01282 0.22654 -0.09104 0.38252 -0.07675 50 1PX -0.37140 -0.07589 0.02641 -0.14049 -0.06793 51 1PY -0.00342 0.14353 -0.12552 0.02298 0.05333 52 1PZ -0.28032 0.08990 -0.02396 0.15674 0.09690 53 20 H 1S -0.36680 -0.23157 0.11445 -0.34168 -0.00969 54 21 H 1S 0.34302 -0.21621 0.10280 -0.30944 -0.01404 55 22 H 1S 0.04795 0.33160 -0.37117 -0.15696 0.15074 56 23 H 1S -0.03919 0.33141 0.37177 0.15661 -0.15073 56 V Eigenvalues -- 0.24225 1 1 C 1S -0.00945 2 1PX 0.00702 3 1PY 0.00000 4 1PZ -0.01406 5 2 C 1S 0.00313 6 1PX -0.00094 7 1PY -0.00099 8 1PZ 0.00677 9 3 C 1S 0.00309 10 1PX -0.00093 11 1PY 0.00098 12 1PZ 0.00662 13 4 H 1S 0.02580 14 5 H 1S 0.00220 15 6 H 1S 0.00212 16 7 H 1S 0.00728 17 8 O 1S -0.00125 18 1PX 0.00271 19 1PY 0.00338 20 1PZ 0.00625 21 9 O 1S -0.00126 22 1PX 0.00277 23 1PY -0.00345 24 1PZ 0.00632 25 10 C 1S -0.28407 26 1PX -0.02819 27 1PY 0.21642 28 1PZ 0.03215 29 11 C 1S 0.10072 30 1PX 0.15992 31 1PY 0.00500 32 1PZ -0.21598 33 12 C 1S 0.10060 34 1PX 0.15916 35 1PY -0.00463 36 1PZ -0.21604 37 13 C 1S -0.28387 38 1PX -0.02657 39 1PY -0.21587 40 1PZ 0.03110 41 14 H 1S 0.29045 42 15 H 1S 0.28943 43 16 C 1S 0.26894 44 1PX -0.05581 45 1PY -0.16085 46 1PZ 0.06519 47 17 H 1S -0.22494 48 18 H 1S -0.21410 49 19 C 1S 0.26727 50 1PX -0.05502 51 1PY 0.16040 52 1PZ 0.06606 53 20 H 1S -0.22353 54 21 H 1S -0.21293 55 22 H 1S -0.05422 56 23 H 1S -0.05497 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12868 2 1PX -0.10183 0.98516 3 1PY -0.00023 -0.00001 0.69330 4 1PZ 0.09420 0.10964 -0.00047 0.99471 5 2 C 1S 0.01950 0.00198 -0.04337 -0.00158 1.12153 6 1PX -0.02815 -0.00141 -0.05000 -0.01053 0.09532 7 1PY -0.04815 -0.02223 -0.01409 0.01990 -0.02812 8 1PZ 0.02813 -0.01164 0.05347 -0.00057 -0.09970 9 3 C 1S 0.01950 0.00193 0.04338 -0.00142 0.34147 10 1PX -0.02820 -0.00149 0.05003 -0.01033 0.00872 11 1PY 0.04801 0.02229 -0.01373 -0.01996 -0.51436 12 1PZ 0.02831 -0.01148 -0.05356 -0.00085 -0.01518 13 4 H 1S 0.56102 0.18890 -0.00128 0.77872 0.02831 14 5 H 1S 0.04935 0.04673 -0.07596 -0.04441 0.62128 15 6 H 1S 0.04935 0.04664 0.07618 -0.04414 -0.03967 16 7 H 1S 0.56182 -0.76619 -0.00007 -0.23237 0.02650 17 8 O 1S 0.05967 0.10990 0.23548 -0.10368 0.01874 18 1PX -0.14950 -0.04357 -0.30386 0.14044 0.01114 19 1PY -0.33756 -0.37487 -0.46152 0.35295 0.06694 20 1PZ 0.14233 0.14006 0.28293 -0.02704 -0.00809 21 9 O 1S 0.05967 0.11020 -0.23496 -0.10453 0.08915 22 1PX -0.14992 -0.04443 0.30391 0.14198 0.27180 23 1PY 0.33685 0.37489 -0.45837 -0.35431 0.17226 24 1PZ 0.14354 0.14176 -0.28427 -0.02933 -0.27553 25 10 C 1S -0.00046 -0.00025 0.00030 -0.00033 -0.00215 26 1PX -0.00001 0.00061 -0.00204 -0.00241 0.00548 27 1PY 0.00021 0.00009 -0.00011 0.00015 0.00079 28 1PZ -0.00042 0.00043 -0.00165 -0.00253 0.00428 29 11 C 1S 0.00004 -0.00017 0.00077 0.00072 -0.00294 30 1PX 0.00057 0.00065 -0.00210 0.00069 0.00272 31 1PY 0.00035 0.00024 0.00013 0.00023 0.00175 32 1PZ 0.00093 0.00051 -0.00088 0.00122 0.00245 33 12 C 1S 0.00004 -0.00017 -0.00077 0.00072 0.00002 34 1PX 0.00057 0.00065 0.00209 0.00071 -0.00112 35 1PY -0.00035 -0.00024 0.00013 -0.00022 0.00049 36 1PZ 0.00093 0.00051 0.00088 0.00122 -0.00087 37 13 C 1S -0.00046 -0.00026 -0.00030 -0.00033 -0.00051 38 1PX 0.00000 