Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10348. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduc t.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30453 0.20463 0.12273 C -1.25673 0.8672 -1.26663 C -1.18632 -1.74643 -1.28044 C -1.31012 -1.09675 0.11031 H -0.86125 0.74426 0.95582 H -1.1179 1.94614 -1.31523 H -1.04747 -2.82537 -1.32903 H -0.86682 -1.63636 0.9434 C -2.56942 0.33625 -2.17412 H -2.36949 0.72917 -3.18007 H -3.57446 0.6973 -1.91581 C -2.56942 -1.22141 -2.17409 H -2.36953 -1.61436 -3.18004 H -3.57446 -1.58244 -1.91574 C 0.14714 0.31514 -0.99001 C 0.24412 -1.2773 -1.1348 C 0.95889 -0.17362 -3.11392 H 0.46364 0.91086 -0.1448 H 0.71371 -1.97153 -0.45145 H 2.02618 -0.01716 -3.35139 H 0.35256 -0.1315 -4.02304 O 0.51626 0.82023 -2.20057 O 0.78384 -1.43448 -2.48348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.3014 estimate D2E/DX2 ! ! R3 R(1,5) 1.0871 estimate D2E/DX2 ! ! R4 R(2,6) 1.0889 estimate D2E/DX2 ! ! R5 R(2,9) 1.6818 estimate D2E/DX2 ! ! R6 R(2,15) 1.5337 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,7) 1.0889 estimate D2E/DX2 ! ! R9 R(3,12) 1.7284 estimate D2E/DX2 ! ! R10 R(3,16) 1.5124 estimate D2E/DX2 ! ! R11 R(4,8) 1.0871 estimate D2E/DX2 ! ! R12 R(9,10) 1.0983 estimate D2E/DX2 ! ! R13 R(9,11) 1.0987 estimate D2E/DX2 ! ! R14 R(9,12) 1.5577 estimate D2E/DX2 ! ! R15 R(12,13) 1.0983 estimate D2E/DX2 ! ! R16 R(12,14) 1.0987 estimate D2E/DX2 ! ! R17 R(15,16) 1.6019 estimate D2E/DX2 ! ! R18 R(15,18) 1.0814 estimate D2E/DX2 ! ! R19 R(15,22) 1.3627 estimate D2E/DX2 ! ! R20 R(16,19) 1.0814 estimate D2E/DX2 ! ! R21 R(16,23) 1.4611 estimate D2E/DX2 ! ! R22 R(17,20) 1.1045 estimate D2E/DX2 ! ! R23 R(17,21) 1.0936 estimate D2E/DX2 ! ! R24 R(17,22) 1.4205 estimate D2E/DX2 ! ! R25 R(17,23) 1.4205 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.9443 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.7206 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.3609 estimate D2E/DX2 ! ! A4 A(1,2,6) 118.0677 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.0719 estimate D2E/DX2 ! ! A6 A(1,2,15) 73.1911 estimate D2E/DX2 ! ! A7 A(6,2,9) 112.8445 estimate D2E/DX2 ! ! A8 A(6,2,15) 104.3593 estimate D2E/DX2 ! ! A9 A(9,2,15) 134.2776 estimate D2E/DX2 ! ! A10 A(4,3,7) 117.9401 estimate D2E/DX2 ! ! A11 A(4,3,12) 105.93 estimate D2E/DX2 ! ! A12 A(4,3,16) 81.8484 estimate D2E/DX2 ! ! A13 A(7,3,12) 112.3308 estimate D2E/DX2 ! ! A14 A(7,3,16) 101.0133 estimate D2E/DX2 ! ! A15 A(12,3,16) 135.4324 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.4753 estimate D2E/DX2 ! ! A17 A(1,4,8) 119.1635 estimate D2E/DX2 ! ! A18 A(3,4,8) 116.7367 estimate D2E/DX2 ! ! A19 A(2,9,10) 103.8391 estimate D2E/DX2 ! ! A20 A(2,9,11) 118.9052 estimate D2E/DX2 ! ! A21 A(2,9,12) 108.4023 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.3239 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9629 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.184 estimate D2E/DX2 ! ! A25 A(3,12,9) 107.6843 estimate D2E/DX2 ! ! A26 A(3,12,13) 102.6648 estimate D2E/DX2 ! ! A27 A(3,12,14) 120.7045 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9628 estimate D2E/DX2 ! ! A29 A(9,12,14) 109.184 estimate D2E/DX2 ! ! A30 A(13,12,14) 105.3239 estimate D2E/DX2 ! ! A31 A(2,15,16) 113.3868 estimate D2E/DX2 ! ! A32 A(2,15,18) 102.1563 estimate D2E/DX2 ! ! A33 A(2,15,22) 87.3805 estimate D2E/DX2 ! ! A34 A(16,15,18) 126.9084 estimate D2E/DX2 ! ! A35 A(16,15,22) 105.77 estimate D2E/DX2 ! ! A36 A(18,15,22) 114.2595 estimate D2E/DX2 ! ! A37 A(3,16,15) 105.0574 estimate D2E/DX2 ! ! A38 A(3,16,19) 105.808 estimate D2E/DX2 ! ! A39 A(3,16,23) 103.1265 estimate D2E/DX2 ! ! A40 A(15,16,19) 127.3972 estimate D2E/DX2 ! ! A41 A(15,16,23) 102.2823 estimate D2E/DX2 ! ! A42 A(19,16,23) 110.7208 estimate D2E/DX2 ! ! A43 A(20,17,21) 110.5834 estimate D2E/DX2 ! ! A44 A(20,17,22) 109.8905 estimate D2E/DX2 ! ! A45 A(20,17,23) 109.8905 estimate D2E/DX2 ! ! A46 A(21,17,22) 109.5611 estimate D2E/DX2 ! ! A47 A(21,17,23) 109.561 estimate D2E/DX2 ! ! A48 A(22,17,23) 107.2924 estimate D2E/DX2 ! ! A49 A(15,22,17) 113.3454 estimate D2E/DX2 ! ! A50 A(16,23,17) 111.0809 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -172.0895 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 57.3778 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -74.4743 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -21.1475 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -151.6802 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 76.4677 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 3.379 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 150.1584 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -146.7344 estimate D2E/DX2 ! ! D10 D(5,1,4,8) 0.045 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -171.5539 estimate D2E/DX2 ! ! D12 D(1,2,9,11) 71.8993 estimate D2E/DX2 ! ! D13 D(1,2,9,12) -53.5017 estimate D2E/DX2 ! ! D14 D(6,2,9,10) 55.1426 estimate D2E/DX2 ! ! D15 D(6,2,9,11) -61.4041 estimate D2E/DX2 ! ! D16 D(6,2,9,12) 173.1949 estimate D2E/DX2 ! ! D17 D(15,2,9,10) -86.7312 estimate D2E/DX2 ! ! D18 D(15,2,9,11) 156.722 estimate D2E/DX2 ! ! D19 D(15,2,9,12) 31.321 estimate D2E/DX2 ! ! D20 D(1,2,15,16) 74.8603 estimate D2E/DX2 ! ! D21 D(1,2,15,18) -64.8207 estimate D2E/DX2 ! ! D22 D(1,2,15,22) -179.0808 estimate D2E/DX2 ! ! D23 D(6,2,15,16) -169.6702 estimate D2E/DX2 ! ! D24 D(6,2,15,18) 50.6488 estimate D2E/DX2 ! ! D25 D(6,2,15,22) -63.6113 estimate D2E/DX2 ! ! D26 D(9,2,15,16) -25.6369 estimate D2E/DX2 ! ! D27 D(9,2,15,18) -165.318 estimate D2E/DX2 ! ! D28 D(9,2,15,22) 80.422 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 171.6683 estimate D2E/DX2 ! ! D30 D(7,3,4,8) 24.0588 estimate D2E/DX2 ! ! D31 D(12,3,4,1) -61.5591 estimate D2E/DX2 ! ! D32 D(12,3,4,8) 150.8314 estimate D2E/DX2 ! ! D33 D(16,3,4,1) 73.477 estimate D2E/DX2 ! ! D34 D(16,3,4,8) -74.1325 estimate D2E/DX2 ! ! D35 D(4,3,12,9) 56.5323 estimate D2E/DX2 ! ! D36 D(4,3,12,13) 173.695 estimate D2E/DX2 ! ! D37 D(4,3,12,14) -69.659 estimate D2E/DX2 ! ! D38 D(7,3,12,9) -173.3766 estimate D2E/DX2 ! ! D39 D(7,3,12,13) -56.2139 estimate D2E/DX2 ! ! D40 D(7,3,12,14) 60.4321 estimate D2E/DX2 ! ! D41 D(16,3,12,9) -38.0356 estimate D2E/DX2 ! ! D42 D(16,3,12,13) 79.1271 estimate D2E/DX2 ! ! D43 D(16,3,12,14) -164.2268 estimate D2E/DX2 ! ! D44 D(4,3,16,15) -60.6162 estimate D2E/DX2 ! ! D45 D(4,3,16,19) 76.255 estimate D2E/DX2 ! ! D46 D(4,3,16,23) -167.4106 estimate D2E/DX2 ! ! D47 D(7,3,16,15) -177.6384 estimate D2E/DX2 ! ! D48 D(7,3,16,19) -40.7671 estimate D2E/DX2 ! ! D49 D(7,3,16,23) 75.5673 estimate D2E/DX2 ! ! D50 D(12,3,16,15) 43.8427 estimate D2E/DX2 ! ! D51 D(12,3,16,19) -179.2861 estimate D2E/DX2 ! ! D52 D(12,3,16,23) -62.9517 estimate D2E/DX2 ! ! D53 D(2,9,12,3) -1.7903 estimate D2E/DX2 ! ! D54 D(2,9,12,13) -113.4187 estimate D2E/DX2 ! ! D55 D(2,9,12,14) 130.9268 estimate D2E/DX2 ! ! D56 D(10,9,12,3) 111.6266 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0018 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -115.6562 estimate D2E/DX2 ! ! D59 D(11,9,12,3) -132.7189 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 115.6527 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0017 estimate D2E/DX2 ! ! D62 D(2,15,16,3) -9.3417 estimate D2E/DX2 ! ! D63 D(2,15,16,19) -133.4498 estimate D2E/DX2 ! ! D64 D(2,15,16,23) 98.0711 estimate D2E/DX2 ! ! D65 D(18,15,16,3) 118.3731 estimate D2E/DX2 ! ! D66 D(18,15,16,19) -5.735 estimate D2E/DX2 ! ! D67 D(18,15,16,23) -134.2141 estimate D2E/DX2 ! ! D68 D(22,15,16,3) -103.378 estimate D2E/DX2 ! ! D69 D(22,15,16,19) 132.514 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 4.0348 estimate D2E/DX2 ! ! D71 D(2,15,22,17) -118.6117 estimate D2E/DX2 ! ! D72 D(16,15,22,17) -5.0353 estimate D2E/DX2 ! ! D73 D(18,15,22,17) 139.2309 estimate D2E/DX2 ! ! D74 D(3,16,23,17) 107.1168 estimate D2E/DX2 ! ! D75 D(15,16,23,17) -1.7746 estimate D2E/DX2 ! ! D76 D(19,16,23,17) -140.0977 estimate D2E/DX2 ! ! D77 D(20,17,22,15) -115.4078 estimate D2E/DX2 ! ! D78 D(21,17,22,15) 122.9017 estimate D2E/DX2 ! ! D79 D(23,17,22,15) 4.0361 estimate D2E/DX2 ! ! D80 D(20,17,23,16) 118.433 estimate D2E/DX2 ! ! D81 D(21,17,23,16) -119.8765 estimate D2E/DX2 ! ! D82 D(22,17,23,16) -1.011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304532 0.204629 0.122731 2 6 0 -1.256734 0.867195 -1.266630 3 6 0 -1.186320 -1.746428 -1.280441 4 6 0 -1.310116 -1.096746 0.110310 5 1 0 -0.861249 0.744262 0.955816 6 1 0 -1.117898 1.946139 -1.315227 7 1 0 -1.047469 -2.825371 -1.329028 8 1 0 -0.866821 -1.636364 0.943398 9 6 0 -2.569416 0.336253 -2.174119 10 1 0 -2.369493 0.729174 -3.180074 11 1 0 -3.574457 0.697305 -1.915811 12 6 0 -2.569423 -1.221407 -2.174094 13 1 0 -2.369534 -1.614361 -3.180044 14 1 0 -3.574459 -1.582442 -1.915744 15 6 0 0.147143 0.315135 -0.990006 16 6 0 0.244125 -1.277297 -1.134798 17 6 0 0.958893 -0.173618 -3.113923 18 1 0 0.463639 0.910860 -0.144800 19 1 0 0.713706 -1.971529 -0.451450 20 1 0 2.026184 -0.017162 -3.351391 21 1 0 0.352565 -0.131504 -4.023037 22 8 0 0.516264 0.820235 -2.200569 23 8 0 0.783840 -1.434482 -2.483477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.406136 2.614608 0.000000 4 C 1.301447 2.399141 1.540000 0.000000 5 H 1.087076 2.260704 3.363042 2.075012 0.000000 6 H 2.266144 1.088925 3.693365 3.365747 2.582249 7 H 3.369657 3.699017 1.088925 2.264690 4.242343 8 H 2.062606 3.362151 2.249367 1.087076 2.380666 9 C 2.625409 1.681835 2.655028 2.976229 3.588983 10 H 3.509673 2.217781 3.337230 3.909333 4.402342 11 H 3.090459 2.412911 3.475445 3.528601 3.950942 12 C 2.984784 2.628479 1.728362 2.611493 4.071615 13 H 3.918070 3.325297 2.241858 3.495242 4.994333 14 H 3.535756 3.434228 2.476632 3.077018 4.584857 15 C 1.832418 1.533676 2.472351 2.308183 2.233210 16 C 2.485120 2.620840 1.512438 1.999639 3.111144 17 C 3.967630 3.066722 3.230684 4.049227 4.551724 18 H 1.922697 2.054286 3.327645 2.691054 1.730444 19 H 3.023017 3.550423 2.085185 2.275230 3.440407 20 H 4.817923 3.988216 4.195161 4.927451 5.241094 21 H 4.477314 3.344402 3.535248 4.558591 5.198969 22 O 3.015292 2.004487 3.214527 3.514347 3.444717 23 O 3.720256 3.307926 2.329407 3.350589 4.391125 6 7 8 9 10 6 H 0.000000 7 H 4.772050 0.000000 8 H 4.242494 2.571049 0.000000 9 C 2.331595 3.609205 4.063122 0.000000 10 H 2.554437 4.220060 4.985661 1.098318 0.000000 11 H 2.820456 4.374840 4.577377 1.098722 1.746801 12 C 3.588583 2.367103 3.576282 1.557660 2.203800 13 H 4.209667 2.576947 4.388781 2.203800 2.343535 14 H 4.341221 2.876592 3.938134 2.181344 2.897247 15 C 2.089562 3.377101 2.928229 2.963488 3.361738 16 C 3.504026 2.025456 2.383700 3.405839 3.878153 17 C 3.470120 3.774007 4.683450 3.686754 3.449284 18 H 2.223277 4.200627 3.072889 3.694284 4.156024 19 H 4.410103 2.144977 2.134479 4.367188 4.923951 20 H 4.229157 4.628534 5.425542 4.757143 4.461877 21 H 3.716328 4.058903 5.330758 3.489307 2.976735 22 O 2.173011 4.061438 4.222834 3.123516 3.048821 23 O 4.050927 2.573134 3.809056 3.804672 3.887179 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897227 1.098319 0.000000 14 H 2.279747 1.098721 1.746802 0.000000 15 C 3.854020 3.338077 3.853944 4.278798 0.000000 16 C 4.369278 2.999884 3.335843 3.909548 1.601939 17 C 4.769196 3.798703 3.627469 4.896089 2.325691 18 H 4.414556 4.226590 4.859662 5.065474 1.081403 19 H 5.258837 3.782739 4.132694 4.547955 2.416582 20 H 5.825679 4.894470 4.680036 5.989857 3.036009 21 H 4.533081 3.625533 3.212370 4.686941 3.072614 22 O 4.102462 3.700062 3.900571 4.752682 1.362658 23 O 4.884824 3.374239 3.234398 4.397611 2.386838 16 17 18 19 20 16 C 0.000000 17 C 2.376117 0.000000 18 H 2.411703 3.199541 0.000000 19 H 1.081402 3.222012 2.909422 0.000000 20 H 3.110781 1.104528 3.685783 3.735212 0.000000 21 H 3.109103 1.093570 4.017410 4.033900 1.806982 22 O 2.368452 1.420520 2.058439 3.300355 2.074966 23 O 1.461142 1.420521 3.327547 2.102968 2.074967 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062521 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261778 -0.531728 1.309363 2 6 0 -0.594032 0.820753 0.998702 3 6 0 -0.650295 -0.872592 -0.992677 4 6 0 -1.324136 -1.356675 0.304705 5 1 0 -1.190851 -0.908902 2.326440 6 1 0 -0.395999 1.497056 1.828856 7 1 0 -0.556074 -1.581479 -1.813871 8 1 0 -1.305125 -2.426642 0.495873 9 6 0 -1.418007 1.562857 -0.265781 10 1 0 -0.789402 2.427673 -0.517276 11 1 0 -2.418543 1.976054 -0.077671 12 6 0 -1.492968 0.562959 -1.457791 13 1 0 -0.902206 0.923319 -2.310695 14 1 0 -2.528259 0.512607 -1.822243 15 6 0 0.529326 -0.220227 1.079866 16 6 0 0.602067 -1.178483 -0.201799 17 6 0 2.145009 0.621041 -0.366051 18 1 0 0.483271 -0.524600 2.116528 19 1 0 0.701258 -2.255278 -0.211985 20 1 0 3.217776 0.503768 -0.130680 21 1 0 1.987250 1.481222 -1.022630 22 8 0 1.403426 0.795545 0.832899 23 8 0 1.657298 -0.554574 -0.996884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7733260 1.2348350 1.2085761 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 391.5493726643 Hartrees. Integral buffers will 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) = 0.144083562135 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21605 -1.13323 -1.07184 -0.98676 -0.97218 Alpha occ. eigenvalues -- -0.94601 -0.82956 -0.80181 -0.78565 -0.74345 Alpha occ. eigenvalues -- -0.69763 -0.64097 -0.62336 -0.59806 -0.58237 Alpha occ. eigenvalues -- -0.57257 -0.55527 -0.52050 -0.51387 -0.50582 Alpha occ. eigenvalues -- -0.48267 -0.47458 -0.46553 -0.45665 -0.44452 Alpha occ. eigenvalues -- -0.41602 -0.39786 -0.36918 -0.35962 -0.32773 Alpha virt. eigenvalues -- 0.01655 0.06852 0.07437 0.09384 0.09420 Alpha virt. eigenvalues -- 0.11048 0.11994 0.12674 0.13716 0.14490 Alpha virt. eigenvalues -- 0.15173 0.15980 0.17453 0.18785 0.19302 Alpha virt. eigenvalues -- 0.19426 0.19876 0.20096 0.20754 0.20783 Alpha virt. eigenvalues -- 0.21885 0.22066 0.22429 0.23156 0.23180 Alpha virt. eigenvalues -- 0.23533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214763 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123311 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.234653 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856383 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.865057 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857165 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.224038 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871088 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863167 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205351 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.874269 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863943 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.885447 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.864833 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.753070 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854071 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.856310 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892086 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.880697 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.509373 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.511066 Mulliken charges: 1 1 C -0.214763 2 C -0.085325 3 C -0.123311 4 C -0.234653 5 H 0.145463 6 H 0.143617 7 H 0.134943 8 H 0.142835 9 C -0.224038 10 H 0.128912 11 H 0.136833 12 C -0.205351 13 H 0.125731 14 H 0.136057 15 C 0.114553 16 C 0.135167 17 C 0.246930 18 H 0.145929 19 H 0.143690 20 H 0.107914 21 H 0.119303 22 O -0.509373 23 O -0.511066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069300 2 C 0.058292 3 C 0.011632 4 C -0.091819 9 C 0.041708 12 C 0.056437 15 C 0.260482 16 C 0.278857 17 C 0.474148 22 O -0.509373 23 O -0.511066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6212 Y= -0.3650 Z= 0.5541 Tot= 0.9089 N-N= 3.915493726643D+02 E-N=-7.061313930470D+02 KE=-3.769654202527D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.064468727 0.066969238 0.034929987 2 6 -0.125196982 -0.010976662 0.044460819 3 6 -0.095442414 -0.001377297 0.025858693 4 6 -0.030626893 -0.081283687 0.025064245 5 1 -0.023159165 0.011485504 0.015357929 6 1 -0.015796499 0.008024907 -0.003870993 7 1 -0.021403218 -0.010084219 -0.003953323 8 1 -0.019776496 -0.011548684 0.009667463 9 6 0.066389344 -0.011281905 0.013719744 10 1 0.000773589 -0.000536759 -0.001916463 11 1 0.012234206 0.006595292 0.013532193 12 6 0.072405461 0.010744096 0.009153780 13 1 0.000731121 0.000486558 -0.001186290 14 1 0.014762375 -0.007530878 0.015481063 15 6 0.030402522 -0.035433178 -0.050742310 16 6 0.020895582 0.038996951 -0.083136822 17 6 0.014947218 0.001030384 -0.011697556 18 1 0.047926734 0.002700342 0.007628374 19 1 0.025191770 0.004942638 0.002530120 20 1 0.000808245 -0.001803553 0.004131572 21 1 -0.006515925 0.000527658 -0.000347060 22 8 0.077007240 0.031699716 -0.074210772 23 8 0.017910911 -0.012346462 0.009545609 ------------------------------------------------------------------- Cartesian Forces: Max 0.125196982 RMS 0.035946369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118908204 RMS 0.027490356 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00350 0.00654 0.01385 0.01454 0.01546 Eigenvalues --- 0.01569 0.01981 0.02227 0.02421 0.02660 Eigenvalues --- 0.02819 0.03208 0.03733 0.04214 0.04987 Eigenvalues --- 0.05321 0.05888 0.06915 0.07140 0.07263 Eigenvalues --- 0.07459 0.07778 0.07951 0.08188 0.08929 Eigenvalues --- 0.09745 0.10059 0.10472 0.10731 0.11354 Eigenvalues --- 0.11737 0.12083 0.12621 0.13890 0.15197 Eigenvalues --- 