0.00061 0.00204 -0.00239 0.00006 39 1PY -0.00022 -0.00009 -0.00011 -0.00016 0.00025 40 1PZ -0.00042 0.00042 0.00165 -0.00252 -0.00001 41 14 H 1S 0.00007 -0.00002 0.00020 0.00020 -0.00001 42 15 H 1S 0.00007 -0.00002 -0.00021 0.00020 0.00036 43 16 C 1S -0.00436 -0.00145 -0.00145 -0.00677 -0.00328 44 1PX 0.00658 -0.00007 0.00491 0.01252 0.00208 45 1PY 0.00188 0.00049 0.00054 0.00422 0.00126 46 1PZ 0.00029 -0.00050 0.00111 0.00115 -0.00099 47 17 H 1S 0.00403 0.00842 -0.00643 0.00223 0.00827 48 18 H 1S -0.00006 -0.00044 0.00145 0.00017 0.00094 49 19 C 1S -0.00436 -0.00146 0.00146 -0.00676 -0.00142 50 1PX 0.00660 -0.00003 -0.00490 0.01248 0.00141 51 1PY -0.00188 -0.00049 0.00054 -0.00422 -0.00019 52 1PZ 0.00025 -0.00051 -0.00109 0.00105 -0.00016 53 20 H 1S 0.00397 0.00836 0.00638 0.00228 0.00137 54 21 H 1S -0.00005 -0.00043 -0.00146 0.00016 0.00097 55 22 H 1S -0.00004 -0.00017 -0.00012 0.00032 0.00069 56 23 H 1S -0.00004 -0.00017 0.00011 0.00032 -0.00043 6 7 8 9 10 6 1PX 0.95711 7 1PY -0.07640 0.98028 8 1PZ 0.11928 0.08069 0.95894 9 3 C 1S 0.00810 0.51442 -0.01328 1.12152 10 1PX 0.53964 0.03083 0.37950 0.09529 0.95685 11 1PY -0.03088 -0.57114 0.02390 0.02859 0.07591 12 1PZ 0.37945 -0.02755 0.54535 -0.09959 0.11958 13 4 H 1S -0.02672 -0.01084 0.03882 0.02831 -0.02674 14 5 H 1S 0.36691 -0.53882 -0.35638 -0.03967 0.02391 15 6 H 1S 0.02396 -0.03134 -0.01834 0.62127 0.36628 16 7 H 1S -0.03742 -0.01006 0.02360 0.02650 -0.03743 17 8 O 1S 0.02681 0.03188 -0.02847 0.08916 -0.19932 18 1PX -0.15762 -0.03833 -0.10662 0.27206 -0.19449 19 1PY -0.01567 0.03649 0.01979 -0.17093 0.24204 20 1PZ -0.10945 0.03612 -0.15788 -0.27613 0.46707 21 9 O 1S -0.19917 -0.10385 0.20135 0.01874 0.02683 22 1PX -0.19390 -0.20265 0.46149 0.01122 -0.15767 23 1PY -0.24397 0.00630 0.24845 -0.06689 0.01581 24 1PZ 0.46592 0.20474 -0.19714 -0.00834 -0.10931 25 10 C 1S -0.00056 0.00150 0.00049 -0.00050 -0.00134 26 1PX -0.00224 -0.00503 -0.00332 0.00006 0.00691 27 1PY 0.00061 -0.00041 -0.00057 -0.00024 0.00098 28 1PZ -0.00033 -0.00370 -0.00185 -0.00001 0.00467 29 11 C 1S 0.00040 0.00172 0.00220 0.00002 -0.00292 30 1PX -0.00940 -0.00070 -0.00869 -0.00114 0.00376 31 1PY 0.00230 -0.00073 -0.00012 -0.00048 -0.00013 32 1PZ -0.00641 -0.00111 -0.00621 -0.00089 0.00099 33 12 C 1S -0.00294 0.00041 -0.00224 -0.00296 0.00041 34 1PX 0.00378 0.00115 0.00419 0.00270 -0.00946 35 1PY 0.00012 0.00009 0.00006 -0.00177 -0.00233 36 1PZ 0.00100 0.00070 0.00195 0.00243 -0.00646 37 13 C 1S -0.00134 0.00035 -0.00117 -0.00216 -0.00055 38 1PX 0.00700 -0.00161 0.00640 0.00553 -0.00222 39 1PY -0.00096 -0.00017 -0.00043 -0.00079 -0.00061 40 1PZ 0.00472 -0.00099 0.00374 0.00431 -0.00030 41 14 H 1S 0.00098 0.00034 0.00045 0.00036 0.00066 42 15 H 1S 0.00066 0.00018 0.00054 -0.00002 0.00099 43 16 C 1S -0.00470 0.00063 -0.00111 -0.00142 -0.00380 44 1PX 0.00665 0.00002 -0.00300 0.00143 0.00421 45 1PY 0.00246 0.00012 0.00019 0.00020 0.00230 46 1PZ -0.00273 -0.00002 -0.00592 -0.00015 0.00163 47 17 H 1S 0.00599 -0.00400 0.01757 0.00140 -0.00161 48 18 H 1S 0.00306 0.00042 0.00017 0.00098 0.00400 49 19 C 1S -0.00374 -0.00022 -0.00521 -0.00323 -0.00463 50 1PX 0.00411 -0.00035 0.00665 0.00203 0.00653 51 1PY -0.00229 -0.00045 -0.00258 -0.00122 -0.00241 52 1PZ 0.00159 -0.00087 0.00167 -0.00101 -0.00277 53 20 H 1S -0.00159 0.00220 -0.00025 0.00812 0.00585 54 21 H 1S 0.00396 0.00033 0.00445 0.00094 0.00306 55 22 H 1S 0.00045 0.00054 0.00033 -0.00044 0.00124 56 23 H 1S 0.00122 0.00016 0.00178 0.00068 0.00047 11 12 13 14 15 11 1PY 0.98105 12 1PZ -0.08047 0.95828 13 4 H 1S 0.01066 0.03884 0.87099 14 5 H 1S 0.03143 -0.01823 -0.00196 0.80843 15 6 H 1S 0.54057 -0.35439 -0.00195 0.02473 0.80845 16 7 H 1S 0.00994 0.02365 -0.05562 -0.00149 -0.00149 17 8 O 1S 0.10287 0.20173 0.00066 0.02573 -0.00908 18 1PX 0.20075 0.46261 -0.05716 0.04075 -0.01049 19 1PY 0.00850 -0.24713 0.04387 -0.04943 0.03934 20 1PZ -0.20338 -0.19863 -0.05618 -0.04479 0.01382 21 9 O 1S -0.03174 -0.02860 0.00066 -0.00908 0.02573 22 1PX 0.03849 -0.10644 -0.05711 -0.01044 0.04068 23 1PY 0.03675 -0.01922 -0.04375 -0.03940 0.04964 24 1PZ -0.03553 -0.15804 -0.05634 0.01368 -0.04462 25 10 C 1S -0.00034 -0.00117 0.00008 0.00168 0.00023 26 1PX 0.00160 0.00631 -0.00013 -0.00471 0.00011 27 1PY -0.00016 0.00044 0.00004 -0.00096 0.00051 28 1PZ 0.00099 0.00368 0.00008 -0.00275 0.00039 29 11 C 1S -0.00040 -0.00222 -0.00023 0.00274 -0.00007 30 1PX -0.00118 0.00419 0.00074 -0.00806 0.00019 31 1PY 0.00008 -0.00006 0.00002 -0.00066 0.00030 32 1PZ -0.00072 0.00197 -0.00021 -0.00689 -0.00008 33 12 C 1S -0.00174 0.00223 -0.00023 -0.00007 0.00276 34 1PX 0.00071 -0.00877 0.00074 0.00020 -0.00812 35 1PY -0.00075 0.00012 -0.00002 -0.00030 0.00067 36 1PZ 0.00112 -0.00623 -0.00022 -0.00007 -0.00693 37 13 C 1S -0.00151 0.00049 0.00008 0.00023 0.00169 38 1PX 0.00507 -0.00333 -0.00013 0.00010 -0.00470 39 1PY -0.00041 0.00056 -0.00004 -0.00051 0.00097 40 1PZ 0.00372 -0.00185 0.00008 0.00037 -0.00274 41 14 H 1S -0.00019 0.00054 -0.00007 0.00228 0.00032 42 15 H 1S -0.00034 0.00046 -0.00007 0.00033 0.00231 43 16 C 1S 0.00024 -0.00526 -0.00133 -0.00150 0.00085 44 1PX 0.00031 0.00675 -0.00137 0.00239 -0.00152 45 1PY -0.00047 0.00262 0.00068 0.00091 0.00015 46 1PZ 0.00086 0.00172 0.00036 -0.00089 -0.00076 47 17 H 1S -0.00224 -0.00024 0.01474 0.00434 0.00142 48 18 H 1S -0.00034 0.00446 0.00014 0.00154 -0.00042 49 19 C 1S -0.00061 -0.00109 -0.00133 0.00085 -0.00147 50 1PX -0.00001 -0.00301 -0.00138 -0.00151 0.00233 51 1PY 0.00011 -0.00017 -0.00068 -0.00016 -0.00090 52 1PZ 0.00004 -0.00590 0.00034 -0.00075 -0.00090 53 20 H 1S 0.00386 0.01730 0.01477 0.00141 0.00424 54 21 H 1S -0.00042 0.00018 0.00013 -0.00043 0.00154 55 22 H 1S -0.00016 0.00182 -0.00004 0.00008 0.00417 56 23 H 1S -0.00054 0.00034 -0.00004 0.00412 0.00008 16 17 18 19 20 16 7 H 1S 0.86800 17 8 O 1S 0.00183 1.85922 18 1PX 0.05775 -0.06308 1.57507 19 1PY 0.04177 0.25480 -0.03508 1.38828 20 1PZ 0.05949 0.06936 0.33173 0.02102 1.58040 21 9 O 1S 0.00183 0.02485 -0.03910 0.00395 0.03648 22 1PX 0.05781 -0.03910 0.02073 0.02392 0.04642 23 1PY -0.04190 -0.00413 -0.02426 0.16240 0.02242 24 1PZ 0.05934 0.03646 0.04637 -0.02183 0.01675 25 10 C 1S 0.00026 -0.00006 0.00032 0.00006 0.00006 26 1PX -0.00003 0.00011 -0.00264 -0.00015 -0.00188 27 1PY -0.00005 0.00011 -0.00005 -0.00022 -0.00056 28 1PZ 0.00022 0.00013 -0.00172 -0.00012 -0.00123 29 11 C 1S -0.00020 -0.00032 0.00005 0.00037 0.00032 30 1PX -0.00007 