0.15238 0.16800 0.18243 0.18980 0.20133 Eigenvalues --- 0.22378 0.25642 0.26011 0.26243 0.27550 Eigenvalues --- 0.29855 0.33186 0.33824 0.33824 0.33869 Eigenvalues --- 0.33869 0.34403 0.34937 0.34937 0.35153 Eigenvalues --- 0.35153 0.35328 0.35825 0.35825 0.38550 Eigenvalues --- 0.41420 0.50527 0.57742 RFO step: Lambda=-2.59894361D-01 EMin= 3.50095139D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.06732646 RMS(Int)= 0.00180279 Iteration 2 RMS(Cart)= 0.00182253 RMS(Int)= 0.00060387 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00060387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.04694 0.00000 0.04546 0.04551 2.95569 R2 2.45938 0.08336 0.00000 0.04795 0.04753 2.50691 R3 2.05428 0.00803 0.00000 0.00639 0.00639 2.06067 R4 2.05777 0.00611 0.00000 0.00488 0.00488 2.06265 R5 3.17821 -0.07870 0.00000 -0.08538 -0.08518 3.09303 R6 2.89823 0.11891 0.00000 0.10195 0.10167 2.99990 R7 2.91018 0.03496 0.00000 0.03379 0.03339 2.94357 R8 2.05777 0.00744 0.00000 0.00594 0.00594 2.06371 R9 3.26613 -0.09462 0.00000 -0.10667 -0.10631 3.15982 R10 2.85809 0.08537 0.00000 0.07012 0.07009 2.92818 R11 2.05428 0.00508 0.00000 0.00404 0.00404 2.05832 R12 2.07552 0.00170 0.00000 0.00139 0.00139 2.07691 R13 2.07628 -0.00584 0.00000 -0.00475 -0.00475 2.07153 R14 2.94355 -0.02928 0.00000 -0.02540 -0.02455 2.91900 R15 2.07552 0.00105 0.00000 0.00085 0.00085 2.07637 R16 2.07628 -0.00739 0.00000 -0.00601 -0.00601 2.07027 R17 3.02723 0.00397 0.00000 -0.00527 -0.00555 3.02168 R18 2.04355 0.02148 0.00000 0.01691 0.01691 2.06046 R19 2.57505 0.09566 0.00000 0.06105 0.06104 2.63609 R20 2.04355 0.00936 0.00000 0.00737 0.00737 2.05093 R21 2.76116 0.00851 0.00000 0.00440 0.00447 2.76563 R22 2.08725 -0.00036 0.00000 -0.00030 -0.00030 2.08696 R23 2.06655 0.00392 0.00000 0.00316 0.00316 2.06971 R24 2.68439 0.00668 0.00000 0.00608 0.00594 2.69034 R25 2.68440 0.01248 0.00000 0.00774 0.00766 2.69205 A1 2.00616 -0.01099 0.00000 -0.00915 -0.00978 1.99637 A2 2.05461 0.00842 0.00000 0.00895 0.00920 2.06382 A3 2.10069 0.00232 0.00000 0.00340 0.00392 2.10461 A4 2.06067 0.00987 0.00000 0.01285 0.01003 2.07070 A5 1.90366 -0.06418 0.00000 -0.07067 -0.06963 1.83404 A6 1.27743 0.09204 0.00000 0.11326 0.11377 1.39120 A7 1.96951 0.01524 0.00000 0.00573 0.00558 1.97509 A8 1.82141 0.00974 0.00000 0.01315 0.01199 1.83340 A9 2.34359 -0.04318 0.00000 -0.04408 -0.04419 2.29939 A10 2.05844 0.00057 0.00000 0.00063 -0.00175 2.05669 A11 1.84883 -0.05193 0.00000 -0.05553 -0.05477 1.79406 A12 1.42852 0.08107 0.00000 0.09639 0.09694 1.52547 A13 1.96054 0.01131 0.00000 0.00245 0.00234 1.96288 A14 1.76301 0.01249 0.00000 0.01880 0.01816 1.78117 A15 2.36374 -0.04125 0.00000 -0.04469 -0.04488 2.31886 A16 2.01542 -0.00392 0.00000 -0.00201 -0.00304 2.01239 A17 2.07980 -0.00065 0.00000 0.00206 0.00270 2.08250 A18 2.03744 0.00797 0.00000 0.00875 0.00911 2.04655 A19 1.81233 -0.00492 0.00000 -0.00201 -0.00199 1.81034 A20 2.07529 -0.02344 0.00000 -0.02712 -0.02700 2.04829 A21 1.89198 0.03029 0.00000 0.02566 0.02526 1.91724 A22 1.83825 0.00766 0.00000 0.00700 0.00683 1.84508 A23 1.93667 -0.00911 0.00000 -0.00408 -0.00406 1.93261 A24 1.90562 -0.00210 0.00000 -0.00013 0.00025 1.90587 A25 1.87945 0.02258 0.00000 0.01909 0.01882 1.89827 A26 1.79184 0.00004 0.00000 0.00350 0.00349 1.79533 A27 2.10669 -0.02546 0.00000 -0.03119 -0.03111 2.07558 A28 1.93667 -0.00526 0.00000 0.00010 -0.00001 1.93665 A29 1.90562 0.00094 0.00000 0.00246 0.00273 1.90835 A30 1.83825 0.00650 0.00000 0.00665 0.00656 1.84481 A31 1.97897 -0.01526 0.00000 -0.01899 -0.01990 1.95907 A32 1.78296 0.01766 0.00000 0.02496 0.02503 1.80799 A33 1.52508 0.04091 0.00000 0.05834 0.05873 1.58381 A34 2.21497 -0.01406 0.00000 -0.02298 -0.02275 2.19222 A35 1.84603 -0.00660 0.00000 -0.00449 -0.00440 1.84164 A36 1.99420 -0.00313 0.00000 -0.00805 -0.00968 1.98452 A37 1.83360 0.01720 0.00000 0.01887 0.01818 1.85178 A38 1.84670 -0.00528 0.00000 -0.00162 -0.00097 1.84573 A39 1.79990 0.01717 0.00000 0.02433 0.02399 1.82389 A40 2.22350 -0.01346 0.00000 -0.01984 -0.01984 2.20366 A41 1.78516 0.00310 0.00000 0.00568 0.00546 1.79062 A42 1.93244 -0.01063 0.00000 -0.01615 -0.01644 1.91600 A43 1.93004 0.00472 0.00000 0.00627 0.00628 1.93632 A44 1.91795 -0.00212 0.00000 -0.00207 -0.00205 1.91591 A45 1.91795 -0.00690 0.00000 -0.00780 -0.00768 1.91027 A46 1.91220 -0.00119 0.00000 -0.00138 -0.00137 1.91084 A47 1.91220 0.00336 0.00000 0.00405 0.00398 1.91619 A48 1.87260 0.00204 0.00000 0.00077 0.00064 1.87325 A49 1.97825 -0.01416 0.00000 -0.00906 -0.00907 1.96918 A50 1.93873 0.01640 0.00000 0.00834 0.00850 1.94723 D1 -3.00353 -0.01614 0.00000 -0.02361 -0.02438 -3.02790 D2 1.00143 0.01672 0.00000 0.02683 0.02523 1.02666 D3 -1.29982 0.03863 0.00000 0.04496 0.04557 -1.25425 D4 -0.36909 -0.01608 0.00000 -0.01660 -0.01695 -0.38604 D5 -2.64732 0.01679 0.00000 0.03384 0.03265 -2.61467 D6 1.33461 0.03869 0.00000 0.05197 0.05299 1.38761 D7 0.05898 -0.00858 0.00000 -0.01213 -0.01212 0.04686 D8 2.62076 -0.00006 0.00000 0.00599 0.00629 2.62705 D9 -2.56100 -0.01040 0.00000 -0.02094 -0.02125 -2.58225 D10 0.00079 -0.00188 0.00000 -0.00282 -0.00284 -0.00206 D11 -2.99418 -0.03281 0.00000 -0.04322 -0.04338 -3.03756 D12 1.25488 -0.02597 0.00000 -0.03566 -0.03599 1.21889 D13 -0.93378 -0.03195 0.00000 -0.03722 -0.03739 -0.97117 D14 0.96242 -0.00177 0.00000 -0.00217 -0.00215 0.96027 D15 -1.07170 0.00507 0.00000 0.00539 0.00524 -1.06646 D16 3.02282 -0.00091 0.00000 0.00384 0.00385 3.02667 D17 -1.51375 0.02593 0.00000 0.03927 0.03951 -1.47424 D18 2.73532 0.03277 0.00000 0.04683 0.04690 2.78221 D19 0.54666 0.02679 0.00000 0.04528 0.04550 0.59216 D20 1.30656 -0.02700 0.00000 -0.04036 -0.04147 1.26509 D21 -1.13134 -0.01106 0.00000 -0.01574 -0.01643 -1.14777 D22 -3.12555 -0.01751 0.00000 -0.02124 -0.02292 3.13472 D23 -2.96130 -0.00581 0.00000 -0.01380 -0.01287 -2.97418 D24 0.88399 0.01013 0.00000 0.01083 0.01216 0.89615 D25 -1.11023 0.00368 0.00000 0.00532 0.00568 -1.10455 D26 -0.44745 -0.02857 0.00000 -0.05280 -0.05190 -0.49935 D27 -2.88534 -0.01264 0.00000 -0.02818 -0.02687 -2.91221 D28 1.40363 -0.01908 0.00000 -0.03369 -0.03335 1.37027 D29 2.99618 0.01862 0.00000 0.02829 0.02863 3.02481 D30 0.41991 0.01314 0.00000 0.01281 0.01270 0.43261 D31 -1.07441 -0.01104 0.00000 -0.01651 -0.01512 -1.08953 D32 2.63250 -0.01652 0.00000 -0.03200 -0.03105 2.60146 D33 1.28242 -0.03727 0.00000 -0.04264 -0.04249 1.23993 D34 -1.29386 -0.04275 0.00000 -0.05813 -0.05841 -1.35227 D35 0.98667 0.02600 0.00000 0.02766 0.02800 1.01467 D36 3.03155 0.02948 0.00000 0.03737 0.03771 3.06926 D37 -1.21578 0.02390 0.00000 0.03152 0.03193 -1.18384 D38 -3.02599 -0.00549 0.00000 -0.01292 -0.01302 -3.03901 D39 -0.98112 -0.00200 0.00000 -0.00320 -0.00331 -0.98443 D40 1.05474 -0.00759 0.00000 -0.00905 -0.00909 1.04565 D41 -0.66385 -0.02407 0.00000 -0.03995 -0.04012 -0.70396 D42 1.38103 -0.02058 0.00000 -0.03024 -0.03041 1.35062 D43 -2.86630 -0.02617 0.00000 -0.03609 -0.03618 -2.90248 D44 -1.05795 0.01134 0.00000 0.01391 0.01547 -1.04248 D45 1.33090 0.00290 0.00000 0.00121 0.00270 1.33361 D46 -2.92187 -0.00364 0.00000 -0.00693 -0.00564 -2.92750 D47 -3.10037 -0.00026 0.00000 0.00041 -0.00031 -3.10068 D48 -0.71152 -0.00870 0.00000 -0.01230 -0.01307 -0.72459 D49 1.31890 -0.01524 0.00000 -0.02044 -0.02141 1.29749 D50 0.76520 0.01440 0.00000 0.02694 0.02642 0.79162 D51 -3.12913 0.00596 0.00000 0.01424 0.01365 -3.11548 D52 -1.09871 -0.00058 0.00000 0.00609 0.00531 -1.09340 D53 -0.03125 0.00390 0.00000 0.00562 0.00568 -0.02557 D54 -1.97953 -0.00571 0.00000 -0.00884 -0.00874 -1.98827 D55 2.28510 -0.01116 0.00000 -0.01842 -0.01834 2.26677 D56 1.94825 0.01022 0.00000 0.01548 0.01542 1.96368 D57 -0.00003 0.00062 0.00000 0.00102 0.00100 0.00097 D58 -2.01858 -0.00483 0.00000 -0.00856 -0.00859 -2.02718 D59 -2.31638 0.01308 0.00000 0.02157 0.02154 -2.29484 D60 2.01852 0.00347 0.00000 0.00711 0.00712 2.02564 D61 -0.00003 -0.00198 0.00000 -0.00247 -0.00248 -0.00251 D62 -0.16304 0.00792 0.00000 0.01418 0.01436 -0.14869 D63 -2.32914 0.00824 0.00000 0.01248 0.01269 -2.31645 D64 1.71166 0.03296 0.00000 0.04838 0.04837 1.76004 D65 2.06600 0.00221 0.00000 0.00593 0.00606 2.07206 D66 -0.10009 0.00253 0.00000 0.00423 0.00439 -0.09571 D67 -2.34248 0.02725 0.00000 0.04014 0.04007 -2.30240 D68 -1.80429 -0.03068 0.00000 -0.04398 -0.04371 -1.84800 D69 2.31280 -0.03036 0.00000 -0.04567 -0.04538 2.26742 D70 0.07042 -0.00564 0.00000 -0.00977 -0.00970 0.06073 D71 -2.07016 0.01382 0.00000 0.01739 0.01763 -2.05253 D72 -0.08788 0.00923 0.00000 0.01409 0.01391 -0.07397 D73 2.43004 -0.02387 0.00000 -0.03594 -0.03565 2.39439 D74 1.86954 0.02420 0.00000 0.03155 0.03127 1.90081 D75 -0.03097 -0.00057 0.00000 0.00194 0.00205 -0.02893 D76 -2.44517 0.02250 0.00000 0.03541 0.03531 -2.40986 D77 -2.01425 -0.00130 0.00000 -0.00294 -0.00283 -2.01708 D78 2.14504 -0.00503 0.00000 -0.00851 -0.00843 2.13661 D79 0.07044 -0.00958 0.00000 -0.01304 -0.01281 0.05763 D80 2.06705 -0.00099 0.00000 -0.00155 -0.00152 2.06552 D81 -2.09224 0.00261 0.00000 0.00384 0.00389 -2.08835 D82 -0.01764 0.00422 0.00000 0.00487 0.00484 -0.01281 Item Value Threshold Converged? Maximum Force 0.118908 0.000450 NO RMS Force 0.027490 0.000300 NO Maximum Displacement 0.373957 0.001800 NO RMS Displacement 0.067837 0.001200 NO Predicted change in Energy=-1.145982D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424310 0.211900 0.158851 2 6 0 -1.272001 0.885750 -1.244391 3 6 0 -1.194427 -1.751908 -1.270519 4 6 0 -1.417291 -1.114433 0.133153 5 1 0 -1.059138 0.751853 1.033035 6 1 0 -1.160571 1.970393 -1.294618 7 1 0 -1.069569 -2.835470 -1.324545 8 1 0 -1.040271 -1.662603 0.995564 9 6 0 -2.533672 0.326691 -2.124520 10 1 0 -2.345200 0.723763 -3.131855 11 1 0 -3.534887 0.678147 -1.849359 12 6 0 -2.522542 -1.217901 -2.134740 13 1 0 -2.327798 -1.602915 -3.145251 14 1 0 -3.516388 -1.589703 -1.862267 15 6 0 0.200094 0.329469 -1.035655 16 6 0 0.272684 -1.261116 -1.182558 17 6 0 0.995471 -0.179516 -3.185505 18 1 0 0.574512 0.906584 -0.189715 19 1 0 0.772438 -1.946174 -0.505191 20 1 0 2.065574 -0.055490 -3.428673 21 1 0 0.380039 -0.128924 -4.090070 22 8 0 0.587289 0.836882 -2.276028 23 8 0 0.798404 -1.432802 -2.537549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564084 0.000000 3 C 2.439772 2.638928 0.000000 4 C 1.326601 2.432996 1.557670 0.000000 5 H 1.090457 2.291268 3.404920 2.102638 0.000000 6 H 2.296612 1.091508 3.722532 3.408898 2.629277 7 H 3.407752 3.727585 1.092070 2.282052 4.292689 8 H 2.088382 3.400765 2.273075 1.089214 2.414820 9 C 2.541189 1.636761 2.616002 2.901763 3.510721 10 H 3.455255 2.177273 3.304209 3.860085 4.359020 11 H 2.950395 2.351540 3.423153 3.409972 3.800390 12 C 2.917363 2.604213 1.672104 2.525000 4.007029 13 H 3.876458 3.304758 2.195757 3.437377 4.961098 14 H 3.421620 3.398075 2.401662 2.934926 4.461361 15 C 2.019741 1.587477 2.516343 2.463108 2.458364 16 C 2.617049 2.645545 1.549525 2.146771 3.276377 17 C 4.146476 3.169250 3.306848 4.208204 4.783822 18 H 2.144615 2.126590 3.371181 2.855877 2.046430 19 H 3.150228 3.570146 2.119440 2.427795 3.605573 20 H 5.012097 4.098344 4.261815 5.092967 5.506584 21 H 4.628733 3.443354 3.614262 4.694383 5.393812 22 O 3.219591 2.126881 3.299605 3.691900 3.697006 23 O 3.862133 3.366677 2.382975 3.484725 4.579547 6 7 8 9 10 6 H 0.000000 7 H 4.806818 0.000000 8 H 4.296285 2.599881 0.000000 9 C 2.296933 3.575307 3.990295 0.000000 10 H 2.516520 4.190674 4.942992 1.099051 0.000000 11 H 2.759532 4.324203 4.449248 1.096206 1.749924 12 C 3.567351 2.320361 3.491946 1.544666 2.189920 13 H 4.189963 2.533239 4.336777 2.192636 2.326781 14 H 4.306552 2.797857 3.782019 2.169579 2.887154 15 C 2.147348 3.422330 3.103661 2.942637 3.320850 16 C 3.536867 2.073739 2.574735 3.359175 3.820055 17 C 3.584143 3.844692 4.881099 3.719783 3.461051 18 H 2.315818 4.241911 3.257780 3.706825 4.149016 19 H 4.438379 2.203448 2.370357 4.326488 4.873150 20 H 4.366509 4.688792 5.639412 4.795825 4.488904 21 H 3.820362 4.132177 5.498466 3.544105 3.012005 22 O 2.302830 4.139646 4.427154 3.166014 3.056915 23 O 4.118761 2.632144 3.989539 3.790664 3.858266 11 12 13 14 15 11 H 0.000000 12 C 2.168244 0.000000 13 H 2.887844 1.098768 0.000000 14 H 2.267963 1.095540 1.748990 0.000000 15 C 3.838460 3.318899 3.817688 4.263655 0.000000 16 C 4.324693 2.953271 3.275896 3.863553 1.599004 17 C 4.800523 3.815596 3.615494 4.908814 2.348094 18 H 4.437766 4.229457 4.843158 5.075859 1.090350 19 H 5.219856 3.747360 4.086466 4.512512 2.405727 20 H 5.864948 4.906758 4.666537 5.997144 3.058553 21 H 4.582444 3.665264 3.224548 4.720076 3.093858 22 O 4.147238 3.730033 3.899472 4.785361 1.394960 23 O 4.868996 3.352181 3.189259 4.370132 2.391498 16 17 18 19 20 16 C 0.000000 17 C 2.388321 0.000000 18 H 2.403281 3.214277 0.000000 19 H 1.085304 3.217904 2.876964 0.000000 20 H 3.116572 1.104370 3.693197 3.713978 0.000000 21 H 3.122020 1.095242 4.040157 4.038284 1.812145 22 O 2.386682 1.423666 2.087516 3.303868 2.076112 23 O 1.463509 1.424573 3.321924 2.096355 2.072875 21 22 23 21 H 0.000000 22 O 2.065547 0.000000 23 O 2.070133 2.294434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475733 0.531450 1.210350 2 6 0 -0.618449 1.304098 0.154680 3 6 0 -0.679021 -1.313734 -0.172773 4 6 0 -1.527842 -0.780303 1.019405 5 1 0 -1.558494 0.949772 2.213971 6 1 0 -0.438975 2.370136 0.305479 7 1 0 -0.601789 -2.395608 -0.300055 8 1 0 -1.652627 -1.439621 1.877377 9 6 0 -1.313365 0.965962 -1.288145 10 1 0 -0.633767 1.426112 -2.019118 11 1 0 -2.300308 1.400082 -1.486015 12 6 0 -1.381153 -0.563691 -1.492006 13 1 0 -0.736306 -0.878307 -2.324160 14 1 0 -2.398990 -0.846255 -1.782477 15 6 0 0.529475 0.573253 0.972128 16 6 0 0.579773 -0.996793 0.673404 17 6 0 2.249302 0.169067 -0.574602 18 1 0 0.470604 1.029813 1.960536 19 1 0 0.645244 -1.789027 1.412297 20 1 0 3.305833 0.195367 -0.254160 21 1 0 2.160891 0.365617 -1.648431 22 8 0 1.502169 1.141095 0.149124 23 8 0 1.692927 -1.106586 -0.270361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8064178 1.1926425 1.1483313 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3635751424 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.930622 0.364291 0.029151 0.019631 Ang= 42.94 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) = 0.452119890566E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021927459 0.034892662 0.006760802 2 6 -0.072629601 -0.030855516 0.061658830 3 6 -0.067306163 0.012690943 0.038368953 4 6 -0.000025306 -0.038488867 0.005682604 5 1 -0.021021560 0.006849106 0.003448839 6 1 -0.010768334 0.002460212 -0.001637096 7 1 -0.016568857 -0.006049629 -0.001901092 8 1 -0.019195487 -0.008605459 0.002361536 9 6 0.058579007 -0.001765508 0.004012278 10 1 -0.001104628 -0.000318326 -0.004178210 11 1 0.008603633 0.006997911 0.011675377 12 6 0.065517720 0.002391920 0.002630703 13 1 -0.001152890 0.000507116 -0.003621804 14 1 0.010760389 -0.007673978 0.013274557 15 6 -0.012802155 -0.020239632 -0.048850198 16 6 -0.010126229 0.037395569 -0.065184220 17 6 0.009809000 -0.000191299 -0.005574227 18 1 0.027418548 -0.005058434 -0.000818904 19 1 0.018058364 0.007095749 0.001320978 20 1 0.000470815 -0.001271802 0.004054541 21 1 -0.005807327 0.000108135 0.000640768 22 8 0.050319275 0.019254794 -0.036636304 23 8 0.010899243 -0.010125666 0.012511290 ------------------------------------------------------------------- Cartesian Forces: Max 0.072629601 RMS 0.025225507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075980880 RMS 0.016044628 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.89D-02 DEPred=-1.15D-01 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1448D+00 Trust test= 8.63D-01 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13414146 RMS(Int)= 0.00756533 Iteration 2 RMS(Cart)= 0.00797837 RMS(Int)= 0.00364639 Iteration 3 RMS(Cart)= 0.00009603 RMS(Int)= 0.00364607 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00364607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95569 0.01009 0.09103 0.00000 0.09067 3.04636 R2 2.50691 0.03715 0.09507 0.00000 0.09156 2.59847 R3 2.06067 -0.00088 0.01278 0.00000 0.01278 2.07345 R4 2.06265 0.00142 0.00976 0.00000 0.00976 2.07241 R5 3.09303 -0.06199 -0.17036 0.00000 -0.16900 2.92403 R6 2.99990 0.04292 0.20334 0.00000 0.20208 3.20197 R7 2.94357 0.00733 0.06678 0.00000 0.06433 3.00789 R8 2.06371 0.00420 0.01188 0.00000 0.01188 2.07560 R9 3.15982 -0.07598 -0.21262 0.00000 -0.21016 2.94965 R10 2.92818 0.03378 0.14017 0.00000 0.14023 3.06841 R11 2.05832 -0.00044 0.00808 0.00000 0.00808 2.06640 R12 2.07691 0.00353 0.00277 0.00000 0.00277 2.07968 R13 2.07153 -0.00268 -0.00951 0.00000 -0.00951 2.06202 R14 2.91900 -0.01771 -0.04911 0.00000 -0.04394 2.87505 R15 2.07637 0.00295 0.00170 0.00000 0.00170 2.07807 R16 2.07027 -0.00386 -0.01202 0.00000 -0.01202 2.05825 R17 3.02168 -0.01357 -0.01110 0.00000 -0.01206 3.00962 R18 2.06046 0.00610 0.03382 0.00000 0.03382 2.09428 R19 2.63609 0.05009 0.12208 0.00000 0.12195 2.75804 R20 2.05093 0.00466 0.01475 0.00000 0.01475 2.06567 R21 2.76563 -0.00272 0.00895 0.00000 0.00938 2.77501 R22 2.08696 -0.00058 -0.00060 0.00000 -0.00060 2.08636 R23 2.06971 0.00274 0.00632 0.00000 0.00632 2.07603 R24 2.69034 0.00245 0.01189 0.00000 0.01124 2.70158 R25 2.69205 0.00530 0.01531 0.00000 0.01503 2.70708 A1 1.99637 -0.00553 -0.01957 0.00000 -0.02352 1.97285 A2 2.06382 0.00319 0.01841 0.00000 0.02017 2.08399 A3 2.10461 0.00410 0.00783 0.00000 0.01056 2.11517 A4 2.07070 0.00103 0.02006 0.00000 0.00292 2.07362 A5 1.83404 -0.03037 -0.13925 0.00000 -0.13113 1.70291 A6 1.39120 0.05220 0.22754 0.00000 0.22830 