0.00076 -0.00009 -0.00079 0.00007 31 1PY -0.00008 -0.00010 -0.00010 -0.00003 -0.00053 32 1PZ -0.00046 0.00013 -0.00065 -0.00023 -0.00032 33 12 C 1S -0.00020 0.00025 -0.00079 -0.00070 -0.00078 34 1PX -0.00008 -0.00053 0.00276 0.00153 0.00409 35 1PY 0.00008 -0.00026 -0.00032 0.00004 -0.00012 36 1PZ -0.00047 -0.00027 0.00147 0.00092 0.00313 37 13 C 1S 0.00026 0.00013 0.00001 -0.00029 -0.00090 38 1PX -0.00003 -0.00171 -0.00114 0.00230 0.00070 39 1PY 0.00006 -0.00013 -0.00043 0.00003 -0.00033 40 1PZ 0.00023 -0.00143 -0.00144 0.00192 -0.00024 41 14 H 1S -0.00010 -0.00009 -0.00033 0.00013 -0.00015 42 15 H 1S -0.00010 0.00013 0.00001 -0.00019 0.00009 43 16 C 1S 0.00154 0.00025 0.00044 0.00062 0.00198 44 1PX -0.00269 -0.00036 0.00032 -0.00094 -0.00302 45 1PY -0.00052 0.00030 0.00030 -0.00083 -0.00104 46 1PZ -0.00039 -0.00017 -0.00066 -0.00006 -0.00114 47 17 H 1S 0.00152 0.00066 0.00191 -0.00103 0.00136 48 18 H 1S -0.00030 -0.00053 -0.00149 0.00024 -0.00181 49 19 C 1S 0.00156 -0.00392 -0.01049 0.00294 -0.00746 50 1PX -0.00272 0.00751 0.01565 -0.00729 0.00994 51 1PY 0.00053 -0.00212 -0.00533 0.00222 -0.00344 52 1PZ -0.00037 0.00114 0.00176 -0.00134 0.00096 53 20 H 1S 0.00149 0.00228 0.01720 0.00460 0.01753 54 21 H 1S -0.00031 0.00092 0.00194 -0.00182 0.00023 55 22 H 1S -0.00002 0.00013 0.00035 -0.00014 0.00020 56 23 H 1S -0.00002 0.00005 0.00000 0.00000 0.00014 21 22 23 24 25 21 9 O 1S 1.85923 22 1PX -0.06273 1.57504 23 1PY -0.25512 0.03416 1.38853 24 1PZ 0.06845 0.33189 -0.02125 1.58021 25 10 C 1S 0.00013 0.00000 0.00029 -0.00090 1.10221 26 1PX -0.00172 -0.00121 -0.00232 0.00064 0.03439 27 1PY 0.00013 0.00043 0.00003 0.00034 -0.02595 28 1PZ -0.00145 -0.00150 -0.00194 -0.00029 -0.05217 29 11 C 1S 0.00026 -0.00078 0.00071 -0.00077 0.32199 30 1PX -0.00053 0.00280 -0.00155 0.00411 0.24575 31 1PY 0.00025 0.00032 0.00005 0.00013 0.27511 32 1PZ -0.00026 0.00151 -0.00092 0.00315 -0.34582 33 12 C 1S -0.00032 0.00005 -0.00038 0.00032 0.00180 34 1PX 0.00076 -0.00007 0.00080 0.00010 -0.00018 35 1PY 0.00010 0.00011 -0.00003 0.00054 0.01009 36 1PZ 0.00013 -0.00064 0.00023 -0.00029 0.00168 37 13 C 1S -0.00006 0.00032 -0.00006 0.00006 0.26244 38 1PX 0.00012 -0.00266 0.00016 -0.00192 -0.00702 39 1PY -0.00011 0.00005 -0.00022 0.00056 -0.47379 40 1PZ 0.00013 -0.00173 0.00013 -0.00125 0.00849 41 14 H 1S 0.00013 0.00001 0.00018 0.00010 0.57137 42 15 H 1S -0.00009 -0.00033 -0.00013 -0.00015 -0.01824 43 16 C 1S -0.00398 -0.01065 -0.00296 -0.00757 0.00145 44 1PX 0.00762 0.01591 0.00736 0.01011 -0.00554 45 1PY 0.00214 0.00540 0.00223 0.00350 -0.00229 46 1PZ 0.00120 0.00191 0.00140 0.00106 0.00801 47 17 H 1S 0.00233 0.01752 -0.00470 0.01778 0.02158 48 18 H 1S 0.00092 0.00193 0.00183 0.00022 0.02361 49 19 C 1S 0.00026 0.00044 -0.00061 0.00195 -0.02556 50 1PX -0.00036 0.00032 0.00092 -0.00297 -0.01389 51 1PY -0.00030 -0.00030 -0.00084 0.00103 0.01196 52 1PZ -0.00017 -0.00067 0.00004 -0.00111 0.01833 53 20 H 1S 0.00067 0.00192 0.00103 0.00137 0.00521 54 21 H 1S -0.00055 -0.00152 -0.00025 -0.00183 0.00507 55 22 H 1S 0.00004 0.00000 0.00000 0.00015 0.04850 56 23 H 1S 0.00013 0.00034 0.00014 0.00020 -0.01933 26 27 28 29 30 26 1PX 1.03955 27 1PY -0.01849 0.99302 28 1PZ -0.00140 0.02471 1.04290 29 11 C 1S -0.26009 -0.25138 0.36187 1.11333 30 1PX 0.48112 -0.18598 0.64515 -0.00627 0.97924 31 1PY -0.18622 -0.07191 0.27289 -0.06019 0.00293 32 1PZ 0.64532 0.26709 0.05914 0.00928 0.00306 33 12 C 1S 0.00391 -0.00388 -0.00517 -0.02627 0.00625 34 1PX -0.00349 -0.00890 -0.01043 0.00625 -0.18266 35 1PY 0.00552 0.01637 -0.00875 0.01838 -0.00289 36 1PZ -0.01083 0.01696 0.00331 -0.00905 -0.10901 37 13 C 1S -0.00923 0.47374 0.00963 0.00180 -0.00011 38 1PX 0.20575 -0.00111 0.08893 0.00394 -0.00347 39 1PY 0.00502 -0.67790 -0.00238 0.00391 0.00887 40 1PZ 0.08885 0.00082 0.14777 -0.00512 -0.01060 41 14 H 1S 0.42291 -0.36130 -0.57337 -0.01913 -0.00440 42 15 H 1S 0.00197 -0.02287 -0.00057 0.03725 0.02613 43 16 C 1S 0.00763 -0.00411 -0.00868 0.23144 -0.22450 44 1PX -0.03891 0.00764 -0.05095 0.27030 -0.10100 45 1PY -0.01046 0.00748 0.01266 -0.18058 0.16317 46 1PZ -0.04951 -0.01109 -0.00629 -0.36127 0.34464 47 17 H 1S 0.06421 -0.01645 0.07775 -0.00153 -0.03611 48 18 H 1S -0.09222 -0.01835 -0.03417 -0.00270 0.03134 49 19 C 1S 0.00759 -0.01325 -0.01226 0.00313 -0.00109 50 1PX -0.00288 -0.01763 -0.00430 -0.00458 0.02030 51 1PY -0.00900 -0.01848 0.01630 0.00351 -0.01104 52 1PZ -0.00431 0.02299 -0.00028 0.00559 0.00612 53 20 H 1S -0.00252 0.00218 0.00023 0.02171 -0.03822 54 21 H 1S 0.00101 0.00159 0.00285 0.02160 0.00232 55 22 H 1S -0.00226 0.07789 0.00157 0.01059 -0.00187 56 23 H 1S 0.01218 0.00716 -0.01518 0.56925 0.00000 31 32 33 34 35 31 1PY 1.05120 32 1PZ -0.00315 0.97685 33 12 C 1S -0.01833 -0.00915 1.11333 34 1PX 0.00236 -0.10978 -0.00656 0.97920 35 1PY 0.01091 0.00837 0.06014 -0.00323 1.05116 36 1PZ -0.00850 -0.11088 0.00942 0.00305 0.00337 37 13 C 1S -0.01010 0.00167 0.32199 0.24648 -0.27313 38 1PX -0.00562 -0.01062 -0.26077 0.48149 0.18681 39 1PY 0.01641 -0.01697 0.24930 0.18658 -0.06888 40 1PZ 0.00870 0.00327 0.36282 0.64617 -0.27047 41 14 H 1S -0.01445 0.01054 0.03725 0.02592 -0.02649 42 15 H 1S 0.02670 -0.03797 -0.01913 -0.00442 0.01440 43 16 C 1S 0.21244 0.30416 0.00313 -0.00117 0.00733 44 1PX 0.20088 0.34907 -0.00447 0.02016 -0.00440 45 1PY -0.05107 -0.21784 -0.00354 0.01080 0.02007 46 1PZ -0.26713 -0.31100 0.00566 0.00629 0.00604 47 17 H 1S -0.00379 -0.02251 0.02140 -0.03797 -0.01558 48 18 H 1S -0.00354 0.02547 0.02191 0.00218 -0.01654 49 19 C 1S -0.00733 0.00091 0.23143 -0.22284 -0.21421 50 1PX 0.00446 0.00566 0.26842 -0.09767 -0.20110 51 1PY 0.02002 0.01314 0.18269 -0.16399 -0.05393 52 1PZ -0.00596 0.01564 -0.36161 0.34277 0.27000 53 20 H 1S 0.01561 0.00912 -0.00160 -0.03604 0.00372 54 21 H 1S 0.01623 0.03821 -0.00263 0.03150 0.00358 55 22 H 1S 0.00482 0.00324 0.56925 -0.00366 0.80075 56 23 H 1S -0.80080 0.01305 0.01059 -0.00191 -0.00484 36 37 38 39 40 36 1PZ 0.97694 37 13 C 1S -0.34686 1.10221 38 1PX 0.64632 0.03423 1.03931 39 1PY -0.26469 0.02622 0.01869 0.99333 40 1PZ 0.05573 -0.05213 -0.00121 -0.02485 1.04284 41 14 H 1S -0.03828 -0.01824 0.00196 0.02288 -0.00046 42 15 H 1S 0.01061 0.57137 0.42031 0.36464 -0.57317 43 16 C 1S 0.00089 -0.02557 0.00781 0.01332 -0.01203 44 1PX 0.00562 -0.01399 -0.00293 0.01776 -0.00427 45 1PY -0.01327 -0.01207 0.00960 -0.01827 -0.01599 46 1PZ 0.01575 0.01819 -0.00416 -0.02301 -0.00046 47 17 H 1S 0.00880 0.00518 -0.00260 -0.00219 0.00013 48 18 H 1S 0.03843 0.00511 0.00089 -0.00160 0.00278 49 19 C 1S 0.30411 0.00146 0.00750 0.00417 -0.00875 50 1PX 0.34676 -0.00559 -0.03907 -0.00774 -0.05086 51 1PY 0.22021 0.00225 0.01050 0.00750 -0.01276 52 1PZ -0.31151 0.00800 -0.04943 0.01089 -0.00610 53 20 H 1S -0.02234 0.02177 0.06382 0.01670 0.07764 54 21 H 1S 0.02551 0.02342 -0.09256 0.01788 -0.03439 55 22 H 1S 0.01504 -0.01933 0.01219 -0.00707 -0.01521 56 23 H 1S 0.00319 0.04850 -0.00184 -0.07791 0.00142 41 42 43 44 45 41 14 H 1S 0.85981 42 15 H 1S -0.01195 0.85982 43 16 C 1S 0.04473 0.00945 1.08316 44 1PX 0.04710 0.00358 -0.02979 1.10969 45 1PY -0.03001 0.00326 -0.01986 0.02081 0.99750 46 1PZ -0.06319 -0.00470 0.03436 0.05206 -0.02522 47 17 H 1S -0.00498 0.00552 0.50219 -0.79588 -0.25523 48 18 H 1S -0.00614 0.00588 0.50458 0.30058 -0.26221 49 19 C 1S 0.00945 0.04473 0.20177 0.02119 0.44161 50 1PX 0.00356 0.04678 0.02102 0.06999 0.02105 51 1PY -0.00323 0.03038 -0.44145 -0.02133 -0.74277 52 1PZ -0.00473 -0.06326 -0.02818 -0.01318 -0.02895 53 20 H 1S 0.00554 -0.00504 -0.00619 0.00448 -0.00513 54 21 H 1S 0.00586 -0.00608 -0.00590 -0.01095 -0.00649 55 22 H 1S -0.01310 -0.01570 0.03330 0.00171 0.06593 56 23 H 1S -0.01570 -0.01310 -0.02260 -0.01726 0.00656 46 47 48 49 50 46 1PZ 1.07076 47 17 H 1S -0.08620 0.85128 48 18 H 1S 0.74135 0.02333 0.86251 49 19 C 1S -0.02547 -0.00608 -0.00602 1.08314 50 1PX -0.01316 0.00462 -0.01093 -0.02959 1.11001 51 1PY 0.02389 0.00506 0.00651 0.01964 -0.02096 52 1PZ 0.07762 0.00972 -0.00110 0.03462 0.05172 53 20 H 1S 0.00975 -0.02756 0.04029 0.50231 -0.79629 54 21 H 1S -0.00131 0.04076 -0.02732 0.50450 0.30481 55 22 H 1S -0.00186 -0.00599 -0.00640 -0.02260 -0.01708 56 23 H 1S 0.02343 -0.00080 -0.00180 0.03329 0.00172 51 52 53 54 55 51 1PY 0.99721 52 1PZ 0.02492 1.07057 53 20 H 1S 0.25598 -0.08022 0.85151 54 21 H 1S 0.25764 0.74123 0.02328 0.86244 55 22 H 1S -0.00669 0.02352 -0.00103 -0.00158 0.86734 56 23 H 1S -0.06591 -0.00225 -0.00611 -0.00629 0.01215 56 56 23 H 1S 0.86735 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12868 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 0.69330 4 1PZ 0.00000 0.00000 0.00000 0.99471 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12153 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95711 7 1PY 0.00000 0.98028 8 1PZ 0.00000 0.00000 0.95894 9 3 C 1S 0.00000 0.00000 0.00000 1.12152 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95685 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98105 12 1PZ 0.00000 0.95828 13 4 H 1S 0.00000 0.00000 0.87099 14 5 H 1S 0.00000 0.00000 0.00000 0.80843 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.80845 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86800 17 8 O 1S 0.00000 1.85922 18 1PX 0.00000 0.00000 1.57507 19 1PY 0.00000 0.00000 0.00000 1.38828 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.58040 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 O 1S 1.85923 22 1PX 0.00000 1.57504 23 1PY 0.00000 0.00000 1.38853 24 1PZ 0.00000 0.00000 0.00000 1.58021 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.10221 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.03955 27 1PY 0.00000 0.99302 28 1PZ 0.00000 