1.61949 A7 1.97509 0.00795 0.01116 0.00000 0.00969 1.98477 A8 1.83340 0.00669 0.02398 0.00000 0.01649 1.84989 A9 2.29939 -0.02873 -0.08839 0.00000 -0.08793 2.21146 A10 2.05669 -0.00328 -0.00351 0.00000 -0.01784 2.03885 A11 1.79406 -0.02273 -0.10954 0.00000 -0.10336 1.69069 A12 1.52547 0.04394 0.19389 0.00000 0.19507 1.72054 A13 1.96288 0.00466 0.00468 0.00000 0.00344 1.96632 A14 1.78117 0.01159 0.03632 0.00000 0.03190 1.81307 A15 2.31886 -0.02944 -0.08977 0.00000 -0.08951 2.22935 A16 2.01239 -0.00285 -0.00607 0.00000 -0.01210 2.00029 A17 2.08250 0.00258 0.00541 0.00000 0.00897 2.09147 A18 2.04655 0.00442 0.01822 0.00000 0.02029 2.06684 A19 1.81034 0.00002 -0.00398 0.00000 -0.00353 1.80681 A20 2.04829 -0.01782 -0.05400 0.00000 -0.05297 1.99532 A21 1.91724 0.01664 0.05052 0.00000 0.04719 1.96442 A22 1.84508 0.00426 0.01367 0.00000 0.01256 1.85764 A23 1.93261 -0.00379 -0.00812 0.00000 -0.00788 1.92473 A24 1.90587 0.00015 0.00050 0.00000 0.00309 1.90895 A25 1.89827 0.01228 0.03764 0.00000 0.03537 1.93363 A26 1.79533 0.00319 0.00698 0.00000 0.00706 1.80238 A27 2.07558 -0.01964 -0.06222 0.00000 -0.06146 2.01412 A28 1.93665 -0.00136 -0.00003 0.00000 -0.00058 1.93608 A29 1.90835 0.00186 0.00546 0.00000 0.00733 1.91568 A30 1.84481 0.00374 0.01313 0.00000 0.01250 1.85731 A31 1.95907 -0.00700 -0.03981 0.00000 -0.04530 1.91377 A32 1.80799 0.01029 0.05005 0.00000 0.04998 1.85796 A33 1.58381 0.02615 0.11746 0.00000 0.11965 1.70346 A34 2.19222 -0.01207 -0.04549 0.00000 -0.04366 2.14857 A35 1.84164 -0.00085 -0.00880 0.00000 -0.00805 1.83359 A36 1.98452 -0.00460 -0.01937 0.00000 -0.02907 1.95545 A37 1.85178 0.01063 0.03637 0.00000 0.03182 1.88360 A38 1.84573 -0.00189 -0.00193 0.00000 0.00194 1.84767 A39 1.82389 0.01153 0.04799 0.00000 0.04638 1.87027 A40 2.20366 -0.01177 -0.03969 0.00000 -0.03924 2.16442 A41 1.79062 0.00505 0.01092 0.00000 0.00940 1.80002 A42 1.91600 -0.00851 -0.03288 0.00000 -0.03463 1.88137 A43 1.93632 0.00462 0.01255 0.00000 0.01257 1.94889 A44 1.91591 -0.00208 -0.00409 0.00000 -0.00385 1.91206 A45 1.91027 -0.00529 -0.01535 0.00000 -0.01454 1.89574 A46 1.91084 -0.00083 -0.00273 0.00000 -0.00281 1.90802 A47 1.91619 0.00214 0.00797 0.00000 0.00737 1.92356 A48 1.87325 0.00131 0.00129 0.00000 0.00077 1.87402 A49 1.96918 -0.01171 -0.01815 0.00000 -0.01845 1.95073 A50 1.94723 0.00672 0.01700 0.00000 0.01796 1.96519 D1 -3.02790 -0.01174 -0.04875 0.00000 -0.05083 -3.07873 D2 1.02666 0.00386 0.05046 0.00000 0.04108 1.06774 D3 -1.25425 0.02298 0.09114 0.00000 0.09491 -1.15935 D4 -0.38604 -0.00719 -0.03390 0.00000 -0.03411 -0.42016 D5 -2.61467 0.00841 0.06531 0.00000 0.05779 -2.55687 D6 1.38761 0.02753 0.10599 0.00000 0.11162 1.49923 D7 0.04686 -0.00560 -0.02423 0.00000 -0.02380 0.02306 D8 2.62705 0.00323 0.01259 0.00000 0.01417 2.64123 D9 -2.58225 -0.00989 -0.04250 0.00000 -0.04359 -2.62584 D10 -0.00206 -0.00106 -0.00569 0.00000 -0.00562 -0.00768 D11 -3.03756 -0.01879 -0.08676 0.00000 -0.08806 -3.12562 D12 1.21889 -0.01473 -0.07199 0.00000 -0.07445 1.14444 D13 -0.97117 -0.01532 -0.07477 0.00000 -0.07630 -1.04747 D14 0.96027 -0.00163 -0.00429 0.00000 -0.00379 0.95648 D15 -1.06646 0.00243 0.01048 0.00000 0.00982 -1.05665 D16 3.02667 0.00184 0.00770 0.00000 0.00797 3.03463 D17 -1.47424 0.01791 0.07902 0.00000 0.08043 -1.39380 D18 2.78221 0.02197 0.09379 0.00000 0.09405 2.87626 D19 0.59216 0.02138 0.09101 0.00000 0.09219 0.68435 D20 1.26509 -0.01668 -0.08294 0.00000 -0.08914 1.17595 D21 -1.14777 -0.00366 -0.03287 0.00000 -0.03680 -1.18456 D22 3.13472 -0.00729 -0.04584 0.00000 -0.05597 3.07875 D23 -2.97418 -0.00514 -0.02575 0.00000 -0.02026 -2.99443 D24 0.89615 0.00788 0.02433 0.00000 0.03209 0.92824 D25 -1.10455 0.00425 0.01135 0.00000 0.01292 -1.09163 D26 -0.49935 -0.02187 -0.10381 0.00000 -0.09772 -0.59707 D27 -2.91221 -0.00885 -0.05374 0.00000 -0.04537 -2.95758 D28 1.37027 -0.01248 -0.06671 0.00000 -0.06454 1.30573 D29 3.02481 0.01303 0.05726 0.00000 0.05727 3.08208 D30 0.43261 0.00494 0.02540 0.00000 0.02346 0.45607 D31 -1.08953 -0.00105 -0.03023 0.00000 -0.02209 -1.11161 D32 2.60146 -0.00914 -0.06209 0.00000 -0.05590 2.54556 D33 1.23993 -0.02319 -0.08497 0.00000 -0.08423 1.15570 D34 -1.35227 -0.03128 -0.11683 0.00000 -0.11804 -1.47031 D35 1.01467 0.01042 0.05600 0.00000 0.05829 1.07296 D36 3.06926 0.01583 0.07542 0.00000 0.07754 -3.13638 D37 -1.18384 0.01250 0.06387 0.00000 0.06654 -1.11731 D38 -3.03901 -0.00670 -0.02604 0.00000 -0.02673 -3.06574 D39 -0.98443 -0.00129 -0.00662 0.00000 -0.00747 -0.99190 D40 1.04565 -0.00462 -0.01817 0.00000 -0.01848 1.02717 D41 -0.70396 -0.01874 -0.08023 0.00000 -0.08102 -0.78498 D42 1.35062 -0.01333 -0.06081 0.00000 -0.06177 1.28886 D43 -2.90248 -0.01666 -0.07236 0.00000 -0.07277 -2.97525 D44 -1.04248 0.00861 0.03094 0.00000 0.03942 -1.00306 D45 1.33361 -0.00002 0.00541 0.00000 0.01385 1.34746 D46 -2.92750 -0.00531 -0.01127 0.00000 -0.00371 -2.93121 D47 -3.10068 0.00170 -0.00061 0.00000 -0.00519 -3.10587 D48 -0.72459 -0.00693 -0.02615 0.00000 -0.03076 -0.75535 D49 1.29749 -0.01223 -0.04282 0.00000 -0.04832 1.24917 D50 0.79162 0.01297 0.05284 0.00000 0.04918 0.84080 D51 -3.11548 0.00434 0.02731 0.00000 0.02362 -3.09186 D52 -1.09340 -0.00096 0.01063 0.00000 0.00606 -1.08734 D53 -0.02557 0.00278 0.01136 0.00000 0.01158 -0.01399 D54 -1.98827 -0.00713 -0.01748 0.00000 -0.01682 -2.00509 D55 2.26677 -0.01201 -0.03667 0.00000 -0.03622 2.23054 D56 1.96368 0.01023 0.03085 0.00000 0.03030 1.99398 D57 0.00097 0.00032 0.00201 0.00000 0.00190 0.00287 D58 -2.02718 -0.00456 -0.01719 0.00000 -0.01750 -2.04468 D59 -2.29484 0.01332 0.04308 0.00000 0.04282 -2.25202 D60 2.02564 0.00341 0.01424 0.00000 0.01442 2.04006 D61 -0.00251 -0.00147 -0.00496 0.00000 -0.00498 -0.00749 D62 -0.14869 0.00456 0.02871 0.00000 0.02959 -0.11910 D63 -2.31645 0.00586 0.02538 0.00000 0.02632 -2.29013 D64 1.76004 0.02271 0.09675 0.00000 0.09648 1.85652 D65 2.07206 0.00001 0.01211 0.00000 0.01299 2.08504 D66 -0.09571 0.00131 0.00878 0.00000 0.00971 -0.08599 D67 -2.30240 0.01816 0.08015 0.00000 0.07988 -2.22253 D68 -1.84800 -0.02229 -0.08743 0.00000 -0.08581 -1.93381 D69 2.26742 -0.02099 -0.09077 0.00000 -0.08908 2.17834 D70 0.06073 -0.00414 -0.01939 0.00000 -0.01892 0.04181 D71 -2.05253 0.00657 0.03526 0.00000 0.03671 -2.01582 D72 -0.07397 0.00719 0.02782 0.00000 0.02656 -0.04741 D73 2.39439 -0.01614 -0.07130 0.00000 -0.06855 2.32584 D74 1.90081 0.01694 0.06253 0.00000 0.06043 1.96124 D75 -0.02893 -0.00030 0.00409 0.00000 0.00485 -0.02408 D76 -2.40986 0.01684 0.07062 0.00000 0.06975 -2.34011 D77 -2.01708 -0.00079 -0.00566 0.00000 -0.00492 -2.02200 D78 2.13661 -0.00465 -0.01685 0.00000 -0.01624 2.12037 D79 0.05763 -0.00751 -0.02562 0.00000 -0.02396 0.03368 D80 2.06552 -0.00104 -0.00304 0.00000 -0.00289 2.06263 D81 -2.08835 0.00266 0.00779 0.00000 0.00798 -2.08036 D82 -0.01281 0.00362 0.00967 0.00000 0.00918 -0.00363 Item Value Threshold Converged? Maximum Force 0.075981 0.000450 NO RMS Force 0.016045 0.000300 NO Maximum Displacement 0.775933 0.001800 NO RMS Displacement 0.137233 0.001200 NO Predicted change in Energy=-4.391790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668233 0.220573 0.222708 2 6 0 -1.298890 0.913108 -1.185388 3 6 0 -1.206200 -1.753882 -1.238496 4 6 0 -1.632145 -1.153089 0.172588 5 1 0 -1.469745 0.760498 1.157039 6 1 0 -1.240323 2.006996 -1.237066 7 1 0 -1.109369 -2.846049 -1.303213 8 1 0 -1.395116 -1.724289 1.074403 9 6 0 -2.456142 0.311724 -2.018060 10 1 0 -2.285162 0.717230 -3.026757 11 1 0 -3.449353 0.646806 -1.714886 12 6 0 -2.424039 -1.209040 -2.048676 13 1 0 -2.234717 -1.577517 -3.067328 14 1 0 -3.395450 -1.603873 -1.754100 15 6 0 0.302457 0.361980 -1.130841 16 6 0 0.328212 -1.223966 -1.274192 17 6 0 1.063923 -0.193938 -3.329166 18 1 0 0.792137 0.902323 -0.296303 19 1 0 0.889378 -1.888704 -0.612301 20 1 0 2.136580 -0.134256 -3.583687 21 1 0 0.430508 -0.130037 -4.224484 22 8 0 0.725002 0.867304 -2.433230 23 8 0 0.825126 -1.427425 -2.640972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.612064 0.000000 3 C 2.499413 2.669129 0.000000 4 C 1.375050 2.494860 1.591709 0.000000 5 H 1.097220 2.353603 3.482836 2.158086 0.000000 6 H 2.346349 1.096673 3.761033 3.482354 2.708899 7 H 3.470581 3.765775 1.098359 2.305948 4.380626 8 H 2.140670 3.474446 2.320790 1.093491 2.487280 9 C 2.377004 1.547332 2.537086 2.761085 3.354941 10 H 3.344591 2.098032 3.235496 3.763022 4.262736 11 H 2.666146 2.230645 3.319938 3.178746 3.489947 12 C 2.788229 2.552399 1.560890 2.358864 3.881542 13 H 3.791882 3.258939 2.105607 3.322693 4.888433 14 H 3.196818 3.324783 2.254144 2.650391 4.215841 15 C 2.394934 1.694411 2.600867 2.781555 2.921285 16 C 2.883261 2.687459 1.623733 2.437458 3.616854 17 C 4.500255 3.377013 3.458003 4.522282 5.239890 18 H 2.605297 2.272219 3.454924 3.212743 2.692290 19 H 3.418722 3.600985 2.191288 2.741398 3.964126 20 H 5.393620 4.318711 4.392868 5.417648 6.023341 21 H 4.930026 3.648983 3.772508 4.963408 5.776227 22 O 3.633158 2.378097 3.468076 4.053199 4.209317 23 O 4.139251 3.479693 2.489940 3.745606 4.947558 6 7 8 9 10 6 H 0.000000 7 H 4.855262 0.000000 8 H 4.391963 2.644439 0.000000 9 C 2.227580 3.506613 3.851552 0.000000 10 H 2.440937 4.129171 4.855174 1.100517 0.000000 11 H 2.637848 4.224338 4.197871 1.091175 1.755364 12 C 3.521759 2.227974 3.328332 1.521412 2.164820 13 H 4.145770 2.446975 4.228524 2.172378 2.295660 14 H 4.236775 2.640542 3.466449 2.149764 2.870525 15 C 2.257771 3.509190 3.478128 2.898198 3.227456 16 C 3.591768 2.167634 2.955687 3.265626 3.697222 17 C 3.811895 3.982634 5.270699 3.790191 3.483971 18 H 2.497244 4.322023 3.682661 3.723515 4.118180 19 H 4.483574 2.321392 2.844454 4.243884 4.764262 20 H 4.636276 4.805265 6.057960 4.872697 4.537290 21 H 4.035251 4.275719 5.826899 3.660083 3.086629 22 O 2.567530 4.293116 4.849200 3.255874 3.071789 23 O 4.246443 2.746701 4.338389 3.765552 3.797666 11 12 13 14 15 11 H 0.000000 12 C 2.146358 0.000000 13 H 2.872639 1.099668 0.000000 14 H 2.251666 1.089177 1.752873 0.000000 15 C 3.807665 3.277851 3.734820 4.234093 0.000000 16 C 4.238396 2.859185 3.147847 3.773632 1.592620 17 C 4.866458 3.851748 3.586624 4.935053 2.391967 18 H 4.479721 4.227582 4.794792 5.093335 1.108246 19 H 5.144812 3.674758 3.985469 4.443488 2.383052 20 H 5.941811 4.930585 4.632263 6.009202 3.102694 21 H 4.685604 3.747910 3.246172 4.786746 3.135141 22 O 4.241448 3.791510 3.890908 4.852428 1.459491 23 O 4.840583 3.309922 3.093048 4.316357 2.399094 16 17 18 19 20 16 C 0.000000 17 C 2.413533 0.000000 18 H 2.385916 3.236343 0.000000 19 H 1.093107 3.206875 2.810541 0.000000 20 H 3.129126 1.104054 3.699854 3.669160 0.000000 21 H 3.148232 1.098587 4.077640 4.043679 1.822449 22 O 2.423679 1.429616 2.138268 3.307322 2.078274 23 O 1.468471 1.432524 3.305494 2.081445 2.069036 21 22 23 21 H 0.000000 22 O 2.071233 0.000000 23 O 2.084814 2.306288 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816302 0.743207 0.903439 2 6 0 -0.679225 1.340420 -0.070801 3 6 0 -0.729294 -1.326703 0.019727 4 6 0 -1.838901 -0.631493 0.924709 5 1 0 -2.146334 1.330405 1.769562 6 1 0 -0.537713 2.427067 -0.114000 7 1 0 -0.677075 -2.423266 0.054592 8 1 0 -2.184011 -1.156079 1.819936 9 6 0 -1.200778 0.727636 -1.392435 10 1 0 -0.468743 1.067965 -2.140392 11 1 0 -2.170842 1.110572 -1.713368 12 6 0 -1.246256 -0.792579 -1.352803 13 1 0 -0.538879 -1.225686 -2.074818 14 1 0 -2.236304 -1.139135 -1.646077 15 6 0 0.578617 0.743928 0.895149 16 6 0 0.587476 -0.847719 0.840213 17 6 0 2.410297 0.037041 -0.471148 18 1 0 0.544910 1.316660 1.843333 19 1 0 0.639156 -1.489739 1.723402 20 1 0 3.441679 0.048379 -0.077373 21 1 0 2.395058 0.068141 -1.569189 22 8 0 1.689157 1.158868 0.043891 23 8 0 1.754005 -1.146083 -0.000379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8991375 1.1089123 1.0323688 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0829554190 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995785 0.082765 0.039133 0.005592 Ang= 10.53 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) = -0.243078506502E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037165026 -0.016062585 -0.018734545 2 6 0.000266362 -0.044696032 0.080799400 3 6 -0.015272250 0.023621142 0.059581990 4 6 0.042660135 0.024634291 -0.007531227 5 1 -0.018512760 0.000840086 -0.010629199 6 1 -0.002454905 -0.004301906 0.002642185 7 1 -0.006923690 -0.000359080 0.001722485 8 1 -0.018299553 -0.003779417 -0.007999773 9 6 0.033735411 0.012286467 -0.023323939 10 1 -0.004794322 -0.000091035 -0.009403597 11 1 -0.000614185 0.007304261 0.007591588 12 6 0.039773802 -0.008533791 -0.021253229 13 1 -0.004918644 0.000692063 -0.009352279 14 1 0.000295237 -0.007834673 0.008307729 15 6 -0.056712193 -0.005655289 -0.044085294 16 6 -0.044748656 0.031648675 -0.038330120 17 6 0.001353322 -0.001145904 0.005030902 18 1 0.003366196 -0.009818288 -0.012645713 19 1 0.007745170 0.008770594 -0.000923638 20 1 -0.000139897 -0.000475810 0.003732310 21 1 -0.004282216 -0.000816048 0.002539702 22 8 0.011507735 0.000866554 0.016111938 23 8 -0.000195125 -0.007094274 0.016152326 ------------------------------------------------------------------- Cartesian Forces: Max 0.080799400 RMS 0.022047663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049480826 RMS 0.009722974 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00668 0.01386 0.01455 0.01653 Eigenvalues --- 0.01668 0.02307 0.02619 0.02895 0.02944 Eigenvalues --- 0.03229 0.03626 0.04159 0.04314 0.04913 Eigenvalues --- 0.05249 0.06198 0.06363 0.06658 0.07203 Eigenvalues --- 0.07573 0.07625 0.08086 0.08411 0.08763 Eigenvalues --- 0.09511 0.09981 0.10073 0.10677 0.11715 Eigenvalues --- 0.11808 0.12078 0.12654 0.13161 0.14868 Eigenvalues --- 0.16339 0.17121 0.18400 0.19804 0.21032 Eigenvalues --- 0.22902 0.25417 0.26280 0.26668 0.28159 Eigenvalues --- 0.33174 0.33273 0.33824 0.33834 0.33869 Eigenvalues --- 0.34401 0.34520 0.34930 0.34951 0.35153 Eigenvalues --- 0.35286 0.35657 0.35823 0.37543 0.39033 Eigenvalues --- 0.41522 0.49680 0.58251 RFO step: Lambda=-6.77790630D-02 EMin= 3.66558160D-03 Quartic linear search produced a step of 0.02208. Iteration 1 RMS(Cart)= 0.06224101 RMS(Int)= 0.00348923 Iteration 2 RMS(Cart)= 0.00446014 RMS(Int)= 0.00159195 Iteration 3 RMS(Cart)= 0.00001530 RMS(Int)= 0.00159191 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00159191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04636 -0.03195 0.00200 -0.09758 -0.09650 2.94986 R2 2.59847 -0.02609 0.00202 -0.04610 -0.04647 2.55199 R3 2.07345 -0.01199 0.00028 -0.02747 -0.02719 2.04625 R4 2.07241 -0.00455 0.00022 -0.01047 -0.01025 2.06216 R5 2.92403 -0.01492 -0.00373 -0.05579 -0.05950 2.86454 R6 3.20197 -0.04948 0.00446 -0.13084 -0.12602 3.07595 R7 3.00789 -0.02489 0.00142 -0.07532 -0.07493 2.93296 R8 2.07560 -0.00035 0.00026 -0.00079 -0.00053 2.07507 R9 2.94965 -0.02203 -0.00464 -0.08610 -0.08978 2.85987 R10 3.06841 -0.03509 0.00310 -0.08608 -0.08272 2.98569 R11 2.06640 -0.00859 0.00018 -0.01960 -0.01942 2.04697 R12 2.07968 0.00784 0.00006 0.01839 0.01845 2.09813 R13 2.06202 0.00491 -0.00021 0.01137 0.01116 2.07318 R14 2.87505 -0.00054 -0.00097 0.01639 0.01678 2.89183 R15 2.07807 0.00758 0.00004 0.01777 0.01781 2.09588 R16 2.05825 0.00482 -0.00027 0.01112 0.01085 2.06910 R17 3.00962 -0.03367 -0.00027 -0.10903 -0.10710 2.90251 R18 2.09428 -0.01282 0.00075 -0.02898 -0.02823 2.06605 R19 2.75804 -0.01600 0.00269 -0.02767 -0.02459 2.73344 R20 2.06567 -0.00192 0.00033 -0.00430 -0.00397 2.06170 R21 2.77501 -0.02001 0.00021 -0.04588 -0.04547 2.72954 R22 2.08636 -0.00102 -0.00001 -0.00245 -0.00246 2.08390 R23 2.07603 0.00035 0.00014 0.00088 0.00102 2.07705 R24 2.70158 -0.00326 0.00025 -0.00165 -0.00225 2.69933 R25 2.70708 -0.00480 0.00033 -0.00519 -0.00580 2.70128 A1 1.97285 0.00464 -0.00052 0.00956 0.00667 1.97953 A2 2.08399 -0.00277 0.00045 0.00500 0.00416 2.08815 A3 2.11517 0.00175 0.00023 0.03050 0.02963 2.14480 A4 2.07362 -0.00295 0.00006 -0.02251 -0.02502 2.04860 A5 1.70291 0.01188 -0.00289 0.07248 0.07412 1.77703 A6 1.61949 0.00074 0.00504 0.04645 0.05696 1.67645 A7 1.98477 -0.00315 0.00021 -0.02030 -0.02116 1.96361 A8 1.84989 0.00579 0.00036 0.02810 0.02584 1.87573 A9 2.21146 -0.01162 -0.00194 -0.09117 -0.09959 2.11188 A10 2.03885 -0.00291 -0.00039 -0.02454 -0.02739 2.01146 A11 1.69069 0.01460 -0.00228 0.08368 0.08566 1.77635 A12 1.72054 -0.00397 0.00431 0.01665 0.02598 1.74653 A13 1.96632 -0.00400 0.00008 -0.02177 -0.02186 1.94446 A14 1.81307 0.01071 0.00070 0.05669 0.05558 1.86865 A15 2.22935 -0.01510 -0.00198 -0.10983 -0.11684 2.11251 A16 2.00029 0.00199 -0.00027 0.00649 0.00333 2.00361 A17 2.09147 0.00272 0.00020 0.03677 0.03564 2.12711 A18 2.06684 -0.00018 0.00045 0.01101 0.00947 2.07631 A19 1.80681 0.00744 -0.00008 0.05112 0.05210 1.85891 A20 1.99532 -0.00740 -0.00117 -0.05789 -0.05792 1.93740 A21 1.96442 -0.00282 0.00104 -0.00824 -0.01148 1.95294 A22 1.85764 -0.00095 0.00028 -0.00121 -0.00061 1.85702 A23 1.92473 0.00337 -0.00017 0.01572 0.01558 1.94031 A24 1.90895 0.00114 0.00007 0.00539 0.00550 1.91445 A25 1.93363 -0.00323 0.00078 -0.00491 -0.00760 1.92603 A26 1.80238 0.00894 0.00016 0.05638 0.05754 1.85993 A27 2.01412 -0.00885 -0.00136 -0.06710 -0.06787 1.94625 A28 1.93608 0.00378 -0.00001 0.01565 0.01468 1.95076 A29 1.91568 0.00120 0.00016 0.00433 0.00441 1.92009 A30 1.85731 -0.00088 0.00028 0.00109 0.00208 1.85940 A31 1.91377 0.00504 -0.00100 0.01194 0.00738 1.92114 A32 1.85796 0.00162 0.00110 0.01631 0.01822 1.87618 A33 1.70346 0.00423 0.00264 0.06884 0.07180 1.77526 A34 2.14857 -0.01011 -0.00096 -0.05639 -0.05600 2.09257 A35 1.83359 0.00665 -0.00018 0.02068 0.01918 1.85277 A36 1.95545 -0.00410 -0.00064 -0.03219 -0.03542 1.92002 A37 1.88360 0.00544 0.00070 0.02627 0.02442 1.90802 A38 1.84767 0.00138 0.00004 0.01702 0.01917 1.86684 A39 1.87027 0.00070 0.00102 0.02480 0.02352 1.89379 A40 2.16442 -0.01041 -0.00087 -0.06191 -0.06220 2.10222 A41 1.80002 0.00833 0.00021 0.03243 0.03276 1.83278 A42 1.88137 -0.00433 -0.00076 -0.02824 -0.02976 1.85162 A43 1.94889 0.00433 0.00028 0.02363 0.02390 1.97279 A44 1.91206 -0.00278 -0.00008 -0.01082 -0.01070 1.90136 A45 1.89574 -0.00387 -0.00032 -0.01528 -0.01504 1.88070 A46 1.90802 -0.00026 -0.00006 -0.00507 -0.00491 1.90311 A47 1.92356 -0.00010 0.00016 -0.00540 -0.00538 1.91818 A48 1.87402 0.00258 0.00002 0.01244 0.01169 1.88571 A49 1.95073 -0.00903 -0.00041 -0.03179 -0.03131 1.91941 A50 1.96519 -0.00832 0.00040 -0.03223 -0.03133 1.93385 D1 -3.07873 -0.00131 -0.00112 -0.01667 -0.01701 -3.09574 D2 1.06774 -0.00463 0.00091 -0.03325 -0.03193 1.03581 D3 -1.15935 0.00515 0.00210 0.03851 0.04037 -1.11897 D4 -0.42016 0.00661 -0.00075 0.08271 0.08237 -0.33778 D5 -2.55687 0.00329 0.00128 0.06613 0.06745 -2.48943 D6 1.49923 0.01307 0.00246 0.13789 0.13975 1.63898 D7 0.02306 -0.00228 -0.00053 -0.01285 -0.01309 0.00997 D8 2.64123 0.00638 0.00031 0.09455 0.09622 2.73744 D9 -2.62584 -0.00898 -0.00096 -0.10618 -0.10796 -2.73381 D10 -0.00768 -0.00032 -0.00012 0.00122 0.00134 -0.00634 D11 -3.12562 0.00088 -0.00194 -0.00667 -0.00816 -3.13378 D12 1.14444 0.00100 -0.00164 -0.00882 -0.00946 1.13497 D13 -1.04747 0.00801 -0.00168 0.03907 0.03730 -1.01017 D14 0.95648 -0.00167 -0.00008 -0.01636 -0.01538 0.94110 D15 -1.05665 -0.00156 0.00022 -0.01851 -0.01669 -1.07334 D16 3.03463 0.00546 0.00018 0.02938 0.03007 3.06471 D17 -1.39380 0.00808 0.00178 0.08547 0.08496 -1.30885 D18 2.87626 0.00820 0.00208 0.08332 0.08365 2.95991 D19 0.68435 0.01521 0.00204 0.13121 0.13041 0.81477 D20 1.17595 -0.00488 -0.00197 -0.04000 -0.04252 1.13342 D21 -1.18456 0.00320 -0.00081 0.01184 0.01083 -1.17373 D22 3.07875 0.00551 -0.00124 0.01495 0.01345 3.09220 D23 -2.99443 -0.00643 -0.00045 -0.04064 -0.03985 -3.03428 D24 0.92824 0.00165 0.00071 0.01121 0.01351 0.94175 D25 -1.09163 0.00396 0.00029 0.01431 0.01613 -1.07551 D26 -0.59707 -0.01811 -0.00216 -0.14894 -0.14916 -0.74623 D27 -2.95758 -0.01003 -0.00100 -0.09709 -0.09581 -3.05338 D28 1.30573 -0.00772 -0.00142 -0.09399 -0.09319 1.21255 D29 3.08208 0.00236 0.00126 0.02780 0.02842 3.11051 D30 0.45607 -0.00708 0.00052 -0.08624 -0.08592 0.37015 D31 -1.11161 0.00582 -0.00049 0.04566 0.04560 -1.06602 D32 2.54556 -0.00362 -0.00123 -0.06838 -0.06875 2.47681 D33 1.15570 -0.00682 -0.00186 -0.04008 -0.04204 1.11366 D34 -1.47031 -0.01626 -0.00261 -0.15412 -0.15639 -1.62670 D35 1.07296 -0.01115 0.00129 -0.05603 -0.05426 1.01870 D36 -3.13638 -0.00324 0.00171 -0.00829 -0.00686 3.13994 D37 -1.11731 -0.00291 0.00147 -0.00376 -0.00353 -1.12084 D38 -3.06574 -0.00779 -0.00059 -0.04537 -0.04587 -3.11162 D39 -0.99190 0.00012 -0.00016 0.00236 0.00153 -0.99037 D40 1.02717 0.00045 -0.00041 0.00690 0.00486 1.03203 D41 -0.78498 -0.01288 -0.00179 -0.10949 -0.10754 -0.89252 D42 1.28886 -0.00497 -0.00136 -0.06175 -0.06014 1.22872 D43 -2.97525 -0.00464 -0.00161 -0.05722 -0.05681 -3.03206 D44 -1.00306 0.00404 0.00087 0.01697 0.01805 -0.98502 D45 1.34746 -0.00429 0.00031 -0.03046 -0.02967 1.31779 D46 -2.93121 -0.00825 -0.00008 -0.04336 -0.04352 -2.97473 D47 -3.10587 0.00524 -0.00011 0.01902 0.01757 -3.08830 D48 -0.75535 -0.00308 -0.00068 -0.02841 -0.03014 -0.78549 D49 1.24917 -0.00705 -0.00107 -0.04131 -0.04399 1.20517 D50 0.84080 0.01429 0.00109 0.10037 0.10125 0.94205 D51 -3.09186 0.00596 0.00052 0.05293 0.05354 -3.03832 D52 -1.08734 0.00199 0.00013 0.04003 0.03968 -1.04766 D53 -0.01399 0.00155 0.00026 0.00758 0.00800 -0.00599 D54 -2.00509 -0.00968 -0.00037 -0.06755 -0.06735 -2.07245 D55 2.23054 -0.01162 -0.00080 -0.08097 -0.08173 2.14881 D56 1.99398 0.01119 0.00067 0.07587 0.07612 2.07010 D57 0.00287 -0.00003 0.00004 0.00074 0.00077 0.00364 D58 -2.04468 -0.00197 -0.00039 -0.01268 -0.01361 -2.05829 D59 -2.25202 0.01267 0.00095 0.08671 0.08793 -2.16410 D60 2.04006 0.00144 0.00032 0.01157 0.01257 2.05263 D61 -0.00749 -0.00049 -0.00011 -0.00185 -0.00181 -0.00930 D62 -0.11910 0.00075 0.00065 0.01767 0.01920 -0.09989 D63 -2.29013 0.00194 0.00058 0.01809 0.01936 -2.27077 D64 1.85652 0.00743 0.00213 0.07046 0.07248 1.92900 D65 2.08504 -0.00072 0.00029 0.00308 0.00376 2.08880 D66 -0.08599 0.00047 0.00021 0.00350 0.00392 -0.08207 D67 -2.22253 0.00596 0.00176 0.05587 0.05704 -2.16549 D68 -1.93381 -0.00873 -0.00189 -0.07301 -0.07416 -2.00797 D69 2.17834 -0.00754 -0.00197 -0.07260 -0.07400 2.10434 D70 0.04181 -0.00205 -0.00042 -0.02023 -0.02088 0.02093 D71 -2.01582 -0.00376 0.00081 -0.00946 -0.00886 -2.02468 D72 -0.04741 0.00480 0.00059 0.03255 0.03249 -0.01492 D73 2.32584 -0.00641 -0.00151 -0.05153 -0.05215 2.27368 D74 1.96124 0.00933 0.00133 0.05730 0.05746 2.01870 D75 -0.02408 -0.00069 0.00011 0.00400 0.00411 -0.01997 D76 -2.34011 0.00920 0.00154 0.07549 0.07627 -2.26384 D77 -2.02200 -0.00075 -0.00011 -0.01402 -0.01363 -2.03563 D78 2.12037 -0.00417 -0.00036 -0.03310 -0.03320 2.08717 D79 0.03368 -0.00540 -0.00053 -0.03102 -0.03076 0.00292 D80 2.06263 -0.00047 -0.00006 0.00068 0.00067 2.06330 D81 -2.08036 0.00231 0.00018 0.01659 0.01707 -2.06329 D82 -0.00363 0.00348 0.00020 0.01485 0.01504 0.01141 Item Value Threshold Converged? Maximum Force 0.049481 0.000450 NO RMS Force 0.009723 0.000300 NO Maximum Displacement 0.248629 0.001800 NO RMS Displacement 0.065271 0.001200 NO Predicted change in Energy=-4.747001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.649259 0.204604 0.243957 2 6 0 -1.293046 0.887070 -1.114010 3 6 0 -1.209712 -1.732601 -1.186037 4 6 0 -1.610150 -1.144335 0.193264 5 1 0 -1.545389 0.761575 1.166734 6 1 0 -1.261907 1.977680 -1.134546 7 1 0 -1.145834 -2.828042 -1.227330 8 1 0 -1.465506 -1.746189 1.082195 9 6 0 -2.355111 0.319466 -2.034682 10 1 0 -2.166926 0.753835 -3.038990 11 1 0 -3.355667 0.654837 -1.734685 12 6 0 -2.315183 -1.209705 -2.077568 13 1 0 -2.103148 -1.587179 -3.098665 14 1 0 -3.289623 -1.618195 -1.790424 15 6 0 0.243305 0.353044 -1.176710 16 6 0 0.264617 -1.177329 -1.305646 17 6 0 0.986735 -0.208228 -3.339254 18 1 0 0.793672 0.839380 -0.366836 19 1 0 0.886388 -1.779513 -0.641515 20 1 0 2.059525 -0.172019 -3.591992 21 1 0 0.334607 -0.143045 -4.221615 22 8 0 0.682277 0.870719 -2.454055 23 8 0 0.743774 -1.433353 -2.643997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561000 0.000000 3 C 2.447620 2.621985 0.000000 4 C 1.350457 2.436417 1.552056 0.000000 5 H 1.082831 2.298090 3.445158 2.141104 0.000000 6 H 2.279059 1.091247 3.711005 3.410473 2.618236 7 H 3.408087 3.719754 1.098079 2.251343 4.333189 8 H 2.131197 3.433236 2.282650 1.083212 2.510460 9 C 2.388224 1.515848 2.498622 2.767927 3.331692 10 H 3.368586 2.118246 3.245312 3.789527 4.251409 11 H 2.651332 2.166466 3.256684 3.162410 3.421510 12 C 2.798785 2.523821 1.513378 2.378660 3.873502 13 H 3.819636 3.273688 2.116016 3.357969 4.901160 14 H 3.186234 3.274173 2.168963 2.642005 4.177372 15 C 2.371102 1.627724 2.541900 2.748503 2.976247 16 C 2.823815 2.593218 1.579962 2.400536 3.626035 17 C 4.467471 3.368797 3.432847 4.483168 5.258906 18 H 2.596907 2.216965 3.361506 3.166576 2.798052 19 H 3.339204 3.476182 2.166181 2.707953 3.954798 20 H 5.348965 4.301371 4.348786 5.360977 6.042554 21 H 4.898766 3.656173 3.758503 4.927050 5.778150 22 O 3.627539 2.387025 3.459013 4.040293 4.252589 23 O 4.092650 3.445846 2.455872 3.697911 4.957786 6 7 8 9 10 6 H 0.000000 7 H 4.808019 0.000000 8 H 4.338501 2.570311 0.000000 9 C 2.180599 3.467128 3.843598 0.000000 10 H 2.437983 4.141809 4.870962 1.110282 0.000000 11 H 2.548315 4.155865 4.156013 1.097080 1.767517 12 C 3.486847 2.170092 3.315700 1.530292 2.191301 13 H 4.156161 2.440920 4.232194 2.197917 2.342643 14 H 4.179967 2.525201 3.405249 2.165064 2.906182 15 C 2.215148 3.471538 3.525545 2.736605 3.072121 16 C 3.509079 2.172638 3.003117 3.104007 3.556160 17 C 3.833448 3.983905 5.284697 3.626059 3.310785 18 H 2.471945 4.236994 3.726761 3.600952 3.989093 19 H 4.356001 2.360618 2.916109 4.105355 4.635564 20 H 4.657484 4.787526 6.062332 4.706992 4.361869 21 H 4.071403 4.285634 5.825880 3.497310 2.908722 22 O 2.597367 4.304379 4.895533 3.115362 2.910974 23 O 4.235132 2.742758 4.343189 3.612025 3.662237 11 12 13 14 15 11 H 0.000000 12 C 2.162566 0.000000 13 H 2.907900 1.109092 0.000000 14 H 2.274674 1.094920 1.766403 0.000000 15 C 3.654451 3.130429 3.600586 4.091944 0.000000 16 C 4.080118 2.693005 2.998201 3.614138 1.535943 17 C 4.709138 3.673890 3.392163 4.761735 2.354636 18 H 4.372880 4.097600 4.662901 4.973889 1.093308 19 H 5.011597 3.554853 3.874520 4.334176 2.290805 20 H 5.784252 4.744295 4.424240 5.826702 3.067235 21 H 4.521013 3.571566 3.047818 4.606713 3.086403 22 O 4.107199 3.668061 3.770329 4.734035 1.446477 23 O 4.689648 3.118986 2.887101 4.126868 2.365294 16 17 18 19 20 16 C 0.000000 17 C 2.365623 0.000000 18 H 2.286565 3.157535 0.000000 19 H 1.091006 3.123588 2.634890 0.000000 20 H 3.075665 1.102753 3.609285 3.558876 0.000000 21 H 3.094756 1.099126 4.004399 3.974871 1.836465 22 O 2.384908 1.428426 2.090424 3.217249 2.068578 23 O 1.444411 1.429455 3.217649 2.037179 2.054472 21 22 23 21 H 0.000000 22 O 2.067090 0.000000 23 O 2.078747 2.312706 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861666 0.758263 0.794664 2 6 0 -0.706965 1.315492 -0.095775 3 6 0 -0.758506 -1.301077 0.064594 4 6 0 -1.882867 -0.590236 0.864217 5 1 0 -2.310892 1.393020 1.548191 6 1 0 -0.602684 2.399743 -0.161690 7 1 0 -0.750337 -2.396481 0.140753 8 1 0 -2.350594 -1.113143 1.689533 9 6 0 -1.014671 0.679558 -1.436931 10 1 0 -0.224323 1.022305 -2.137359 11 1 0 -1.966185 1.049579 -1.838541 12 6 0 -1.051108 -0.847792 -1.349347 13 1 0 -0.281680 -1.315422 -1.996947 14 1 0 -2.019980 -1.220108 -1.697940 15 6 0 0.509094 0.763249 0.834663 16 6 0 0.510636 -0.772669 0.843275 17 6 0 2.385248 0.007274 -0.370682 18 1 0 0.476499 1.313441 1.778883 19 1 0 0.556560 -1.320223 1.785808 20 1 0 3.387605 0.010834 0.089027 21 1 0 2.416040 0.001070 -1.469360 22 8 0 1.669458 1.162607 0.068921 23 8 0 1.692392 -1.149730 0.103276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9597140 1.1580123 1.0697578 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.4968421667 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 0.018012 0.027238 0.000499 Ang= 3.74 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) = -0.754669441991E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023198183 0.001543391 -0.004471599 2 6 0.009420527 -0.024050321 0.054404399 3 6 -0.002030951 0.004427897 0.043612323 4 6 0.027325848 0.002901205 0.003738440 5 1 -0.014095988 0.003295339 -0.003679428 6 1 -0.001482025 0.003875167 0.002584008 7 1 -0.002393734 -0.004565474 0.001927072 8 1 -0.014094195 -0.004876349 -0.003349091 9 6 0.009927129 0.006426924 -0.027730595 10 1 -0.003198302 -0.002809004 -0.003151084 11 1 -0.002908550 0.003699977 0.002457465 12 6 0.010289988 -0.000786771 -0.026582190 13 1 -0.003561979 0.003196530 -0.003697440 14 1 -0.003491686 -0.004031287 0.002401990 15 6 -0.040099855 0.015998950 -0.025558519 16 6 -0.024218705 -0.000769692 -0.019090950 17 6 0.003876642 0.000431395 -0.005603950 18 1 0.007775744 -0.002003941 -0.002907096 19 1 0.009376798 0.002916023 0.003446760 20 1 0.000470020 0.000371685 0.001392193 21 1 -0.002841783 -0.000679096 0.001554016 22 8 0.010301431 0.002630616 0.006683406 23 8 0.002455444 -0.007143163 0.001619870 ------------------------------------------------------------------- Cartesian Forces: Max 0.054404399 RMS 0.013815339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022141514 RMS 0.005006572 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.12D-02 DEPred=-4.75D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9753D+00 Trust test= 1.08D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00677 0.01274 0.01457 0.01641 Eigenvalues --- 0.01753 0.02188 0.02760 0.02936 0.03264 Eigenvalues --- 0.03557 0.03806 0.04136 0.04498 0.04863 Eigenvalues --- 0.05074 0.05324 0.06013 0.06234 0.07100 Eigenvalues --- 0.07402 0.07727 0.07972 0.08149 0.08240 Eigenvalues --- 0.09125 0.09340 0.10069 0.10696 0.11483 Eigenvalues --- 0.11756 0.12104 0.12538 0.13475 0.15100 Eigenvalues --- 0.16380 0.17698 0.19824 0.20229 0.22839 Eigenvalues --- 0.23578 0.25412 0.26247 0.26711 0.28745 Eigenvalues --- 0.32191 0.33190 0.33824 0.33854 0.33869 Eigenvalues --- 0.33938 0.34403 0.34917 0.34977 0.35153 Eigenvalues --- 0.35224 0.35484 0.35802 0.37107 0.40420 Eigenvalues --- 0.41866 0.50270 0.60516 RFO step: Lambda=-2.98544062D-02 EMin= 3.77556949D-03 Quartic linear search produced a step of 0.75696. Iteration 1 RMS(Cart)= 0.09441874 RMS(Int)= 0.01008112 Iteration 2 RMS(Cart)= 0.01716708 RMS(Int)= 0.00533199 Iteration 3 RMS(Cart)= 0.00021616 RMS(Int)= 0.00533047 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00533047 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00533047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94986 -0.00851 -0.07304 -0.00057 -0.07627 2.87359 R2 2.55199 0.00319 -0.03518 0.01574 -0.02783 2.52417 R3 2.04625 -0.00279 -0.02058 0.00276 -0.01782 2.02843 R4 2.06216 0.00378 -0.00776 0.02063 0.01287 2.07503 R5 2.86454 0.01260 -0.04504 0.12322 0.07825 2.94279 R6 3.07595 -0.02214 -0.09539 -0.03793 -0.13294 2.94301 R7 2.93296 -0.00396 -0.05672 0.01220 -0.04880 2.88416 R8 2.07507 0.00434 -0.00040 0.01794 0.01754 2.09261 R9 2.85987 0.01284 -0.06796 0.16260 0.09844 2.95831 R10 2.98569 -0.01029 -0.06261 0.00428 -0.05703 2.92866 R11 2.04697 -0.00192 -0.01470 0.00232 -0.01239 2.03459 R12 2.09813 0.00121 0.01397 -0.00455 0.00941 2.10754 R13 2.07318 0.00446 0.00845 0.01260 0.02105 2.09423 R14 2.89183 0.00014 0.01270 0.00969 0.02813 2.91996 R15 2.09588 0.00164 0.01348 -0.00246 0.01102 2.10690 R16 2.06910 0.00524 0.00822 0.01599 0.02421 2.09331 R17 2.90251 0.00032 -0.08107 0.06706 -0.00925 2.89326 R18 2.06605 0.00087 -0.02137 0.01802 -0.00335 2.06270 R19 2.73344 -0.00133 -0.01862 0.00782 -0.00988 2.72357 R20 2.06170 0.00583 -0.00301 0.02521 0.02220 2.08390 R21 2.72954 0.00041 -0.03442 0.02418 -0.01003 2.71951 R22 2.08390 0.00015 -0.00186 0.00192 0.00005 2.08396 R23 2.07705 0.00040 0.00077 0.00119 0.00196 2.07901 R24 2.69933 0.00507 -0.00170 0.02005 0.01692 2.71625 R25 2.70128 0.00446 -0.00439 0.01973 0.01351 2.71479 A1 1.97953 0.00218 0.00505 0.01395 0.01197 1.99149 A2 2.08815 -0.00191 0.00315 -0.00126 -0.00354 2.08461 A3 2.14480 0.00209 0.02243 0.02248 0.04005 2.18485 A4 2.04860 -0.00257 -0.01894 -0.01584 -0.04270 2.00589 A5 1.77703 0.00813 0.05611 0.05603 0.12598 1.90301 A6 1.67645 0.00414 0.04312 0.05136 0.11126 1.78771 A7 1.96361 -0.00189 -0.01602 -0.01770 -0.03614 1.92747 A8 1.87573 0.00334 0.01956 0.01265 0.02392 1.89965 A9 2.11188 -0.01069 -0.07538 -0.07835 -0.17602 1.93586 A10 2.01146 -0.00254 -0.02073 -0.01251 -0.04164 1.96982 A11 1.77635 0.00955 0.06484 0.05305 0.12923 1.90558 A12 1.74653 0.00093 0.01967 0.03255 0.06730 1.81382 A13 1.94446 -0.00081 -0.01655 0.00429 -0.01227 1.93219 A14 1.86865 0.00622 0.04207 0.01990 0.05676 1.92541 A15 2.11251 -0.01362 -0.08845 -0.09569 -0.19927 1.91324 A16 2.00361 -0.00026 0.00252 0.00590 -0.00138 2.00223 A17 2.12711 0.00322 0.02698 0.03065 0.05283 2.17994 A18 2.07631 -0.00023 0.00716 0.00216 0.00273 2.07903 A19 1.85891 0.00397 0.03944 0.02744 0.07105 1.92996 A20 1.93740 -0.00245 -0.04385 0.00459 -0.03636 1.90104 A21 1.95294 -0.00024 -0.00869 -0.00451 -0.02651 1.92643 A22 1.85702 -0.00045 -0.00046 -0.00751 -0.00843 1.84859 A23 1.94031 0.00129 0.01180 -0.00358 0.00789 1.94821 A24 1.91445 -0.00196 0.00416 -0.01539 -0.00700 1.90745 A25 1.92603 -0.00201 -0.00575 -0.00990 -0.02507 1.90096 A26 1.85993 0.00587 0.04356 0.03402 0.08064 1.94056 A27 1.94625 -0.00271 -0.05138 0.01058 -0.03921 1.90704 A28 1.95076 0.00120 0.01111 -0.00969 -0.00099 1.94977 A29 1.92009 -0.00138 0.00334 -0.01468 -0.00797 1.91212 A30 1.85940 -0.00073 0.00158 -0.00876 -0.00682 1.85258 A31 1.92114 0.00302 0.00558 0.00602 -0.00104 1.92010 A32 1.87618 0.00152 0.01379 0.02146 0.03863 1.91481 A33 1.77526 0.00484 0.05435 0.05004 0.10737 1.88263 A34 2.09257 -0.00662 -0.04239 -0.03677 -0.07364 2.01892 A35 1.85277 0.00127 0.01452 -0.00719 0.00330 1.85606 A36 1.92002 -0.00220 -0.02681 -0.01973 -0.05485 1.86518 A37 1.90802 0.00200 0.01848 0.00184 0.01133 1.91935 A38 1.86684 0.00206 0.01451 0.02889 0.04930 1.91614 A39 1.89379 0.00192 0.01780 0.01505 0.03045 1.92423 A40 2.10222 -0.00643 -0.04709 -0.03653 -0.08038 2.02184 A41 1.83278 0.00250 0.02480 -0.00581 0.01961 1.85239 A42 1.85162 -0.00148 -0.02252 0.00011 -0.02600 1.82562 A43 1.97279 0.00235 0.01809 0.00890 0.02699 1.99979 A44 1.90136 -0.00186 -0.00810 -0.00655 -0.01338 1.88798 A45 1.88070 -0.00172 -0.01139 0.00024 -0.00934 1.87136 A46 1.90311 -0.00001 -0.00372 -0.00213 -0.00642 1.89669 A47 1.91818 -0.00017 -0.00407 -0.00581 -0.01099 1.90719 A48 1.88571 0.00137 0.00885 0.00532 0.01298 1.89869 A49 1.91941 -0.00181 -0.02370 0.00803 -0.01347 1.90594 A50 1.93385 -0.00329 -0.02372 0.00005 -0.02313 1.91073 D1 -3.09574 -0.00169 -0.01287 -0.01081 -0.02130 -3.11704 D2 1.03581 -0.00392 -0.02417 -0.02135 -0.04412 0.99169 D3 -1.11897 0.00389 0.03056 0.03000 0.05877 -1.06021 D4 -0.33778 0.00494 0.06235 0.08536 0.14892 -0.18887 D5 -2.48943 0.00271 0.05106 0.07482 0.12611 -2.36332 D6 1.63898 0.01051 0.10578 0.12617 0.22899 1.86797 D7 0.00997 -0.00139 -0.00991 -0.00553 -0.01430 -0.00432 D8 2.73744 0.00554 