0.00000 1.04290 29 11 C 1S 0.00000 0.00000 0.00000 1.11333 30 1PX 0.00000 0.00000 0.00000 0.00000 0.97924 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.05120 32 1PZ 0.00000 0.97685 33 12 C 1S 0.00000 0.00000 1.11333 34 1PX 0.00000 0.00000 0.00000 0.97920 35 1PY 0.00000 0.00000 0.00000 0.00000 1.05116 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.97694 37 13 C 1S 0.00000 1.10221 38 1PX 0.00000 0.00000 1.03931 39 1PY 0.00000 0.00000 0.00000 0.99333 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.04284 41 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 H 1S 0.85981 42 15 H 1S 0.00000 0.85982 43 16 C 1S 0.00000 0.00000 1.08316 44 1PX 0.00000 0.00000 0.00000 1.10969 45 1PY 0.00000 0.00000 0.00000 0.00000 0.99750 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.07076 47 17 H 1S 0.00000 0.85128 48 18 H 1S 0.00000 0.00000 0.86251 49 19 C 1S 0.00000 0.00000 0.00000 1.08314 50 1PX 0.00000 0.00000 0.00000 0.00000 1.11001 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.99721 52 1PZ 0.00000 1.07057 53 20 H 1S 0.00000 0.00000 0.85151 54 21 H 1S 0.00000 0.00000 0.00000 0.86244 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.86734 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86735 Gross orbital populations: 1 1 1 C 1S 1.12868 2 1PX 0.98516 3 1PY 0.69330 4 1PZ 0.99471 5 2 C 1S 1.12153 6 1PX 0.95711 7 1PY 0.98028 8 1PZ 0.95894 9 3 C 1S 1.12152 10 1PX 0.95685 11 1PY 0.98105 12 1PZ 0.95828 13 4 H 1S 0.87099 14 5 H 1S 0.80843 15 6 H 1S 0.80845 16 7 H 1S 0.86800 17 8 O 1S 1.85922 18 1PX 1.57507 19 1PY 1.38828 20 1PZ 1.58040 21 9 O 1S 1.85923 22 1PX 1.57504 23 1PY 1.38853 24 1PZ 1.58021 25 10 C 1S 1.10221 26 1PX 1.03955 27 1PY 0.99302 28 1PZ 1.04290 29 11 C 1S 1.11333 30 1PX 0.97924 31 1PY 1.05120 32 1PZ 0.97685 33 12 C 1S 1.11333 34 1PX 0.97920 35 1PY 1.05116 36 1PZ 0.97694 37 13 C 1S 1.10221 38 1PX 1.03931 39 1PY 0.99333 40 1PZ 1.04284 41 14 H 1S 0.85981 42 15 H 1S 0.85982 43 16 C 1S 1.08316 44 1PX 1.10969 45 1PY 0.99750 46 1PZ 1.07076 47 17 H 1S 0.85128 48 18 H 1S 0.86251 49 19 C 1S 1.08314 50 1PX 1.11001 51 1PY 0.99721 52 1PZ 1.07057 53 20 H 1S 0.85151 54 21 H 1S 0.86244 55 22 H 1S 0.86734 56 23 H 1S 0.86735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801858 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.017859 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.017697 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.808431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808452 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868004 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.402968 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.403019 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.177678 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.120616 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120634 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.177689 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859811 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859821 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261107 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851283 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862508 