0.07283 0.09446 0.17300 2.91045 D9 -2.73381 -0.00727 -0.08172 -0.09924 -0.18447 -2.91828 D10 -0.00634 -0.00034 0.00102 0.00075 0.00283 -0.00351 D11 -3.13378 0.00075 -0.00618 0.02679 0.02272 -3.11106 D12 1.13497 0.00029 -0.00716 0.01784 0.01258 1.14755 D13 -1.01017 0.00479 0.02823 0.03766 0.06351 -0.94666 D14 0.94110 -0.00048 -0.01165 0.01862 0.01125 0.95234 D15 -1.07334 -0.00094 -0.01263 0.00966 0.00111 -1.07223 D16 3.06471 0.00356 0.02276 0.02949 0.05204 3.11675 D17 -1.30885 0.00732 0.06431 0.09836 0.15361 -1.15524 D18 2.95991 0.00687 0.06332 0.08940 0.14347 3.10337 D19 0.81477 0.01136 0.09872 0.10923 0.19440 1.00917 D20 1.13342 -0.00384 -0.03219 -0.04807 -0.08067 1.05275 D21 -1.17373 0.00133 0.00820 -0.02132 -0.01346 -1.18719 D22 3.09220 0.00104 0.01018 -0.02994 -0.02184 3.07036 D23 -3.03428 -0.00382 -0.03016 -0.03923 -0.06527 -3.09955 D24 0.94175 0.00135 0.01022 -0.01248 0.00194 0.94369 D25 -1.07551 0.00106 0.01221 -0.02110 -0.00644 -1.08194 D26 -0.74623 -0.01314 -0.11291 -0.12601 -0.22936 -0.97559 D27 -3.05338 -0.00797 -0.07252 -0.09925 -0.16216 3.06765 D28 1.21255 -0.00826 -0.07054 -0.10787 -0.17053 1.04202 D29 3.11051 0.00147 0.02152 0.00616 0.02602 3.13653 D30 0.37015 -0.00612 -0.06504 -0.09793 -0.16249 0.20766 D31 -1.06602 0.00557 0.03451 0.04054 0.07607 -0.98995 D32 2.47681 -0.00202 -0.05204 -0.06356 -0.11245 2.36437 D33 1.11366 -0.00538 -0.03183 -0.03166 -0.06320 1.05046 D34 -1.62670 -0.01297 -0.11838 -0.13576 -0.25172 -1.87842 D35 1.01870 -0.00667 -0.04107 -0.04242 -0.08118 0.93752 D36 3.13994 -0.00275 -0.00519 -0.03886 -0.04655 3.09340 D37 -1.12084 -0.00162 -0.00267 -0.02400 -0.02983 -1.15067 D38 -3.11162 -0.00431 -0.03472 -0.02292 -0.05521 3.11636 D39 -0.99037 -0.00039 0.00116 -0.01936 -0.02058 -1.01095 D40 1.03203 0.00075 0.00368 -0.00450 -0.00386 1.02817 D41 -0.89252 -0.00872 -0.08140 -0.07918 -0.14628 -1.03880 D42 1.22872 -0.00480 -0.04552 -0.07562 -0.11165 1.11707 D43 -3.03206 -0.00366 -0.04300 -0.06075 -0.09494 -3.12700 D44 -0.98502 0.00257 0.01366 0.01755 0.03073 -0.95429 D45 1.31779 -0.00270 -0.02246 -0.00649 -0.02791 1.28988 D46 -2.97473 -0.00245 -0.03294 0.01543 -0.01624 -2.99097 D47 -3.08830 0.00256 0.01330 0.00880 0.01796 -3.07034 D48 -0.78549 -0.00271 -0.02281 -0.01524 -0.04068 -0.82617 D49 1.20517 -0.00246 -0.03330 0.00668 -0.02901 1.17616 D50 0.94205 0.00942 0.07664 0.06673 0.13871 1.08077 D51 -3.03832 0.00415 0.04053 0.04269 0.08008 -2.95825 D52 -1.04766 0.00440 0.03004 0.06461 0.09175 -0.95591 D53 -0.00599 0.00107 0.00606 0.00145 0.00741 0.00143 D54 -2.07245 -0.00573 -0.05098 -0.02846 -0.07651 -2.14896 D55 2.14881 -0.00468 -0.06187 -0.00197 -0.06235 2.08647 D56 2.07010 0.00680 0.05762 0.03078 0.08518 2.15528 D57 0.00364 0.00000 0.00058 0.00088 0.00125 0.00490 D58 -2.05829 0.00105 -0.01030 0.02736 0.01542 -2.04287 D59 -2.16410 0.00580 0.06656 0.00981 0.07518 -2.08891 D60 2.05263 -0.00100 0.00952 -0.02010 -0.00874 2.04389 D61 -0.00930 0.00005 -0.00137 0.00639 0.00542 -0.00388 D62 -0.09989 0.00086 0.01454 0.02015 0.03713 -0.06276 D63 -2.27077 0.00134 0.01466 0.00746 0.02313 -2.24764 D64 1.92900 0.00534 0.05487 0.03544 0.08939 2.01840 D65 2.08880 0.00030 0.00285 0.02529 0.02986 2.11866 D66 -0.08207 0.00077 0.00297 0.01260 0.01586 -0.06622 D67 -2.16549 0.00478 0.04318 0.04058 0.08212 -2.08337 D68 -2.00797 -0.00664 -0.05613 -0.03651 -0.08911 -2.09708 D69 2.10434 -0.00616 -0.05601 -0.04920 -0.10311 2.00123 D70 0.02093 -0.00216 -0.01580 -0.02122 -0.03685 -0.01592 D71 -2.02468 -0.00212 -0.00671 0.00449 0.00148 -2.02320 D72 -0.01492 0.00369 0.02459 0.02939 0.05098 0.03606 D73 2.27368 -0.00536 -0.03948 -0.03665 -0.07155 2.20213 D74 2.01870 0.00448 0.04350 0.01213 0.04920 2.06790 D75 -0.01997 -0.00001 0.00311 0.00590 0.00991 -0.01005 D76 -2.26384 0.00702 0.05773 0.05263 0.10747 -2.15637 D77 -2.03563 -0.00148 -0.01032 -0.02592 -0.03493 -2.07056 D78 2.08717 -0.00318 -0.02513 -0.03134 -0.05557 2.03160 D79 0.00292 -0.00377 -0.02328 -0.02623 -0.04619 -0.04327 D80 2.06330 -0.00011 0.00051 0.00740 0.00742 2.07072 D81 -2.06329 0.00156 0.01292 0.01490 0.02778 -2.03551 D82 0.01141 0.00227 0.01138 0.01216 0.02136 0.03277 Item Value Threshold Converged? Maximum Force 0.022142 0.000450 NO RMS Force 0.005007 0.000300 NO Maximum Displacement 0.382200 0.001800 NO RMS Displacement 0.108156 0.001200 NO Predicted change in Energy=-3.736197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628778 0.182601 0.337718 2 6 0 -1.271727 0.860038 -0.976030 3 6 0 -1.195166 -1.732351 -1.063542 4 6 0 -1.586166 -1.151690 0.292681 5 1 0 -1.690109 0.769519 1.234353 6 1 0 -1.278902 1.957707 -0.947684 7 1 0 -1.164476 -2.839288 -1.064928 8 1 0 -1.605294 -1.798046 1.153522 9 6 0 -2.224839 0.338699 -2.091751 10 1 0 -1.964674 0.796314 -3.074966 11 1 0 -3.257829 0.670491 -1.865934 12 6 0 -2.186626 -1.204747 -2.154110 13 1 0 -1.901456 -1.569654 -3.168294 14 1 0 -3.198431 -1.609073 -1.954512 15 6 0 0.187385 0.372694 -1.218732 16 6 0 0.219272 -1.154476 -1.322864 17 6 0 0.854972 -0.230611 -3.385837 18 1 0 0.850782 0.809641 -0.470112 19 1 0 0.954868 -1.664926 -0.679121 20 1 0 1.916464 -0.207829 -3.683906 21 1 0 0.143290 -0.173099 -4.222833 22 8 0 0.614169 0.875602 -2.500191 23 8 0 0.641712 -1.455040 -2.665335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520639 0.000000 3 C 2.412176 2.594995 0.000000 4 C 1.335731 2.399073 1.526234 0.000000 5 H 1.073400 2.251451 3.432877 2.142100 0.000000 6 H 2.219386 1.098058 3.692826 3.361736 2.518366 7 H 3.363749 3.701948 1.107363 2.206561 4.311203 8 H 2.142207 3.422232 2.255636 1.076656 2.570237 9 C 2.506387 1.557257 2.531143 2.883518 3.396249 10 H 3.483660 2.211282 3.321463 3.908841 4.318140 11 H 2.783510 2.184596 3.266812 3.282441 3.475533 12 C 2.906052 2.547204 1.565470 2.519951 3.952965 13 H 3.928979 3.332564 2.226049 3.500350 4.989960 14 H 3.305787 3.281178 2.195927 2.803297 4.254597 15 C 2.399401 1.557374 2.523241 2.784529 3.114495 16 C 2.821453 2.530145 1.549781 2.422726 3.726506 17 C 4.494956 3.394044 3.442578 4.509883 5.368785 18 H 2.682161 2.182553 3.316592 3.219843 3.059892 19 H 3.335048 3.379544 2.185171 2.768513 4.072322 20 H 5.375373 4.317116 4.344273 5.382614 6.176718 21 H 4.905648 3.689359 3.768799 4.933410 5.833589 22 O 3.683042 2.424853 3.484117 4.092863 4.389507 23 O 4.105524 3.445952 2.452909 3.715552 5.059013 6 7 8 9 10 6 H 0.000000 7 H 4.799792 0.000000 8 H 4.315933 2.489986 0.000000 9 C 2.196559 3.504045 3.934630 0.000000 10 H 2.518819 4.230623 4.973930 1.115263 0.000000 11 H 2.533034 4.164407 4.235760 1.108219 1.774779 12 C 3.504360 2.214234 3.410335 1.545177 2.213930 13 H 4.214375 2.565006 4.337969 2.214799 2.368652 14 H 4.173753 2.538062 3.497667 2.181865 2.926340 15 C 2.176173 3.488268 3.681495 2.565568 2.873398 16 C 3.474329 2.195423 3.142565 2.965541 3.412486 17 C 3.909827 4.033606 5.395882 3.388806 3.016889 18 H 2.466107 4.210671 3.933005 3.508695 3.835653 19 H 4.264425 2.453485 3.151306 4.015043 4.507938 20 H 4.731471 4.824501 6.191306 4.470351 4.054916 21 H 4.158072 4.334879 5.882448 3.226683 2.588605 22 O 2.676742 4.361647 5.042225 2.918057 2.643310 23 O 4.276204 2.782042 4.444137 3.429812 3.468377 11 12 13 14 15 11 H 0.000000 12 C 2.178769 0.000000 13 H 2.924746 1.114921 0.000000 14 H 2.282057 1.107731 1.776785 0.000000 15 C 3.518104 2.999864 3.454963 3.991557 0.000000 16 C 3.964298 2.545946 2.841737 3.505186 1.531048 17 C 4.476296 3.423071 3.072175 4.514303 2.346485 18 H 4.341471 4.014904 4.529464 4.944669 1.091536 19 H 4.960797 3.500906 3.789940 4.345070 2.243236 20 H 5.554258 4.491043 4.086188 5.578211 3.066562 21 H 4.223060 3.282137 2.691358 4.286538 3.053597 22 O 3.928960 3.506006 3.571276 4.583372 1.441249 23 O 4.512576 2.885047 2.594958 3.908414 2.374802 16 17 18 19 20 16 C 0.000000 17 C 2.348084 0.000000 18 H 2.232431 3.095738 0.000000 19 H 1.102754 3.064890 2.485558 0.000000 20 H 3.057960 1.102782 3.535448 3.475130 0.000000 21 H 3.062465 1.100164 3.943252 3.929644 1.853589 22 O 2.379760 1.437380 2.044886 3.144305 2.066633 23 O 1.439104 1.436603 3.160932 2.021673 2.053780 21 22 23 21 H 0.000000 22 O 2.070989 0.000000 23 O 2.077883 2.336647 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.985850 0.743391 0.649405 2 6 0 -0.771022 1.296445 -0.079064 3 6 0 -0.817563 -1.292401 0.093307 4 6 0 -2.007523 -0.589062 0.740377 5 1 0 -2.619350 1.411375 1.201368 6 1 0 -0.727243 2.391908 -0.140516 7 1 0 -0.864003 -2.394467 0.191023 8 1 0 -2.663123 -1.152095 1.382538 9 6 0 -0.703241 0.668860 -1.502648 10 1 0 0.197824 1.033573 -2.049344 11 1 0 -1.576394 1.015857 -2.090309 12 6 0 -0.729035 -0.873468 -1.412467 13 1 0 0.160010 -1.330451 -1.906243 14 1 0 -1.614841 -1.261713 -1.952543 15 6 0 0.407855 0.794843 0.806407 16 6 0 0.407761 -0.735218 0.861389 17 6 0 2.360106 -0.005732 -0.220136 18 1 0 0.384849 1.302797 1.772276 19 1 0 0.450195 -1.179996 1.869575 20 1 0 3.326247 -0.006354 0.311559 21 1 0 2.441403 -0.029883 -1.317027 22 8 0 1.638891 1.177458 0.161925 23 8 0 1.628046 -1.158269 0.226603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9727700 1.1841575 1.0889542 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9875772769 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998762 0.006670 0.049249 -0.002300 Ang= 5.70 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) = -0.106548972472 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007629427 0.007795167 -0.001688046 2 6 -0.007758874 -0.004626258 -0.001186710 3 6 -0.013609670 -0.000117665 -0.003588135 4 6 0.009931326 -0.008914317 -0.003004303 5 1 -0.008111060 0.003502626 0.000942122 6 1 -0.002880320 0.004175894 0.001743516 7 1 -0.001307328 0.000600570 -0.000619118 8 1 -0.007885324 -0.003313355 -0.000799617 9 6 0.000967220 0.001395210 0.000421532 10 1 0.001297691 -0.003188955 0.006327916 11 1 0.001996301 0.000812573 -0.000261351 12 6 0.003905417 -0.000676257 0.006076492 13 1 0.001629543 0.002365547 0.007332723 14 1 0.002533938 -0.000605052 -0.000237138 15 6 -0.008692628 0.011089532 -0.006962979 16 6 -0.000400783 -0.012762968 -0.000333456 17 6 0.002146446 0.000486971 -0.005425496 18 1 0.008384056 0.002101996 0.002495442 19 1 0.004351777 0.000933576 0.001925707 20 1 -0.000500043 0.000810728 0.000296054 21 1 -0.000748816 -0.000545127 0.001322069 22 8 0.005553276 -0.001915855 -0.001310546 23 8 0.001568426 0.000595421 -0.003466678 ------------------------------------------------------------------- Cartesian Forces: Max 0.013609670 RMS 0.004753009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013676613 RMS 0.002893441 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.11D-02 DEPred=-3.74D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-01 DXNew= 1.4270D+00 2.8485D+00 Trust test= 8.32D-01 RLast= 9.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00712 0.01235 0.01461 0.01572 Eigenvalues --- 0.01881 0.02046 0.02967 0.03132 0.03690 Eigenvalues --- 0.04025 0.04236 0.04343 0.04915 0.04956 Eigenvalues --- 0.05111 0.05400 0.05512 0.05959 0.06968 Eigenvalues --- 0.07392 0.07558 0.07736 0.07843 0.08008 Eigenvalues --- 0.08618 0.08853 0.10043 0.10507 0.10755 Eigenvalues --- 0.11803 0.11884 0.12207 0.14720 0.15657 Eigenvalues --- 0.16088 0.18419 0.19942 0.20505 0.22970 Eigenvalues --- 0.24021 0.25346 0.26368 0.27052 0.29446 Eigenvalues --- 0.32350 0.33190 0.33824 0.33867 0.33902 Eigenvalues --- 0.34403 0.34587 0.34964 0.35067 0.35157 Eigenvalues --- 0.35269 0.35490 0.35866 0.37671 0.40582 Eigenvalues --- 0.41952 0.50420 0.61234 RFO step: Lambda=-9.40142957D-03 EMin= 3.82700662D-03 Quartic linear search produced a step of 0.10185. Iteration 1 RMS(Cart)= 0.04984532 RMS(Int)= 0.00286327 Iteration 2 RMS(Cart)= 0.00243580 RMS(Int)= 0.00129091 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00129091 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87359 -0.00100 -0.00777 -0.00758 -0.01510 2.85849 R2 2.52417 0.01227 -0.00283 0.01674 0.01419 2.53835 R3 2.02843 0.00317 -0.00182 0.00809 0.00627 2.03471 R4 2.07503 0.00424 0.00131 0.01168 0.01299 2.08802 R5 2.94279 -0.00877 0.00797 -0.03717 -0.02922 2.91357 R6 2.94301 0.00684 -0.01354 0.01560 0.00159 2.94460 R7 2.88416 -0.00298 -0.00497 -0.01773 -0.02272 2.86144 R8 2.09261 -0.00064 0.00179 -0.00240 -0.00061 2.09200 R9 2.95831 -0.01368 0.01003 -0.06661 -0.05617 2.90214 R10 2.92866 0.00608 -0.00581 0.01631 0.01039 2.93905 R11 2.03459 0.00149 -0.00126 0.00333 0.00207 2.03666 R12 2.10754 -0.00658 0.00096 -0.01901 -0.01805 2.08949 R13 2.09423 -0.00167 0.00214 -0.00417 -0.00202 2.09221 R14 2.91996 -0.00240 0.00286 -0.00898 -0.00554 2.91442 R15 2.10690 -0.00703 0.00112 -0.02036 -0.01924 2.08766 R16 2.09331 -0.00214 0.00247 -0.00552 -0.00305 2.09026 R17 2.89326 0.01058 -0.00094 0.04949 0.04810 2.94136 R18 2.06270 0.00765 -0.00034 0.02037 0.02003 2.08273 R19 2.72357 0.00372 -0.00101 0.00601 0.00514 2.72871 R20 2.08390 0.00359 0.00226 0.00955 0.01182 2.09572 R21 2.71951 0.00523 -0.00102 0.01319 0.01224 2.73176 R22 2.08396 -0.00054 0.00001 -0.00183 -0.00182 2.08213 R23 2.07901 -0.00055 0.00020 -0.00185 -0.00165 2.07735 R24 2.71625 0.00171 0.00172 0.00189 0.00332 2.71957 R25 2.71479 0.00218 0.00138 0.00335 0.00439 2.71917 A1 1.99149 -0.00117 0.00122 0.00583 0.00578 1.99727 A2 2.08461 -0.00013 -0.00036 0.00342 -0.00403 2.08057 A3 2.18485 0.00214 0.00408 0.02243 0.01952 2.20437 A4 2.00589 -0.00047 -0.00435 -0.00716 -0.01307 1.99283 A5 1.90301 -0.00297 0.01283 -0.00884 0.00541 1.90842 A6 1.78771 0.00478 0.01133 0.00863 0.02201 1.80973 A7 1.92747 0.00098 -0.00368 0.00380 0.00045 1.92792 A8 1.89965 0.00093 0.00244 0.02395 0.02539 1.92504 A9 1.93586 -0.00322 -0.01793 -0.02117 -0.04121 1.89466 A10 1.96982 -0.00018 -0.00424 0.00583 0.00026 1.97008 A11 1.90558 -0.00262 0.01316 -0.00874 0.00553 1.91111 A12 1.81382 0.00434 0.00685 0.00712 0.01573 1.82956 A13 1.93219 0.00093 -0.00125 0.00049 -0.00052 1.93167 A14 1.92541 0.00029 0.00578 0.00612 0.01100 1.93641 A15 1.91324 -0.00274 -0.02030 -0.01113 -0.03272 1.88051 A16 2.00223 -0.00013 -0.00014 0.00548 0.00394 2.00617 A17 2.17994 0.00190 0.00538 0.02400 0.02270 2.20264 A18 2.07903 -0.00089 0.00028 0.00085 -0.00575 2.07328 A19 1.92996 -0.00211 0.00724 -0.02520 -0.01762 1.91234 A20 1.90104 -0.00048 -0.00370 0.00752 0.00400 1.90504 A21 1.92643 0.00176 -0.00270 0.00661 0.00260 1.92903 A22 1.84859 0.00086 -0.00086 0.00769 0.00678 1.85537 A23 1.94821 0.00026 0.00080 -0.00947 -0.00876 1.93944 A24 1.90745 -0.00035 -0.00071 0.01377 0.01354 1.92099 A25 1.90096 0.00440 -0.00255 0.02197 0.01856 1.91952 A26 1.94056 -0.00333 0.00821 -0.03653 -0.02803 1.91253 A27 1.90704 -0.00148 -0.00399 0.00479 0.00060 1.90764 A28 1.94977 -0.00044 -0.00010 -0.01076 -0.01096 1.93880 A29 1.91212 -0.00073 -0.00081 0.01395 0.01342 1.92554 A30 1.85258 0.00141 -0.00069 0.00690 0.00617 1.85875 A31 1.92010 -0.00172 -0.00011 -0.00225 -0.00373 1.91637 A32 1.91481 0.00217 0.00393 0.02158 0.02599 1.94080 A33 1.88263 0.00353 0.01094 0.01095 0.02219 1.90482 A34 2.01892 -0.00054 -0.00750 -0.00742 -0.01428 2.00464 A35 1.85606 -0.00196 0.00034 -0.00874 -0.00875 1.84732 A36 1.86518 -0.00125 -0.00559 -0.01426 -0.02111 1.84407 A37 1.91935 -0.00107 0.00115 -0.00612 -0.00595 1.91341 A38 1.91614 0.00189 0.00502 0.02314 0.02878 1.94492 A39 1.92423 0.00191 0.00310 -0.00299 -0.00011 1.92412 A40 2.02184 -0.00041 -0.00819 -0.00953 -0.01722 2.00462 A41 1.85239 -0.00210 0.00200 -0.01232 -0.01022 1.84217 A42 1.82562 -0.00015 -0.00265 0.00703 0.00367 1.82929 A43 1.99979 0.00076 0.00275 0.00687 0.00962 2.00941 A44 1.88798 -0.00049 -0.00136 -0.00481 -0.00589 1.88210 A45 1.87136 0.00069 -0.00095 0.00678 0.00611 1.87746 A46 1.89669 -0.00004 -0.00065 0.00001 -0.00076 1.89594 A47 1.90719 -0.00055 -0.00112 -0.00649 -0.00772 1.89947 A48 1.89869 -0.00042 0.00132 -0.00272 -0.00177 1.89692 A49 1.90594 0.00256 -0.00137 0.01190 0.01067 1.91661 A50 1.91073 0.00189 -0.00236 0.01098 0.00866 1.91939 D1 -3.11704 -0.00286 -0.00217 -0.02956 -0.03109 3.13505 D2 0.99169 -0.00143 -0.00449 -0.02222 -0.02636 0.96533 D3 -1.06021 0.00110 0.00599 0.00138 0.00732 -1.05289 D4 -0.18887 0.00140 0.01517 0.12302 0.13797 -0.05089 D5 -2.36332 0.00283 0.01284 0.13036 0.14270 -2.22062 D6 1.86797 0.00536 0.02332 0.15396 0.17638 2.04435 D7 -0.00432 -0.00021 -0.00146 0.00604 0.00483 0.00050 D8 2.91045 0.00412 0.01762 0.16008 0.18046 3.09091 D9 -2.91828 -0.00439 -0.01879 -0.15384 -0.17478 -3.09305 D10 -0.00351 -0.00006 0.00029 0.00020 0.00086 -0.00265 D11 -3.11106 -0.00065 0.00231 0.04036 0.04239 -3.06867 D12 1.14755 -0.00022 0.00128 0.04090 0.04184 1.18938 D13 -0.94666 -0.00056 0.00647 0.01523 0.02095 -0.92571 D14 0.95234 0.00142 0.00115 0.05329 0.05492 1.00727 D15 -1.07223 0.00185 0.00011 0.05382 0.05437 -1.01786 D16 3.11675 0.00151 0.00530 0.02815 0.03348 -3.13295 D17 -1.15524 0.00172 0.01565 0.03462 0.04978 -1.10546 D18 3.10337 0.00215 0.01461 0.03515 0.04922 -3.13059 D19 1.00917 0.00181 0.01980 0.00949 0.02834 1.03751 D20 1.05275 -0.00191 -0.00822 -0.02135 -0.02916 1.02359 D21 -1.18719 -0.00154 -0.00137 -0.02617 -0.02728 -1.21448 D22 3.07036 -0.00318 -0.00222 -0.02684 -0.02918 3.04119 D23 -3.09955 0.00057 -0.00665 -0.01362 -0.01930 -3.11885 D24 0.94369 0.00094 0.00020 -0.01844 -0.01742 0.92627 D25 -1.08194 -0.00070 -0.00066 -0.01911 -0.01931 -1.10126 D26 -0.97559 0.00036 -0.02336 -0.00657 -0.02876 -1.00435 D27 3.06765 0.00073 -0.01652 -0.01139 -0.02688 3.04076 D28 1.04202 -0.00091 -0.01737 -0.01206 -0.02877 1.01324 D29 3.13653 0.00226 0.00265 0.01139 0.01355 -3.13311 D30 0.20766 -0.00219 -0.01655 -0.13628 -0.15204 0.05561 D31 -0.98995 0.00141 0.00775 0.00963 0.01715 -0.97279 D32 2.36437 -0.00304 -0.01145 -0.13804 -0.14844 2.21593 D33 1.05046 -0.00070 -0.00644 -0.00349 -0.00996 1.04049 D34 -1.87842 -0.00515 -0.02564 -0.15116 -0.17555 -2.05397 D35 0.93752 0.00072 -0.00827 -0.00655 -0.01412 0.92340 D36 3.09340 0.00099 -0.00474 -0.02934 -0.03398 3.05942 D37 -1.15067 -0.00014 -0.00304 -0.03945 -0.04232 -1.19299 D38 3.11636 -0.00071 -0.00562 -0.00495 -0.01025 3.10611 D39 -1.01095 -0.00044 -0.00210 -0.02774 -0.03010 -1.04105 D40 1.02817 -0.00157 -0.00039 -0.03785 -0.03844 0.98973 D41 -1.03880 -0.00156 -0.01490 -0.00439 -0.01829 -1.05709 D42 1.11707 -0.00129 -0.01137 -0.02718 -0.03814 1.07894 D43 -3.12700 -0.00242 -0.00967 -0.03728 -0.04648 3.10971 D44 -0.95429 0.00043 0.00313 -0.00377 -0.00113 -0.95542 D45 1.28988 0.00052 -0.00284 -0.00337 -0.00642 1.28346 D46 -2.99097 0.00250 -0.00165 0.01665 0.01485 -2.97612 D47 -3.07034 -0.00203 0.00183 -0.01798 -0.01676 -3.08710 D48 -0.82617 -0.00195 -0.00414 -0.01757 -0.02205 -0.84822 D49 1.17616 0.00004 -0.00295 0.00245 -0.00078 1.17538 D50 1.08077 -0.00158 0.01413 -0.01523 -0.00172 1.07905 D51 -2.95825 -0.00149 0.00816 -0.01482 -0.00701 -2.96526 D52 -0.95591 0.00049 0.00934 0.00520 0.01426 -0.94165 D53 0.00143 0.00001 0.00076 -0.00190 -0.00123 0.00020 D54 -2.14896 0.00145 -0.00779 0.03625 0.02875 -2.12021 D55 2.08647 0.00042 -0.00635 0.02543 0.01937 2.10583 D56 2.15528 -0.00125 0.00868 -0.03627 -0.02800 2.12729 D57 0.00490 0.00018 0.00013 0.00188 0.00198 0.00688 D58 -2.04287 -0.00084 0.00157 -0.00894 -0.00740 -2.05027 D59 -2.08891 -0.00026 0.00766 -0.02388 -0.01649 -2.10540 D60 2.04389 0.00117 -0.00089 0.01427 0.01349 2.05737 D61 -0.00388 0.00015 0.00055 0.00345 0.00411 0.00023 D62 -0.06276 0.00095 0.00378 0.01542 0.01947 -0.04329 D63 -2.24764 -0.00039 0.00236 -0.00339 -0.00105 -2.24869 D64 2.01840 0.00144 0.00911 0.00147 0.01041 2.02881 D65 2.11866 0.00202 0.00304 0.03701 0.04036 2.15903 D66 -0.06622 0.00068 0.00162 0.01820 0.01985 -0.04637 D67 -2.08337 0.00251 0.00836 0.02306 0.03131 -2.05206 D68 -2.09708 -0.00125 -0.00908 0.00849 0.00005 -2.09702 D69 2.00123 -0.00259 -0.01050 -0.01032 -0.02046 1.98077 D70 -0.01592 -0.00077 -0.00375 -0.00546 -0.00900 -0.02492 D71 -2.02320 0.00208 0.00015 0.01743 0.01830 -2.00490 D72 0.03606 0.00084 0.00519 0.01576 0.02049 0.05654 D73 2.20213 -0.00161 -0.00729 -0.00595 -0.01224 2.18989 D74 2.06790 -0.00100 0.00501 -0.02269 -0.01847 2.04943 D75 -0.01005 0.00047 0.00101 -0.00661 -0.00546 -0.01552 D76 -2.15637 0.00207 0.01095 0.00691 0.01749 -2.13888 D77 -2.07056 -0.00092 -0.00356 -0.02437 -0.02777 -2.09832 D78 2.03160 -0.00152 -0.00566 -0.02976 -0.03536 1.99624 D79 -0.04327 -0.00060 -0.00470 -0.02040 -0.02466 -0.06793 D80 2.07072 -0.00040 0.00076 0.01311 0.01370 2.08441 D81 -2.03551 0.00063 0.00283 0.02185 0.02461 -2.01090 D82 0.03277 0.00002 0.00218 0.01654 0.01827 0.05104 Item Value Threshold Converged? Maximum Force 0.013677 0.000450 NO RMS Force 0.002893 0.000300 NO Maximum Displacement 0.277565 0.001800 NO RMS Displacement 0.049874 0.001200 NO Predicted change in Energy=-6.406832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615555 0.181520 0.354482 2 6 0 -1.261561 0.867828 -0.946201 3 6 0 -1.189273 -1.736998 -1.042058 4 6 0 -1.578074 -1.160204 0.302922 5 1 0 -1.827017 0.780369 1.223959 6 1 0 -1.300059 1.971156 -0.900857 7 1 0 -1.177523 -2.843956 -1.048465 8 1 0 -1.752175 -1.833966 1.125895 9 6 0 -2.179963 0.342106 -2.067490 10 1 0 -1.875434 0.784959 -3.033795 11 1 0 -3.215398 0.686502 -1.880300 12 6 0 -2.136847 -1.198499 -2.124021 13 1 0 -1.803526 -1.550606 -3.116679 14 1 0 -3.148295 -1.617237 -1.965520 15 6 0 0.193528 0.389032 -1.231690 16 6 0 0.228566 -1.164221 -1.325871 17 6 0 0.811896 -0.238973 -3.419879 18 1 0 0.905170 0.825727 -0.512271 19 1 0 0.997111 -1.652414 -0.692703 20 1 0 1.860484 -0.210390 -3.756996 21 1 0 0.062058 -0.190027 -4.222240 22 8 0 0.604907 0.872007 -2.528821 23 8 0 0.625419 -1.461238 -2.683810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512648 0.000000 3 C 2.410965 2.607591 0.000000 4 C 1.343238 2.402790 1.514209 0.000000 5 H 1.076720 2.244322 3.446547 2.162431 0.000000 6 H 2.208667 1.104931 3.712495 3.366273 2.492087 7 H 3.363575 3.714143 1.107039 2.195838 4.326833 8 H 2.162389 3.440054 2.241937 1.077753 2.617243 9 C 2.492046 1.541796 2.521042 2.870202 3.339204 10 H 3.451390 2.177557 3.286046 3.873727 4.258031 11 H 2.794415 2.173223 3.268209 3.295089 3.401887 12 C 2.884298 2.534382 1.535748 2.490732 3.901395 13 H 3.883883 3.294468 2.171658 3.449190 4.926980 14 H 3.311681 3.282427 2.169077 2.796481 4.203221 15 C 2.414908 1.558215 2.543246 2.809579 3.204053 16 C 2.834676 2.548303 1.555278 2.432474 3.809000 17 C 4.507232 3.412231 3.450042 4.518835 5.437661 18 H 2.742320 2.210156 3.351854 3.282524 3.237499 19 H 3.359454 3.393741 2.215734 2.804481 4.191387 20 H 5.398212 4.337084 4.359179 5.404513 6.276081 21 H 4.888641 3.688286 3.751334 4.910027 5.845627 22 O 3.704140 2.447122 3.498064 4.112670 4.472807 23 O 4.117261 3.464755 2.462620 3.723784 5.129318 6 7 8 9 10 6 H 0.000000 7 H 4.818932 0.000000 8 H 4.334868 2.465390 0.000000 9 C 2.188394 3.492032 3.887930 0.000000 10 H 2.507498 4.194954 4.917009 1.105713 0.000000 11 H 2.505628 4.160411 4.187003 1.107147 1.770804 12 C 3.499008 2.187385 3.333728 1.542245 2.197756 13 H 4.191200 2.518361 4.252336 2.196556 2.338141 14 H 4.174452 2.495952 3.398966 2.187942 2.920947 15 C 2.200766 3.516470 3.779641 2.516788 2.772173 16 C 3.513961 2.208065 3.222274 2.935989 3.338131 17 C 3.961124 4.045656 5.457337 3.334341 2.901593 18 H 2.515162 4.253433 4.101102 3.488645 3.753865 19 H 4.295414 2.505069 3.301338 3.995240 4.435427 20 H 4.785991 4.847814 6.287284 4.414170 3.933297 21 H 4.190186 4.318883 5.881881 3.154801 2.473232 22 O 2.736291 4.379143 5.122018 2.872128 2.532719 23 O 4.320615 2.799439 4.506188 3.391469 3.379668 11 12 13 14 15 11 H 0.000000 12 C 2.185384 0.000000 13 H 2.920046 1.104741 0.000000 14 H 2.306291 1.106116 1.771443 0.000000 15 C 3.482809 2.957559 3.362083 3.966283 0.000000 16 C 3.948855 2.496677 2.735998 3.466636 1.556499 17 C 4.409752 3.360807 2.941555 4.438231 2.359013 18 H 4.343958 3.993632 4.446002 4.950817 1.102135 19 H 4.962474 3.475111 3.705346 4.336553 2.259148 20 H 5.485525 4.429630 3.953626 5.502407 3.084676 21 H 4.122463 3.202299 2.560048 4.175653 3.048932 22 O 3.879397 3.459490 3.466292 4.538741 1.443969 23 O 4.473286 2.830637 2.468833 3.844632 2.391376 16 17 18 19 20 16 C 0.000000 17 C 2.362462 0.000000 18 H 2.253804 3.097817 0.000000 19 H 1.109007 3.077273 2.486402 0.000000 20 H 3.079500 1.101817 3.537571 3.494959 0.000000 21 H 3.060348 1.099289 3.937825 3.933259 1.857742 22 O 2.394774 1.439134 2.039307 3.146085 2.063123 23 O 1.445582 1.438925 3.166078 2.034504 2.059548 21 22 23 21 H 0.000000 22 O 2.071297 0.000000 23 O 2.073673 2.338477 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008540 0.729404 0.628286 2 6 0 -0.788974 1.306049 -0.055998 3 6 0 -0.829149 -1.298149 0.070775 4 6 0 -2.027498 -0.612177 0.692248 5 1 0 -2.741699 1.397938 1.046456 6 1 0 -0.780831 2.409526 -0.112072 7 1 0 -0.883996 -2.401973 0.134808 8 1 0 -2.779098 -1.215926 1.174052 9 6 0 -0.656503 0.693795 -1.464803 10 1 0 0.274324 1.055257 -1.939680 11 1 0 -1.489389 1.055931 -2.097997 12 6 0 -0.680130 -0.846426 -1.389451 13 1 0 0.241038 -1.279520 -1.818789 14 1 0 -1.522399 -1.247299 -1.983905 15 6 0 0.397855 0.800475 0.817996 16 6 0 0.394806 -0.755395 0.862131 17 6 0 2.356583 -0.006144 -0.220125 18 1 0 0.404024 1.291930 1.804472 19 1 0 0.445822 -1.192977 1.879881 20 1 0 3.328770 -0.008826 0.298381 21 1 0 2.412922 -0.020214 -1.317879 22 8 0 1.642355 1.174557 0.188447 23 8 0 1.625121 -1.163612 0.222293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9977812 1.1923400 1.0828524 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.4385178475 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.007263 0.008142 -0.000781 Ang= -1.25 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) = -0.112022009441 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001373684 -0.002192178 0.001634976 2 6 0.005300997 -0.000585278 0.000504502 3 6 0.005877205 -0.002204178 0.001794108 4 6 0.000126752 0.001523630 0.002621126 5 1 -0.002174294 0.000205395 0.000391949 6 1 -0.000391551 0.001071437 0.001286521 7 1 0.000631924 -0.000572017 0.000083892 8 1 -0.002210589 -0.000019276 0.000153402 9 6 -0.006968149 0.000860881 -0.001275517 10 1 0.000591725 -0.000509940 0.000309059 11 1 0.000748706 -0.000125109 -0.000607749 12 6 -0.008250755 0.001135917 -0.001724659 13 1 0.000486434 0.000217386 -0.000613594 14 1 0.000094139 0.000376755 -0.000832468 15 6 -0.001737395 0.001076167 -0.003865038 16 6 0.003052601 -0.001041635 -0.000113925 17 6 0.000096713 0.000050110 -0.000614240 18 1 0.002585967 -0.000162629 -0.000204247 19 1 -0.000185229 0.001870305 -0.000923086 20 1 -0.000551423 0.000269292 0.000243495 21 1 -0.000307422 -0.000297497 0.000433196 22 8 0.003225604 -0.002873805 0.000368386 23 8 0.001331724 0.001926266 0.000949910 ------------------------------------------------------------------- Cartesian Forces: Max 0.008250755 RMS 0.002074289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007370052 RMS 0.001194845 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.47D-03 DEPred=-6.41D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.4000D+00 1.5805D+00 Trust test= 8.54D-01 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00718 0.01247 0.01463 0.01560 Eigenvalues --- 0.01937 0.02008 0.02946 0.03150 0.03684 Eigenvalues --- 0.04015 0.04296 0.04440 0.04898 0.04985 Eigenvalues --- 0.05037 0.05319 0.05556 0.06100 0.06981 Eigenvalues --- 0.07452 0.07702 0.07883 0.07918 0.08018 Eigenvalues --- 0.08669 0.08968 0.10016 0.10390 0.10745 Eigenvalues --- 0.11781 0.12098 0.12392 0.15331 0.15992 Eigenvalues --- 0.16032 0.18514 0.19991 0.20214 0.23132 Eigenvalues --- 0.25039 0.25375 0.26474 0.27457 0.30272 Eigenvalues --- 0.32645 0.33184 0.33818 0.33855 0.33899 Eigenvalues --- 0.34333 0.34404 0.34908 0.35120 0.35150 Eigenvalues --- 0.35400 0.35608 0.35866 0.36798 0.40203 Eigenvalues --- 0.41765 0.50210 0.60623 RFO step: Lambda=-2.20408120D-03 EMin= 3.79287287D-03 Quartic linear search produced a step of 0.09090. Iteration 1 RMS(Cart)= 0.02648071 RMS(Int)= 0.00077205 Iteration 2 RMS(Cart)= 0.00070681 RMS(Int)= 0.00033820 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00033820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85849 0.00296 -0.00137 0.01072 0.00942 2.86791 R2 2.53835 -0.00133 0.00129 -0.00311 -0.00142 2.53693 R3 2.03471 0.00086 0.00057 0.00271 0.00328 2.03798 R4 2.08802 0.00114 0.00118 0.00263 0.00381 2.09183 R5 2.91357 0.00450 -0.00266 0.01990 0.01728 2.93085 R6 2.94460 0.00429 0.00014 0.01132 0.01136 2.95596 R7 2.86144 0.00298 -0.00207 0.00598 0.00418 2.86562 R8 2.09200 0.00058 -0.00006 0.00005 0.00000 2.09200 R9 2.90214 0.00737 -0.00511 0.04609 0.04091 2.94306 R10 2.93905 0.00379 0.00094 0.00816 0.00896 2.94801 R11 2.03666 0.00049 0.00019 0.00135 0.00154 2.03820 R12 2.08949 -0.00031 -0.00164 -0.00203 -0.00367 2.08582 R13 2.09221 -0.00084 -0.00018 -0.00344 -0.00362 2.08858 R14 2.91442 -0.00018 -0.00050 0.00469 0.00414 2.91856 R15 2.08766 0.00063 -0.00175 0.00071 -0.00104 2.08662 R16 2.09026 -0.00035 -0.00028 -0.00213 -0.00240 2.08785 R17 2.94136 -0.00041 0.00437 -0.00943 -0.00534 2.93602 R18 2.08273 0.00147 0.00182 0.00376 0.00558 2.08831 R19 2.72871 -0.00016 0.00047 -0.00312 -0.00262 2.72609 R20 2.09572 -0.00148 0.00107 -0.00580 -0.00473 2.09099 R21 2.73176 -0.00067 0.00111 -0.00271 -0.00160 2.73016 R22 2.08213 -0.00059 -0.00017 -0.00213 -0.00229 2.07984 R23 2.07735 -0.00012 -0.00015 -0.00077 -0.00092 2.07643 R24 2.71957 -0.00120 0.00030 -0.00490 -0.00465 2.71492 R25 2.71917 -0.00117 0.00040 -0.00481 -0.00448 2.71469 A1 1.99727 0.00012 0.00053 0.00134 0.00155 1.99882 A2 2.08057 0.00033 -0.00037 0.00282 0.00061 2.08118 A3 2.20437 -0.00045 0.00177 -0.00157 -0.00164 2.20273 A4 1.99283 -0.00027 -0.00119 -0.01269 -0.01409 1.97874 A5 1.90842 -0.00176 0.00049 -0.02061 -0.02030 1.88811 A6 1.80973 0.00149 0.00200 0.01298 0.01522 1.82495 A7 1.92792 -0.00044 0.00004 0.00185 0.00160 1.92952 A8 1.92504 -0.00023 0.00231 0.00013 0.00235 1.92739 A9 1.89466 0.00140 -0.00375 0.02057 0.01694 1.91160 A10 1.97008 0.00003 0.00002 0.00005 -0.00012 1.96996 A11 1.91111 -0.00210 0.00050 -0.02430 -0.02381 1.88731 A12 1.82956 0.00131 0.00143 0.00346 0.00524 1.83480 A13 1.93167 0.00018 -0.00005 0.00432 0.00424 1.93590 A14 1.93641 -0.00065 0.00100 -0.00908 -0.00824 1.92817 A15 1.88051 0.00132 -0.00297 0.02653 0.02351 1.90403 A16 2.00617 -0.00005 0.00036 -0.00363 -0.00360 2.00257 A17 2.20264 -0.00050 0.00206 0.00023 0.00016 2.20280 A18 2.07328 0.00056 -0.00052 0.00655 0.00390 2.07718 A19 1.91234 -0.00025 -0.00160 -0.00809 -0.00987 1.90248 A20 1.90504 0.00042 0.00036 0.01074 0.01118 1.91623 A21 1.92903 -0.00015 0.00024 -0.00848 -0.00835 1.92068 A22 1.85537 0.00006 0.00062 0.00356 0.00424 1.85961 A23 1.93944 -0.00045 -0.00080 -0.00572 -0.00659 1.93286 A24 1.92099 0.00040 0.00123 0.00876 0.00993 1.93092 A25 1.91952 -0.00080 0.00169 -0.00232 -0.00084 1.91868 A26 1.91253 0.00016 -0.00255 -0.00752 -0.01001 1.90252 A27 1.90764 0.00085 0.00005 0.01281 0.01279 1.92043 A28 1.93880 -0.00043 -0.00100 -0.00697 -0.00801 1.93079 A29 1.92554 0.00042 0.00122 0.00390 0.00512 1.93066 A30 1.85875 -0.00016 0.00056 0.00047 0.00107 1.85982 A31 1.91637 -0.00026 -0.00034 0.00161 0.00104 1.91741 A32 1.94080 0.00073 0.00236 0.00688 0.00940 1.95020 A33 1.90482 0.00180 0.00202 0.01559 0.01764 1.92246 A34 2.00464 -0.00088 -0.00130 -0.00930 -0.01057 1.99407 A35 1.84732 -0.00061 -0.00079 -0.00198 -0.00282 1.84450 A36 1.84407 -0.00069 -0.00192 -0.01230 -0.01447 1.82960 A37 1.91341 -0.00009 -0.00054 -0.00077 -0.00154 1.91187 A38 1.94492 0.00055 0.00262 0.00930 0.01201 1.95693 A39 1.92412 0.00088 -0.00001 0.00238 0.00243 1.92655 A40 2.00462 -0.00051 -0.00157 -0.00787 -0.00933 1.99529 A41 1.84217 -0.00036 -0.00093 -0.00047 -0.00139 1.84079 A42 1.82929 -0.00045 0.00033 -0.00287 -0.00267 1.82661 A43 2.00941 0.00028 0.00087 0.00327 0.00415 2.01355 A44 1.88210 -0.00022 -0.00054 -0.00239 -0.00283 1.87927 A45 1.87746 0.00015 0.00056 0.00287 0.00350 1.88096 A46 1.89594 0.00042 -0.00007 0.00334 0.00324 1.89917 A47 1.89947 0.00009 -0.00070 -0.00154 -0.00227 1.89721 A48 1.89692 -0.00079 -0.00016 -0.00620 -0.00651 1.89041 A49 1.91661 0.00083 0.00097 0.00429 0.00521 1.92183 A50 1.91939 0.00089 0.00079 0.00312 0.00378 1.92317 D1 3.13505 0.00035 -0.00283 0.01180 0.00922 -3.13892 D2 0.96533 0.00250 -0.00240 0.03479 0.03236 0.99769 D3 -1.05289 0.00091 0.00067 0.01366 0.01436 -1.03853 D4 -0.05089 0.00032 0.01254 0.07109 0.08380 0.03291 D5 -2.22062 0.00247 0.01297 0.09408 0.10694 -2.11367 D6 2.04435 0.00088 0.01603 0.07295 0.08895 2.13330 D7 0.00050 -0.00008 0.00044 -0.00505 -0.00453 -0.00403 D8 3.09091 0.00016 0.01640 0.06896 0.08546 -3.10681 D9 -3.09305 -0.00008 -0.01589 -0.06940 -0.08526 3.10487 D10 -0.00265 0.00016 0.00008 0.00461 0.00473 0.00208 D11 -3.06867 -0.00096 0.00385 -0.00454 -0.00070 -3.06937 D12 1.18938 -0.00113 0.00380 -0.01036 -0.00651 1.18288 D13 -0.92571 -0.00180 0.00190 -0.02282 -0.02079 -0.94650 D14 1.00727 0.00096 0.00499 0.02534 0.03036 1.03763 D15 -1.01786 0.00080 0.00494 0.01952 0.02454 -0.99332 D16 -3.13295 0.00012 0.00304 0.00706 0.01026 -3.12269 D17 -1.10546 0.00062 0.00452 0.01092 0.01541 -1.09005 D18 -3.13059 0.00045 0.00447 0.00510 0.00960 -3.12099 D19 1.03751 -0.00022 0.00258 -0.00736 -0.00468 1.03282 D20 1.02359 -0.00115 -0.00265 -0.02332 -0.02585 0.99774 D21 -1.21448 -0.00035 -0.00248 -0.01759 -0.01992 -1.23440 D22 3.04119 -0.00101 -0.00265 -0.01598 -0.01855 3.02264 D23 -3.11885 -0.00070 -0.00175 -0.03061 -0.03227 3.13206 D24 0.92627 0.00010 -0.00158 -0.02488 -0.02634 0.89993 D25 -1.10126 -0.00056 -0.00176 -0.02327 -0.02497 -1.12622 D26 -1.00435 -0.00048 -0.00261 -0.01519 -0.01783 -1.02218 D27 3.04076 0.00032 -0.00244 -0.00945 -0.01189 3.02887 D28 1.01324 -0.00034 -0.00262 -0.00784 -0.01052 1.00272 D29 -3.13311 -0.00049 0.00123 -0.00469 -0.00353 -3.13664 D30 0.05561 -0.00068 -0.01382 -0.07266 -0.08646 -0.03085 D31 -0.97279 -0.00180 0.00156 -0.01715 -0.01557 -0.98836 D32 2.21593 -0.00199 -0.01349 -0.08512 -0.09850 2.11743 D33 1.04049 -0.00057 -0.00091 0.00412 0.00320 1.04370 D34 -2.05397 -0.00075 -0.01596 -0.06385 -0.07972 -2.13369 D35 0.92340 0.00160 -0.00128 0.02060 0.01934 0.94274 D36 3.05942 0.00065 -0.00309 0.00545 0.00241 3.06184 D37 -1.19299 0.00104 -0.00385 0.00906 0.00524 -1.18775 D38 3.10611 0.00028 -0.00093 0.00643 0.00545 3.11156 D39 -1.04105 -0.00067 -0.00274 -0.00872 -0.01148 -1.05253 D40 0.98973 -0.00029 -0.00349 -0.00511 -0.00865 0.98107 D41 -1.05709 0.00043 -0.00166 0.01482 0.01322 -1.04387 D42 1.07894 -0.00052 -0.00347 -0.00032 -0.00371 1.07522 D43 3.10971 -0.00013 -0.00422 0.00329 -0.00089 3.10882 D44 -0.95542 0.00041 -0.00010 -0.01645 -0.01674 -0.97216 D45 1.28346 0.00008 -0.00058 -0.02032 -0.02108 1.26238 D46 -2.97612 0.00039 0.00135 -0.01680 -0.01556 -2.99168 D47 -3.08710 -0.00008 -0.00152 -0.01363 -0.01526 -3.10236 D48 -0.84822 -0.00041 -0.00200 -0.01750 -0.01959 -0.86782 D49 1.17538 -0.00010 -0.00007 -0.01398 -0.01408 1.16131 D50 1.07905 -0.00076 -0.00016 -0.03047 -0.03065 1.04840 D51 -2.96526 -0.00108 -0.00064 -0.03435 -0.03498 -3.00024 D52 -0.94165 -0.00077 0.00130 -0.03082 -0.02947 -0.97112 D53 0.00020 0.00002 -0.00011 0.00036 0.00033 0.00053 D54 -2.12021 0.00064 0.00261 0.01601 0.01865 -2.10156 D55 2.10583 0.00084 0.00176 0.01731 0.01910 2.12493 D56 2.12729 -0.00071 -0.00254 -0.01964 -0.02209 2.10520 D57 0.00688 -0.00009 