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.260928 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851507 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862445 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867345 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867352 Mulliken charges: 1 1 C 0.198142 2 C -0.017859 3 C -0.017697 4 H 0.129013 5 H 0.191569 6 H 0.191548 7 H 0.131996 8 O -0.402968 9 O -0.403019 10 C -0.177678 11 C -0.120616 12 C -0.120634 13 C -0.177689 14 H 0.140189 15 H 0.140179 16 C -0.261107 17 H 0.148717 18 H 0.137492 19 C -0.260928 20 H 0.148493 21 H 0.137555 22 H 0.132655 23 H 0.132648 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.459151 2 C 0.173710 3 C 0.173851 8 O -0.402968 9 O -0.403019 10 C -0.037489 11 C 0.012031 12 C 0.012021 13 C -0.037510 16 C 0.025102 19 C 0.025120 APT charges: 1 1 C 0.198142 2 C -0.017859 3 C -0.017697 4 H 0.129013 5 H 0.191569 6 H 0.191548 7 H 0.131996 8 O -0.402968 9 O -0.403019 10 C -0.177678 11 C -0.120616 12 C -0.120634 13 C -0.177689 14 H 0.140189 15 H 0.140179 16 C -0.261107 17 H 0.148717 18 H 0.137492 19 C -0.260928 20 H 0.148493 21 H 0.137555 22 H 0.132655 23 H 0.132648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.459151 2 C 0.173710 3 C 0.173851 8 O -0.402968 9 O -0.403019 10 C -0.037489 11 C 0.012031 12 C 0.012021 13 C -0.037510 16 C 0.025102 19 C 0.025120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2787 Y= -0.0008 Z= 0.3675 Tot= 0.4612 N-N= 3.617871405808D+02 E-N=-6.474824228907D+02 KE=-3.714472019861D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181810 -1.009053 2 O -1.071364 -0.858949 3 O -1.071136 -1.113666 4 O -0.979094 -0.925786 5 O -0.952699 -0.998355 6 O -0.949683 -0.984773 7 O -0.886481 -0.795768 8 O -0.813322 -0.718472 9 O -0.797136 -0.824490 10 O -0.760617 -0.785300 11 O -0.659851 -0.595854 12 O -0.639945 -0.585716 13 O -0.630511 -0.636382 14 O -0.588087 -0.652103 15 O -0.583026 -0.459980 16 O -0.577081 -0.509531 17 O -0.567026 -0.600580 18 O -0.534150 -0.496594 19 O -0.511674 -0.531434 20 O -0.507444 -0.438661 21 O -0.495154 -0.324222 22 O -0.483287 -0.508371 23 O -0.470433 -0.379399 24 O -0.466817 -0.436549 25 O -0.451551 -0.428858 26 O -0.427179 -0.445186 27 O -0.416831 -0.443096 28 O -0.414498 -0.447731 29 O -0.322169 -0.375037 30 O -0.322065 -0.262464 31 V 0.021108 -0.299153 32 V 0.029792 -0.254009 33 V 0.048934 -0.179868 34 V 0.070660 -0.142409 35 V 0.079814 -0.258059 36 V 0.099430 -0.125475 37 V 0.148259 -0.216101 38 V 0.151852 -0.098805 39 V 0.154064 -0.223900 40 V 0.168930 -0.200637 41 V 0.171699 -0.217101 42 V 0.172950 -0.268137 43 V 0.179981 -0.240940 44 V 0.182762 -0.195034 45 V 0.200152 -0.274936 46 V 0.204475 -0.224117 47 V 0.206036 -0.250963 48 V 0.210518 -0.214738 49 V 0.216808 -0.251408 50 V 0.220903 -0.256697 51 V 0.222264 -0.250879 52 V 0.229731 -0.263691 53 V 0.232583 -0.243018 54 V 0.238070 -0.260326 55 V 0.240838 -0.189515 56 V 0.242254 -0.228702 Total kinetic energy from orbitals=-3.714472019861D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.009 0.003 77.619 -24.843 0.016 50.927 This type of calculation cannot be archived. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:14:11 2018.