0.00018 -0.00399 -0.00377 0.00311 D58 -2.05027 0.00011 -0.00067 -0.00269 -0.00332 -2.05358 D59 -2.10540 -0.00067 -0.00150 -0.01327 -0.01470 -2.12010 D60 2.05737 -0.00005 0.00123 0.00239 0.00362 2.06099 D61 0.00023 0.00015 0.00037 0.00368 0.00407 0.00430 D62 -0.04329 0.00047 0.00177 0.02334 0.02507 -0.01822 D63 -2.24869 0.00021 -0.00010 0.01758 0.01744 -2.23124 D64 2.02881 0.00126 0.00095 0.02549 0.02637 2.05518 D65 2.15903 0.00055 0.00367 0.02670 0.03035 2.18938 D66 -0.04637 0.00029 0.00180 0.02094 0.02272 -0.02364 D67 -2.05206 0.00134 0.00285 0.02885 0.03165 -2.02041 D68 -2.09702 -0.00118 0.00000 0.00524 0.00529 -2.09174 D69 1.98077 -0.00144 -0.00186 -0.00052 -0.00234 1.97843 D70 -0.02492 -0.00039 -0.00082 0.00739 0.00659 -0.01834 D71 -2.00490 0.00044 0.00166 -0.00172 0.00010 -2.00481 D72 0.05654 0.00072 0.00186 0.00701 0.00881 0.06535 D73 2.18989 -0.00097 -0.00111 -0.01107 -0.01197 2.17792 D74 2.04943 0.00010 -0.00168 -0.01898 -0.02088 2.02855 D75 -0.01552 -0.00004 -0.00050 -0.01903 -0.01952 -0.03504 D76 -2.13888 0.00094 0.00159 -0.00838 -0.00691 -2.14579 D77 -2.09832 -0.00038 -0.00252 -0.01765 -0.02014 -2.11846 D78 1.99624 -0.00085 -0.00321 -0.02227 -0.02548 1.97076 D79 -0.06793 -0.00075 -0.00224 -0.01881 -0.02092 -0.08885 D80 2.08441 -0.00013 0.00124 0.01928 0.02046 2.10487 D81 -2.01090 0.00036 0.00224 0.02418 0.02639 -1.98451 D82 0.05104 0.00046 0.00166 0.02379 0.02532 0.07635 Item Value Threshold Converged? Maximum Force 0.007370 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.148052 0.001800 NO RMS Displacement 0.026555 0.001200 NO Predicted change in Energy=-1.224144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613740 0.172706 0.356816 2 6 0 -1.249481 0.867786 -0.942180 3 6 0 -1.167828 -1.735950 -1.044566 4 6 0 -1.568451 -1.167943 0.303171 5 1 0 -1.905363 0.766704 1.208394 6 1 0 -1.290415 1.971986 -0.875871 7 1 0 -1.145294 -2.842703 -1.055516 8 1 0 -1.818825 -1.846466 1.103313 9 6 0 -2.204309 0.353105 -2.050703 10 1 0 -1.903708 0.793685 -3.017054 11 1 0 -3.233121 0.704174 -1.851127 12 6 0 -2.158410 -1.189317 -2.114813 13 1 0 -1.831206 -1.527544 -3.113701 14 1 0 -3.164613 -1.615600 -1.951972 15 6 0 0.209416 0.392752 -1.246753 16 6 0 0.254285 -1.158386 -1.323283 17 6 0 0.828830 -0.255488 -3.429989 18 1 0 0.938720 0.833795 -0.543321 19 1 0 1.026294 -1.624174 -0.681882 20 1 0 1.871333 -0.215748 -3.780614 21 1 0 0.065222 -0.228532 -4.219633 22 8 0 0.622570 0.859457 -2.547729 23 8 0 0.666533 -1.465822 -2.673395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517633 0.000000 3 C 2.409497 2.607027 0.000000 4 C 1.342486 2.407662 1.516419 0.000000 5 H 1.078454 2.250637 3.447182 2.162359 0.000000 6 H 2.204873 1.106946 3.713795 3.365501 2.484960 7 H 3.362561 3.713682 1.107037 2.197707 4.327911 8 H 2.162492 3.446064 2.247086 1.078567 2.616713 9 C 2.485450 1.550940 2.539833 2.873783 3.298809 10 H 3.442774 2.176834 3.291091 3.870953 4.225534 11 H 2.789240 2.188099 3.296996 3.304081 3.335793 12 C 2.874147 2.536315 1.557398 2.489008 3.864422 13 H 3.870740 3.285044 2.182847 3.445776 4.893830 14 H 3.306621 3.294634 2.196592 2.798892 4.153190 15 C 2.437981 1.564226 2.543432 2.828223 3.261882 16 C 2.843247 2.551847 1.560022 2.442911 3.844404 17 C 4.526521 3.430790 3.445091 4.529461 5.480446 18 H 2.786098 2.224516 3.360413 3.318044 3.340931 19 H 3.358191 3.384785 2.226702 2.812682 4.228954 20 H 5.423556 4.355484 4.362737 5.423661 6.333944 21 H 4.891196 3.697575 3.724752 4.899709 5.859794 22 O 3.729490 2.466259 3.493016 4.127779 4.528522 23 O 4.131174 3.480509 2.467981 3.734144 5.164020 6 7 8 9 10 6 H 0.000000 7 H 4.820224 0.000000 8 H 4.333239 2.471169 0.000000 9 C 2.199138 3.510712 3.864522 0.000000 10 H 2.519759 4.200731 4.894387 1.103769 0.000000 11 H 2.516461 4.191939 4.151471 1.105230 1.770519 12 C 3.504601 2.209570 3.302045 1.544436 2.193446 13 H 4.188919 2.536975 4.229074 2.192262 2.324371 14 H 4.188244 2.527263 3.346522 2.192654 2.920434 15 C 2.209304 3.512831 3.827619 2.544401 2.785679 16 C 3.519304 2.206229 3.264905 2.976311 3.366953 17 C 3.997044 4.028520 5.485628 3.387145 2.956018 18 H 2.524899 4.257006 4.183212 3.518792 3.768336 19 H 4.282188 2.517978 3.366160 4.027418 4.459145 20 H 4.818751 4.840154 6.334765 4.463972 3.981572 21 H 4.226201 4.279121 5.873764 3.192700 2.523452 22 O 2.773507 4.365551 5.158734 2.914562 2.570345 23 O 4.345027 2.792141 4.537115 3.455137 3.439420 11 12 13 14 15 11 H 0.000000 12 C 2.193135 0.000000 13 H 2.922332 1.104191 0.000000 14 H 2.322976 1.104843 1.770690 0.000000 15 C 3.509033 2.977091 3.367071 3.989346 0.000000 16 C 3.988702 2.539404 2.773291 3.506159 1.553672 17 C 4.462422 3.394897 2.965460 4.470126 2.360172 18 H 4.373948 4.019301 4.455924 4.982085 1.105088 19 H 4.993090 3.519195 3.753450 4.379144 2.248190 20 H 5.533953 4.467836 3.984266 5.537533 3.090743 21 H 4.166393 3.209037 2.550874 4.183071 3.040527 22 O 3.921189 3.481198 3.469743 4.563287 1.442584 23 O 4.537875 2.892883 2.537002 3.901354 2.387165 16 17 18 19 20 16 C 0.000000 17 C 2.362951 0.000000 18 H 2.246236 3.087307 0.000000 19 H 1.106504 3.076424 2.463428 0.000000 20 H 3.088994 1.100604 3.528650 3.507120 0.000000 21 H 3.047822 1.098800 3.925151 3.922647 1.858746 22 O 2.388847 1.436673 2.029349 3.132539 2.058029 23 O 1.444737 1.436552 3.146352 2.029932 2.059165 21 22 23 21 H 0.000000 22 O 2.071140 0.000000 23 O 2.069617 2.329087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010272 0.686653 0.680428 2 6 0 -0.797870 1.303801 0.007804 3 6 0 -0.809471 -1.302951 0.043856 4 6 0 -2.013300 -0.655677 0.700635 5 1 0 -2.785303 1.331295 1.063609 6 1 0 -0.813569 2.410630 0.004209 7 1 0 -0.845999 -2.408987 0.073555 8 1 0 -2.792065 -1.285136 1.101400 9 6 0 -0.716769 0.755689 -1.440785 10 1 0 0.201910 1.137689 -1.918709 11 1 0 -1.564774 1.141971 -2.035098 12 6 0 -0.722942 -0.788639 -1.423620 13 1 0 0.195155 -1.186501 -1.890565 14 1 0 -1.571303 -1.180888 -2.012774 15 6 0 0.421107 0.777669 0.834897 16 6 0 0.422506 -0.775983 0.842735 17 6 0 2.365136 0.001297 -0.255245 18 1 0 0.462961 1.236691 1.839271 19 1 0 0.489015 -1.226571 1.851149 20 1 0 3.350741 -0.003047 0.234544 21 1 0 2.385409 0.005843 -1.353849 22 8 0 1.657002 1.165513 0.199924 23 8 0 1.650382 -1.163532 0.187455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925508 1.1761083 1.0731707 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.5210835064 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.017230 -0.007769 -0.002599 Ang= -2.19 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) = -0.112921823152 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002608753 -0.000446130 -0.001002374 2 6 0.004631834 -0.001905389 0.001031097 3 6 0.001648542 0.001705739 -0.001613591 4 6 -0.003114529 0.000624870 -0.000539829 5 1 0.000683203 -0.000060858 0.000053906 6 1 0.000253612 -0.000350091 0.000088336 7 1 -0.000219699 0.000409041 -0.000839213 8 1 0.000684365 0.000217327 0.000271266 9 6 0.000676465 -0.000823184 0.001780378 10 1 0.000392593 0.000133519 -0.000650148 11 1 0.001133990 -0.000323634 0.000250919 12 6 0.002032971 -0.000402196 0.003236962 13 1 0.000532117 -0.000276053 -0.000209900 14 1 0.001478708 0.000164397 0.000656908 15 6 -0.005208211 0.002277522 -0.001468408 16 6 -0.003514846 -0.000876730 -0.001796063 17 6 -0.001039056 -0.000018784 -0.000488913 18 1 0.000192100 0.000238995 0.000189651 19 1 -0.000562995 0.000113556 0.000057819 20 1 -0.000040286 -0.000001407 -0.000150401 21 1 -0.000363576 0.000006977 -0.000097945 22 8 0.001322134 0.000561780 0.000339231 23 8 0.001009317 -0.000969270 0.000900314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005208211 RMS 0.001408230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005698178 RMS 0.000844788 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.00D-04 DEPred=-1.22D-03 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.6582D+00 9.2636D-01 Trust test= 7.35D-01 RLast= 3.09D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00688 0.01301 0.01548 0.01638 Eigenvalues --- 0.01950 0.02009 0.02923 0.03081 0.03671 Eigenvalues --- 0.04015 0.04316 0.04474 0.04894 0.04979 Eigenvalues --- 0.05057 0.05364 0.05548 0.06224 0.06982 Eigenvalues --- 0.07513 0.07684 0.07843 0.07940 0.08170 Eigenvalues --- 0.08585 0.08926 0.09427 0.10241 0.10627 Eigenvalues --- 0.11731 0.11912 0.12171 0.15550 0.15955 Eigenvalues --- 0.16003 0.18552 0.19981 0.20357 0.23175 Eigenvalues --- 0.25193 0.25953 0.26548 0.28745 0.30420 Eigenvalues --- 0.33166 0.33233 0.33806 0.33848 0.34168 Eigenvalues --- 0.34397 0.34592 0.34915 0.35117 0.35154 Eigenvalues --- 0.35432 0.35666 0.36266 0.39730 0.41189 Eigenvalues --- 0.42072 0.50196 0.60606 RFO step: Lambda=-5.09718757D-04 EMin= 3.79646371D-03 Quartic linear search produced a step of -0.16651. Iteration 1 RMS(Cart)= 0.01731783 RMS(Int)= 0.00014875 Iteration 2 RMS(Cart)= 0.00018906 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86791 -0.00044 -0.00157 -0.00096 -0.00251 2.86540 R2 2.53693 -0.00066 0.00024 -0.00270 -0.00249 2.53444 R3 2.03798 -0.00018 -0.00055 0.00005 -0.00050 2.03749 R4 2.09183 -0.00035 -0.00063 0.00138 0.00075 2.09257 R5 2.93085 -0.00240 -0.00288 0.00348 0.00056 2.93141 R6 2.95596 -0.00455 -0.00189 -0.01570 -0.01760 2.93836 R7 2.86562 0.00049 -0.00070 0.00043 -0.00031 2.86531 R8 2.09200 -0.00041 0.00000 -0.00009 -0.00009 2.09191 R9 2.94306 -0.00570 -0.00681 -0.00371 -0.01048 2.93257 R10 2.94801 -0.00338 -0.00149 -0.00738 -0.00884 2.93918 R11 2.03820 -0.00009 -0.00026 -0.00024 -0.00050 2.03770 R12 2.08582 0.00073 0.00061 0.00080 0.00141 2.08724 R13 2.08858 -0.00111 0.00060 -0.00314 -0.00254 2.08604 R14 2.91856 -0.00118 -0.00069 0.00080 0.00010 2.91866 R15 2.08662 0.00043 0.00017 0.00127 0.00144 2.08806 R16 2.08785 -0.00131 0.00040 -0.00296 -0.00256 2.08529 R17 2.93602 0.00044 0.00089 -0.00180 -0.00089 2.93512 R18 2.08831 0.00034 -0.00093 0.00299 0.00206 2.09037 R19 2.72609 0.00020 0.00044 -0.00079 -0.00034 2.72575 R20 2.09099 -0.00041 0.00079 -0.00185 -0.00106 2.08993 R21 2.73016 -0.00040 0.00027 -0.00226 -0.00202 2.72814 R22 2.07984 0.00001 0.00038 -0.00095 -0.00057 2.07927 R23 2.07643 0.00032 0.00015 0.00048 0.00064 2.07707 R24 2.71492 0.00069 0.00077 0.00010 0.00090 2.71582 R25 2.71469 0.00066 0.00075 -0.00017 0.00058 2.71527 A1 1.99882 -0.00018 -0.00026 0.00085 0.00060 1.99942 A2 2.08118 0.00009 -0.00010 -0.00119 -0.00108 2.08010 A3 2.20273 0.00011 0.00027 0.00016 0.00065 2.20338 A4 1.97874 -0.00027 0.00235 -0.00726 -0.00494 1.97379 A5 1.88811 -0.00105 0.00338 -0.00766 -0.00413 1.88398 A6 1.82495 0.00224 -0.00253 0.02366 0.02106 1.84601 A7 1.92952 0.00087 -0.00027 0.00329 0.00304 1.93256 A8 1.92739 -0.00027 -0.00039 0.00025 -0.00013 1.92726 A9 1.91160 -0.00155 -0.00282 -0.01202 -0.01488 1.89672 A10 1.96996 0.00005 0.00002 0.00264 0.00267 1.97263 A11 1.88731 -0.00053 0.00396 -0.00855 -0.00451 1.88279 A12 1.83480 0.00149 -0.00087 0.01473 0.01373 1.84853 A13 1.93590 0.00004 -0.00071 -0.00085 -0.00159 1.93432 A14 1.92817 0.00022 0.00137 -0.00198 -0.00063 1.92753 A15 1.90403 -0.00129 -0.00392 -0.00570 -0.00960 1.89443 A16 2.00257 -0.00023 0.00060 -0.00261 -0.00205 2.00052 A17 2.20280 -0.00006 -0.00003 0.00093 0.00115 2.20395 A18 2.07718 0.00032 -0.00065 0.00170 0.00131 2.07849 A19 1.90248 0.00000 0.00164 -0.00134 0.00034 1.90282 A20 1.91623 -0.00033 -0.00186 0.00134 -0.00050 1.91572 A21 1.92068 0.00021 0.00139 -0.00306 -0.00173 1.91895 A22 1.85961 0.00020 -0.00071 0.00329 0.00256 1.86217 A23 1.93286 -0.00015 0.00110 -0.00346 -0.00234 1.93051 A24 1.93092 0.00006 -0.00165 0.00340 0.00179 1.93271 A25 1.91868 0.00060 0.00014 0.00007 0.00023 1.91891 A26 1.90252 -0.00030 0.00167 -0.00303 -0.00136 1.90116 A27 1.92043 -0.00082 -0.00213 -0.00171 -0.00384 1.91659 A28 1.93079 -0.00009 0.00133 -0.00172 -0.00039 1.93040 A29 1.93066 0.00025 -0.00085 0.00323 0.00240 1.93306 A30 1.85982 0.00034 -0.00018 0.00312 0.00293 1.86275 A31 1.91741 -0.00011 -0.00017 -0.00169 -0.00192 1.91549 A32 1.95020 -0.00006 -0.00157 0.00540 0.00381 1.95401 A33 1.92246 0.00027 -0.00294 0.01081 0.00795 1.93042 A34 1.99407 -0.00015 0.00176 -0.00669 -0.00488 1.98919 A35 1.84450 0.00004 0.00047 -0.00164 -0.00121 1.84329 A36 1.82960 0.00005 0.00241 -0.00591 -0.00349 1.82611 A37 1.91187 0.00030 0.00026 0.00263 0.00287 1.91474 A38 1.95693 -0.00010 -0.00200 0.00375 0.00177 1.95870 A39 1.92655 -0.00033 -0.00040 -0.00028 -0.00065 1.92590 A40 1.99529 -0.00035 0.00155 -0.00790 -0.00636 1.98894 A41 1.84079 0.00040 0.00023 0.00165 0.00184 1.84263 A42 1.82661 0.00009 0.00045 0.00001 0.00047 1.82708 A43 2.01355 0.00002 -0.00069 0.00283 0.00214 2.01569 A44 1.87927 -0.00022 0.00047 -0.00372 -0.00322 1.87605 A45 1.88096 -0.00024 -0.00058 -0.00067 -0.00123 1.87973 A46 1.89917 0.00008 -0.00054 0.00286 0.00234 1.90152 A47 1.89721 0.00010 0.00038 0.00013 0.00054 1.89775 A48 1.89041 0.00028 0.00108 -0.00176 -0.00079 1.88963 A49 1.92183 -0.00041 -0.00087 0.00008 -0.00092 1.92090 A50 1.92317 -0.00037 -0.00063 -0.00144 -0.00228 1.92089 D1 -3.13892 0.00012 -0.00153 -0.00209 -0.00362 3.14065 D2 0.99769 -0.00004 -0.00539 0.00415 -0.00123 0.99646 D3 -1.03853 0.00111 -0.00239 0.00965 0.00730 -1.03123 D4 0.03291 -0.00055 -0.01395 0.00381 -0.01014 0.02276 D5 -2.11367 -0.00071 -0.01781 0.01005 -0.00775 -2.12143 D6 2.13330 0.00043 -0.01481 0.01555 0.00077 2.13407 D7 -0.00403 -0.00017 0.00075 0.00552 0.00629 0.00227 D8 -3.10681 -0.00095 -0.01423 0.00469 -0.00951 -3.11632 D9 3.10487 0.00055 0.01420 -0.00089 0.01332 3.11819 D10 0.00208 -0.00023 -0.00079 -0.00171 -0.00248 -0.00040 D11 -3.06937 -0.00055 0.00012 0.00079 0.00091 -3.06846 D12 1.18288 -0.00060 0.00108 -0.00315 -0.00209 1.18079 D13 -0.94650 -0.00060 0.00346 -0.00628 -0.00286 -0.94936 D14 1.03763 -0.00006 -0.00505 0.01296 0.00792 1.04554 D15 -0.99332 -0.00012 -0.00409 0.00902 0.00493 -0.98839 D16 -3.12269 -0.00011 -0.00171 0.00589 0.00415 -3.11854 D17 -1.09005 0.00074 -0.00257 0.01847 0.01590 -1.07415 D18 -3.12099 0.00068 -0.00160 0.01453 0.01290 -3.10808 D19 1.03282 0.00069 0.00078 0.01140 0.01213 1.04496 D20 0.99774 -0.00095 0.00430 -0.02370 -0.01946 0.97828 D21 -1.23440 -0.00061 0.00332 -0.01768 -0.01442 -1.24881 D22 3.02264 -0.00081 0.00309 -0.02040 -0.01742 3.00521 D23 3.13206 -0.00007 0.00537 -0.01795 -0.01255 3.11951 D24 0.89993 0.00027 0.00439 -0.01193 -0.00751 0.89242 D25 -1.12622 0.00007 0.00416 -0.01464 -0.01052 -1.13674 D26 -1.02218 -0.00019 0.00297 -0.02161 -0.01856 -1.04074 D27 3.02887 0.00015 0.00198 -0.01559 -0.01352 3.01535 D28 1.00272 -0.00004 0.00175 -0.01830 -0.01653 0.98619 D29 -3.13664 -0.00018 0.00059 -0.00786 -0.00725 3.13930 D30 -0.03085 0.00053 0.01440 -0.00711 0.00733 -0.02351 D31 -0.98836 -0.00047 0.00259 -0.01331 -0.01073 -0.99909 D32 2.11743 0.00024 0.01640 -0.01256 0.00385 2.12128 D33 1.04370 -0.00145 -0.00053 -0.01647 -0.01704 1.02666 D34 -2.13369 -0.00074 0.01327 -0.01572 -0.00246 -2.13616 D35 0.94274 0.00046 -0.00322 0.00907 0.00586 0.94860 D36 3.06184 0.00053 -0.00040 0.00507 0.00466 3.06649 D37 -1.18775 0.00029 -0.00087 0.00611 0.00523 -1.18252 D38 3.11156 0.00019 -0.00091 0.00596 0.00509 3.11665 D39 -1.05253 0.00025 0.00191 0.00197 0.00389 -1.04864 D40 0.98107 0.00002 0.00144 0.00300 0.00446 0.98553 D41 -1.04387 -0.00037 -0.00220 -0.00086 -0.00302 -1.04690 D42 1.07522 -0.00030 0.00062 -0.00486 -0.00423 1.07099 D43 3.10882 -0.00053 0.00015 -0.00382 -0.00366 3.10517 D44 -0.97216 0.00092 0.00279 -0.00217 0.00069 -0.97147 D45 1.26238 0.00061 0.00351 -0.00767 -0.00410 1.25828 D46 -2.99168 0.00045 0.00259 -0.00553 -0.00284 -2.99452 D47 -3.10236 -0.00017 0.00254 -0.01323 -0.01066 -3.11302 D48 -0.86782 -0.00048 0.00326 -0.01873 -0.01545 -0.88327 D49 1.16131 -0.00064 0.00234 -0.01659 -0.01419 1.14712 D50 1.04840 0.00048 0.00510 -0.00713 -0.00203 1.04637 D51 -3.00024 0.00017 0.00582 -0.01264 -0.00682 -3.00706 D52 -0.97112 0.00001 0.00491 -0.01050 -0.00556 -0.97668 D53 0.00053 0.00006 -0.00005 0.00005 -0.00001 0.00052 D54 -2.10156 0.00010 -0.00310 0.00488 0.00179 -2.09977 D55 2.12493 -0.00041 -0.00318 0.00008 -0.00309 2.12184 D56 2.10520 0.00010 0.00368 -0.00588 -0.00222 2.10297 D57 0.00311 0.00014 0.00063 -0.00105 -0.00043 0.00268 D58 -2.05358 -0.00037 0.00055 -0.00585 -0.00531 -2.05889 D59 -2.12010 0.00029 0.00245 -0.00184 0.00060 -2.11950 D60 2.06099 0.00034 -0.00060 0.00299 0.00240 2.06339 D61 0.00430 -0.00017 -0.00068 -0.00181 -0.00248 0.00181 D62 -0.01822 0.00028 -0.00417 0.01845 0.01432 -0.00390 D63 -2.23124 0.00044 -0.00290 0.01739 0.01452 -2.21672 D64 2.05518 0.00026 -0.00439 0.02038 0.01605 2.07123 D65 2.18938 -0.00002 -0.00505 0.01910 0.01406 2.20344 D66 -0.02364 0.00014 -0.00378 0.01804 0.01426 -0.00938 D67 -2.02041 -0.00004 -0.00527 0.02103 0.01579 -2.00462 D68 -2.09174 -0.00001 -0.00088 0.00746 0.00659 -2.08515 D69 1.97843 0.00015 0.00039 0.00640 0.00680 1.98522 D70 -0.01834 -0.00002 -0.00110 0.00939 0.00832 -0.01002 D71 -2.00481 0.00032 -0.00002 0.01081 0.01083 -1.99397 D72 0.06535 0.00035 -0.00147 0.01349 0.01201 0.07736 D73 2.17792 0.00022 0.00199 0.00219 0.00418 2.18210 D74 2.02855 0.00009 0.00348 -0.02512 -0.02166 2.00688 D75 -0.03504 -0.00033 0.00325 -0.02903 -0.02578 -0.06081 D76 -2.14579 -0.00015 0.00115 -0.02080 -0.01962 -2.16541 D77 -2.11846 -0.00033 0.00335 -0.02813 -0.02477 -2.14323 D78 1.97076 -0.00026 0.00424 -0.03103 -0.02681 1.94395 D79 -0.08885 -0.00058 0.00348 -0.03180 -0.02831 -0.11716 D80 2.10487 0.00033 -0.00341 0.03253 0.02910 2.13397 D81 -1.98451 0.00026 -0.00439 0.03567 0.03128 -1.95323 D82 0.07635 0.00057 -0.00422 0.03817 0.03394 0.11029 Item Value Threshold Converged? Maximum Force 0.005698 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.090167 0.001800 NO RMS Displacement 0.017307 0.001200 NO Predicted change in Energy=-2.994308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626126 0.168196 0.359124 2 6 0 -1.240749 0.866306 -0.930569 3 6 0 -1.162306 -1.733233 -1.041465 4 6 0 -1.587137 -1.171150 0.301151 5 1 0 -1.920438 0.761118 1.210193 6 1 0 -1.282155 1.970351 -0.855905 7 1 0 -1.137009 -2.839793 -1.059144 8 1 0 -1.843955 -1.851962 1.096939 9 6 0 -2.184718 0.355999 -2.050768 10 1 0 -1.871260 0.796261 -3.014030 11 1 0 -3.213594 0.708104 -1.861036 12 6 0 -2.138070 -1.186357 -2.117127 13 1 0 -1.798351 -1.522595 -3.113347 14 1 0 -3.143146 -1.614993 -1.962918 15 6 0 0.207510 0.397867 -1.248168 16 6 0 0.254088 -1.153073 -1.317768 17 6 0 0.802913 -0.262693 -3.433828 18 1 0 0.946623 0.838970 -0.553353 19 1 0 1.026358 -1.608667 -0.670359 20 1 0 1.835572 -0.217218 -3.810935 21 1 0 0.017508 -0.248073 -4.202612 22 8 0 0.614944 0.857441 -2.553280 23 8 0 0.671939 -1.468328 -2.663203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516305 0.000000 3 C 2.406701 2.603085 0.000000 4 C 1.341167 2.405898 1.516258 0.000000 5 H 1.078191 2.248534 3.444781 2.161274 0.000000 6 H 2.200539 1.107341 3.710166 3.361669 2.477582 7 H 3.361356 3.709779 1.106990 2.199406 4.327841 8 H 2.161679 3.444362 2.247558 1.078304 2.616651 9 C 2.480902 1.551237 2.535529 2.867196 3.296640 10 H 3.439873 2.177902 3.285113 3.865470 4.224655 11 H 2.782206 2.186987 3.292356 3.294240 3.332794 12 C 2.868575 2.535060 1.551850 2.480289 3.861487 13 H 3.866070 3.283639 2.177526 3.439030 4.891141 14 H 3.297422 3.292674 2.187871 2.782835 4.148440 15 C 2.449155 1.554915 2.541793 2.843056 3.271645 16 C 2.844806 2.542116 1.555346 2.451803 3.844903 17 C 4.524641 3.423083 3.427532 4.526334 5.480124 18 H 2.810976 2.219828 3.361854 3.345250 3.366926 19 H 3.354511 3.366448 2.223396 2.822341 4.223265 20 H 5.433350 4.351354 4.353796 5.434535 6.346376 21 H 4.866646 3.678493 3.686531 4.869378 5.837170 22 O 3.738923 2.465130 3.486516 4.136679 4.538851 23 O 4.134462 3.480073 2.462654 3.738868 5.166628 6 7 8 9 10 6 H 0.000000 7 H 4.816622 0.000000 8 H 4.328890 2.474727 0.000000 9 C 2.201919 3.506294 3.859958 0.000000 10 H 2.526467 4.193041 4.890183 1.104517 0.000000 11 H 2.516746 4.188414 4.144812 1.103885 1.771729 12 C 3.505435 2.203475 3.295415 1.544487 2.192349 13 H 4.190844 2.528267 4.223396 2.192594 2.322127 14 H 4.188491 2.518238 3.332683 2.193425 2.921759 15 C 2.201290 3.510827 3.843146 2.523623 2.756496 16 C 3.511287 2.201604 3.274300 2.960129 3.345790 17 C 3.997459 4.005479 5.482658 3.349861 2.906685 18 H 2.517740 4.258009 4.213301 3.504398 3.741286 19 H 4.262984 2.519322 3.379531 4.009545 4.435388 20 H 4.820569 4.825608 6.348113 4.426002 3.924640 21 H 4.220305 4.234538 5.841468 3.137695 2.463901 22 O 2.778243 4.355608 5.168283 2.888263 2.529278 23 O 4.348485 2.779607 4.540437 3.444377 3.423347 11 12 13 14 15 11 H 0.000000 12 C 2.193472 0.000000 13 H 2.923563 1.104952 0.000000 14 H 2.326398 1.103488 1.772145 0.000000 15 C 3.489385 2.960845 3.345228 3.973584 0.000000 16 C 3.972901 2.522400 2.751937 3.488665 1.553200 17 C 4.421363 3.352049 2.908029 4.423084 2.359650 18 H 4.362862 4.007826 4.434574 4.973431 1.106177 19 H 4.976177 3.505009 3.735583 4.365262 2.242890 20 H 5.491120 4.426968 3.923778 5.491500 3.097852 21 H 4.103324 3.142633 2.471487 4.107850 3.030194 22 O 3.893482 3.456360 3.435439 4.537036 1.442403 23 O 4.525229 2.876431 2.511555 3.881595 2.387614 16 17 18 19 20 16 C 0.000000 17 C 2.360444 0.000000 18 H 2.243250 3.087305 0.000000 19 H 1.105941 3.081937 2.451729 0.000000 20 H 3.097224 1.100301 3.538023 3.529048 0.000000 21 H 3.032708 1.099138 3.919440 3.917372 1.860031 22 O 2.387231 1.437149 2.027328 3.129911 2.055850 23 O 1.443669 1.436862 3.138558 2.028975 2.058302 21 22 23 21 H 0.000000 22 O 2.073496 0.000000 23 O 2.070527 2.329062 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025343 0.678658 0.659908 2 6 0 -0.800411 1.301913 0.019380 3 6 0 -0.805290 -1.301086 0.039994 4 6 0 -2.028262 -0.662475 0.668925 5 1 0 -2.805469 1.320367 1.036880 6 1 0 -0.823622 2.409000 0.024177 7 1 0 -0.834048 -2.407449 0.063692 8 1 0 -2.810767 -1.296218 1.054665 9 6 0 -0.691933 0.761322 -1.430561 10 1 0 0.236580 1.145140 -1.889371 11 1 0 -1.528985 1.148815 -2.036989 12 6 0 -0.694353 -0.783117 -1.418649 13 1 0 0.234566 -1.176898 -1.869167 14 1 0 -1.531125 -1.177522 -2.020267 15 6 0 0.415241 0.781119 0.837136 16 6 0 0.414619 -0.772050 0.846867 17 6 0 2.352323 -0.001936 -0.259444 18 1 0 0.462223 1.236849 1.843978 19 1 0 0.470704 -1.214821 1.858753 20 1 0 3.346571 -0.001839 0.211865 21 1 0 2.349862 -0.005119 -1.358574 22 8 0 1.653866 1.164877 0.205421 23 8 0 1.647880 -1.164176 0.206957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045781 1.1820902 1.0755423 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0318370125 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001020 0.003889 -0.000455 Ang= -0.46 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) = -0.113260416231 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001222300 0.000645891 -0.000160577 2 6 0.000798441 0.000675763 -0.000461440 3 6 0.000778847 -0.000169142 -0.000544195 4 6 -0.000706052 -0.000860690 -0.000020598 5 1 0.000228259 0.000047143 0.000132348 6 1 -0.000110553 -0.000086534 -0.000121780 7 1 -0.000147742 -0.000015948 -0.000272565 8 1 0.000201379 0.000054353 0.000168452 9 6 -0.000540284 -0.000437660 0.000936934 10 1 0.000018503 0.000320322 -0.000350541 11 1 0.000494877 -0.000241189 0.000113325 12 6 -0.000215807 0.000110318 0.000870345 13 1 -0.000085145 -0.000231596 -0.000287809 14 1 0.000396269 0.000189765 0.000187557 15 6 -0.000688075 0.001022556 0.000543663 16 6 -0.000949542 -0.001084140 -0.000144472 17 6 -0.000882063 0.000076938 -0.000607924 18 1 0.000110201 0.000355685 0.000154853 19 1 -0.000118115 -0.000461201 0.000169800 20 1 0.000014385 -0.000094477 -0.000342539 21 1 -0.000129923 0.000143412 -0.000051059 22 8 0.001205162 0.000689056 -0.000218524 23 8 0.001549278 -0.000648626 0.000306746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549278 RMS 0.000529174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644780 RMS 0.000274512 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.39D-04 DEPred=-2.99D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.6582D+00 3.6622D-01 Trust test= 1.13D+00 RLast= 1.22D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00380 0.00599 0.01116 0.01532 0.01603 Eigenvalues --- 0.02004 0.02075 0.02919 0.03136 0.03697 Eigenvalues --- 0.04027 0.04363 0.04565 0.04915 0.05029 Eigenvalues --- 0.05089 0.05295 0.05546 0.06669 0.06967 Eigenvalues --- 0.07493 0.07685 0.07833 0.07912 0.08186 Eigenvalues --- 0.08525 0.08839 0.09501 0.10181 0.10599 Eigenvalues --- 0.11720 0.11778 0.12132 0.15504 0.15939 Eigenvalues --- 0.16004 0.18587 0.19984 0.20782 0.23246 Eigenvalues --- 0.25240 0.26009 0.26602 0.27865 0.30352 Eigenvalues --- 0.33161 0.33252 0.33795 0.33860 0.34041 Eigenvalues --- 0.34399 0.34588 0.34916 0.35130 0.35157 Eigenvalues --- 0.35422 0.35655 0.36206 0.38930 0.41214 Eigenvalues --- 0.42618 0.50690 0.61744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.53836668D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17005 -0.17005 Iteration 1 RMS(Cart)= 0.01109322 RMS(Int)= 0.00013279 Iteration 2 RMS(Cart)= 0.00016346 RMS(Int)= 0.00004908 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86540 0.00025 -0.00043 0.00264 0.00223 2.86763 R2 2.53444 0.00083 -0.00042 0.00180 0.00140 2.53584 R3 2.03749 0.00007 -0.00008 0.00048 0.00039 2.03788 R4 2.09257 -0.00009 0.00013 -0.00010 0.00003 2.09260 R5 2.93141 -0.00034 0.00010 0.00006 0.00015 2.93156 R6 2.93836 0.00019 -0.00299 -0.00089 -0.00389 2.93447 R7 2.86531 0.00032 -0.00005 0.00262 0.00257 2.86789 R8 2.09191 0.00002 -0.00002 -0.00012 -0.00013 2.09178 R9 2.93257 -0.00056 -0.00178 -0.00061 -0.00239 2.93018 R10 2.93918 -0.00003 -0.00150 -0.00135 -0.00286 2.93632 R11 2.03770 0.00004 -0.00008 0.00023 0.00014 2.03784 R12 2.08724 0.00044 0.00024 0.00162 0.00186 2.08909 R13 2.08604 -0.00052 -0.00043 -0.00268 -0.00312 2.08292 R14 2.91866 0.00006 0.00002 -0.00005 -0.00004 2.91862 R15 2.08806 0.00030 0.00024 0.00139 0.00164 2.08970 R16 2.08529 -0.00041 -0.00044 -0.00218 -0.00262 2.08267 R17 2.93512 0.00164 -0.00015 0.00576 0.00559 2.94071 R18 2.09037 0.00031 0.00035 0.00165 0.00200 2.09237 R19 2.72575 0.00089 -0.00006 0.00170 0.00166 2.72741 R20 2.08993 0.00021 -0.00018 -0.00026 -0.00045 2.08948 R21 2.72814 0.00054 -0.00034 0.00093 0.00056 2.72870 R22 2.07927 0.00013 -0.00010 0.00017 0.00007 2.07933 R23 2.07707 0.00013 0.00011 0.00046 0.00057 2.07764 R24 2.71582 0.00057 0.00015 0.00137 0.00154 2.71736 R25 2.71527 0.00075 0.00010 0.00168 0.00176 2.71703 A1 1.99942 0.00003 0.00010 0.00118 0.00125 2.00068 A2 2.08010 -0.00001 -0.00018 -0.00035 -0.00053 2.07957 A3 2.20338 -0.00001 0.00011 -0.00076 -0.00064 2.20274 A4 1.97379 0.00007 -0.00084 -0.00026 -0.00112 1.97268 A5 1.88398 -0.00069 -0.00070 -0.01042 -0.01112 1.87286 A6 1.84601 0.00027 0.00358 0.00414 0.00771 1.85371 A7 1.93256 0.00014 0.00052 0.00131 0.00179 1.93435 A8 1.92726 -0.00006 -0.00002 0.00077 0.00075 1.92801 A9 1.89672 0.00027 -0.00253 0.00458 0.00207 1.89879 A10 1.97263 0.00011 0.00045 0.00315 0.00359 1.97622 A11 1.88279 -0.00059 -0.00077 -0.00930 -0.01006 1.87273 A12 1.84853 0.00024 0.00234 0.00047 0.00279 1.85132 A13 1.93432 0.00003 -0.00027 -0.00089 -0.00118 1.93314 A14 1.92753 -0.00008 -0.00011 -0.00063 -0.00075 1.92679 A15 1.89443 0.00030 -0.00163 0.00737 0.00576 1.90019 A16 2.00052 -0.00004 -0.00035 -0.00026 -0.00065 1.99988 A17 2.20395 -0.00009 0.00020 -0.00128 -0.00107 2.20288 A18 2.07849 0.00013 0.00022 0.00151 0.00174 2.08023 A19 1.90282 -0.00004 0.00006 0.00073 0.00079 1.90361 A20 1.91572 -0.00020 -0.00009 -0.00233 -0.00240 1.91332 A21 1.91895 0.00025 -0.00030 0.00069 0.00037 1.91932 A22 1.86217 0.00005 0.00044 0.00072 0.00116 1.86332 A23 1.93051 -0.00010 -0.00040 0.00148 0.00108 1.93159 A24 1.93271 0.00003 0.00030 -0.00130 -0.00099 1.93172 A25 1.91891 0.00022 0.00004 0.00171 0.00173 1.92064 A26 1.90116 0.00001 -0.00023 0.00152 0.00129 1.90245 A27 1.91659 -0.00022 -0.00065 -0.00337 -0.00402 1.91257 A28 1.93040 -0.00012 -0.00007 0.00175 0.00167 1.93208 A29 1.93306 0.00006 0.00041 -0.00179 -0.00136 1.93169 A30 1.86275 0.00004 0.00050 0.00013 0.00063 1.86338 A31 1.91549 -0.00021 -0.00033 -0.00012 -0.00049 1.91500 A32 1.95401 -0.00008 0.00065 -0.00016 0.00048 1.95449 A33 1.93042 0.00031 0.00135 0.00289 0.00432 1.93474 A34 1.98919 0.00026 -0.00083 0.00091 0.00011 1.98930 A35 1.84329 -0.00014 -0.00021 -0.00148 -0.00176 1.84153 A36 1.82611 -0.00012 -0.00059 -0.00203 -0.00262 1.82349 A37 1.91474 -0.00003 0.00049 0.00063 0.00109 1.91583 A38 1.95870 -0.00026 0.00030 -0.00381 -0.00351 1.95520 A39 1.92590 0.00030 -0.00011 0.00434 0.00430 1.93020 A40 1.98894 0.00027 -0.00108 0.00093 -0.00012 1.98881 A41 1.84263 -0.00015 0.00031 -0.00042 -0.00021 1.84241 A42 1.82708 -0.00011 0.00008 -0.00129 -0.00119 1.82590 A43 2.01569 -0.00013 0.00036 -0.00108 -0.00072 2.01497 A44 1.87605 0.00005 -0.00055 -0.00056 -0.00104 1.87500 A45 1.87973 -0.00013 -0.00021 -0.00144 -0.00159 1.87814 A46 1.90152 -0.00006 0.00040 0.00112 0.00157 1.90309 A47 1.89775 0.00017 0.00009 0.00259 0.00274 1.90049 A48 1.88963 0.00012 -0.00013 -0.00071 -0.00109 1.88853 A49 1.92090 0.00001 -0.00016 -0.00055 -0.00096 1.91994 A50 1.92089 0.00012 -0.00039 -0.00124 -0.00201 1.91888 D1 3.14065 -0.00006 -0.00062 0.00163 0.00103 -3.14151 D2 0.99646 0.00021 -0.00021 0.00761 0.00737 1.00383 D3 -1.03123 0.00009 0.00124 0.00519 0.00645 -1.02477 D4 0.02276 -0.00025 -0.00173 -0.00107 -0.00278 0.01998 D5 -2.12143 0.00002 -0.00132 0.00490 0.00356 -2.11786 D6 2.13407 -0.00010 0.00013 0.00249 0.00264 2.13672 D7 0.00227 -0.00009 0.00107 -0.00282 -0.00174 0.00053 D8 -3.11632 -0.00018 -0.00162 -0.00121 -0.00280 -3.11913 D9 3.11819 0.00011 0.00227 0.00011 0.00239 3.12058 D10 -0.00040 0.00002 -0.00042 0.00173 0.00132 0.00093 D11 -3.06846 -0.00029 0.00015 -0.00782 -0.00766 -3.07612 D12 1.18079 -0.00022 -0.00035 -0.00780 -0.00814 1.17265 D13 -0.94936 -0.00028 -0.00049 -0.00510 -0.00559 -0.95494 D14 1.04554 -0.00001 0.00135 -0.00128 0.00007 1.04561 D15 -0.98839 0.00006 0.00084 -0.00125 -0.00042 -0.98881 D16 -3.11854 0.00000 0.00071 0.00144 0.00214 -3.11640 D17 -1.07415 -0.00019 0.00270 -0.00603 -0.00334 -1.07749 D18 -3.10808 -0.00012 0.00219 -0.00601 -0.00383 -3.11191 D19 1.04496 -0.00018 0.00206 -0.00331 -0.00127 1.04368 D20 0.97828 -0.00008 -0.00331 -0.00722 -0.01053 0.96775 D21 -1.24881 -0.00020 -0.00245 -0.00820 -0.01066 -1.25947 D22 3.00521 -0.00020 -0.00296 -0.00740 -0.01044 2.99477 D23 3.11951 0.00014 -0.00213 -0.00451 -0.00661 3.11290 D24 0.89242 0.00002 -0.00128 -0.00548 -0.00674 0.88568 D25 -1.13674 0.00003 -0.00179 -0.00469 -0.00652 -1.14326 D26 -1.04074 0.00044 -0.00316 0.00055 -0.00258 -1.04332 D27 3.01535 0.00033 -0.00230 -0.00042 -0.00270 3.01265 D28 0.98619 0.00033 -0.00281 0.00037 -0.00248 0.98371 D29 3.13930 0.00016 -0.00123 0.00217 0.00097 3.14026 D30 -0.02351 0.00024 0.00125 0.00064 0.00191 -0.02160 D31 -0.99909 -0.00016 -0.00182 -0.00353 -0.00534 -1.00443 D32 2.12128 -0.00008 0.00066 -0.00506 -0.00439 2.11689 D33 1.02666 0.00003 -0.00290 0.00079 -0.00211 1.02454 D34 -2.13616 0.00010 -0.00042 -0.00074 -0.00117 -2.13732 D35 0.94860 0.00029 0.00100 0.00555 0.00654 0.95514 D36 3.06649 0.00029 0.00079 0.00974 0.01051 3.07700 D37 -1.18252 0.00022 0.00089 0.00887 0.00974 -1.17278 D38 3.11665 0.00004 0.00087 0.00259 0.00348 3.12014 D39 -1.04864 0.00004 0.00066 0.00678 0.00745 -1.04119 D40 0.98553 -0.00003 0.00076 0.00591 0.00668 0.99221 D41 -1.04690 0.00016 -0.00051 0.00605 0.00557 -1.04132 D42 1.07099 0.00016 -0.00072 0.01024 0.00954 1.08054 D43 3.10517 0.00009 -0.00062 0.00937 0.00877 3.11394 D44 -0.97147 0.00009 0.00012 -0.00294 -0.00283 -0.97430 D45 1.25828 0.00022 -0.00070 -0.00414 -0.00482 1.25346 D46 -2.99452 0.00011 -0.00048 -0.00531 -0.00572 -3.00024 D47 -3.11302 -0.00015 -0.00181 -0.00669 -0.00852 -3.12154 D48 -0.88327 -0.00002 -0.00263 -0.00789 -0.01051 -0.89378 D49 1.14712 -0.00012 -0.00241 -0.00906 -0.01140 1.13571 D50 1.04637 -0.00033 -0.00035 -0.00995 -0.01031 1.03605 D51 -3.00706 -0.00020 -0.00116 -0.01115 -0.01231 -3.01937 D52 -0.97668 -0.00030 -0.00095 -0.01232 -0.01320 -0.98988 D53 0.00052 0.00000 0.00000 -0.00042 -0.00041 0.00011 D54 -2.09977 -0.00008 0.00030 -0.00454 -0.00423 -2.10400 D55 2.12184 -0.00008 -0.00053 -0.00468 -0.00520 2.11664 D56 2.10297 0.00006 -0.00038 0.00189 0.00151 2.10449 D57 0.00268 -0.00003 -0.00007 -0.00223 -0.00230 0.00038 D58 -2.05889 -0.00003 -0.00090 -0.00237 -0.00328 -2.06217 D59 -2.11950 0.00007 0.00010 0.00290 0.00301 -2.11650 D60 2.06339 -0.00001 0.00041 -0.00122 -0.00081 2.06258 D61 0.00181 -0.00001 -0.00042 -0.00136 -0.00178 0.00003 D62 -0.00390 -0.00002 0.00243 0.00596 0.00840 0.00450 D63 -2.21672 0.00015 0.00247 0.00983 0.01231 -2.20440 D64 2.07123 0.00024 0.00273 0.01117 0.01394 2.08516 D65 2.20344 -0.00010 0.00239 0.00634 0.00873 2.21217 D66 -0.00938 0.00007 0.00243 0.01021 0.01264 0.00326 D67 -2.00462 0.00016 0.00269 0.01155 0.01426 -1.99036 D68 -2.08515 -0.00020 0.00112 0.00344 0.00455 -2.08060 D69 1.98522 -0.00004 0.00116 0.00731 0.00846 1.99368 D70 -0.01002 0.00005 0.00141 0.00865 0.01008 0.00006 D71 -1.99397 0.00031 0.00184 0.01332 0.01519 -1.97879 D72 0.07736 0.00014 0.00204 0.01383 0.01585 0.09321 D73 2.18210 0.00031 0.00071 0.01319 0.01390 2.19600 D74 2.00688 -0.00020 -0.00368 -0.02535 -0.02906 1.97783 D75 -0.06081 -0.00023 -0.00438 -0.02811 -0.03247 -0.09328 D76 -2.16541 -0.00041 -0.00334 -0.02836 -0.03166 -2.19708 D77 -2.14323 -0.00024 -0.00421 -0.02933 -0.03351 -2.17674 D78 1.94395 -0.00006 -0.00456 -0.02834 -0.03294 1.91102 D79 -0.11716 -0.00030 -0.00481 -0.03167 -0.03647 -0.15363 D80 2.13397 0.00039 0.00495 0.03575 0.04066 2.17463 D81 -1.95323 0.00025 0.00532 0.03514 0.04049 -1.91274 D82 0.11029 0.00034 0.00577 0.03752 0.04328 0.15357 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.053257 0.001800 NO RMS Displacement 0.011108 0.001200 NO Predicted change in Energy=-9.371504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634602 0.166117 0.353953 2 6 0 -1.234328 0.868504 -0.930257 3 6 0 -1.155796 -1.733447 -1.046333 4 6 0 -1.594614 -1.173872 0.294369 5 1 0 -1.935750 0.757263 1.204128 6 1 0 -1.276652 1.972249 -0.851586 7 1 0 -1.129502 -2.839799 -1.070153 8 1 0 -1.858521 -1.855068 1.087608 9 6 0 -2.180012 0.358544 -2.049276 10 1 0 -1.870256 0.801515 -3.013620 11 1 0 -3.206893 0.708309 -1.854072 12 6 0 -2.132852 -1.183694 -2.117521 13 1 0 -1.798836 -1.520721 -3.116361 14 1 0 -3.135858 -1.611209 -1.956761 15 6 0 0.212511 0.401791 -1.246791 16 6 0 0.260484 -1.152245 -1.312323 17 6 0 0.795072 -0.267845 -3.433792 18 1 0 0.952421 0.845964 -0.553096 19 1 0 1.025025 -1.605840 -0.654818 20 1 0 1.816794 -0.217081 -3.839067 21 1 0 -0.010675 -0.262850 -4.181797 22 8 0 0.624643 0.856127 -2.553234 23 8 0 0.696637 -1.470236 -2.651607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517485 0.000000 3 C 2.407987 2.605723 0.000000 4 C 1.341909 2.408488 1.517620 0.000000 5 H 1.078398 2.249437 3.446237 2.161785 0.000000 6 H 2.200810 1.107354 3.712778 3.363390 2.477208 7 H 3.364333 3.712421 1.106920 2.203080 4.331425 8 H 2.161846 3.446627 2.249960 1.078379 2.616069 9 C 2.471843 1.551317 2.536009 2.860710 3.286835 10 H 3.435085 2.179288 3.287355 3.862761 4.218489 11 H 2.764316 2.184058 3.289623 3.279916 3.312218 12 C 2.859795 2.535441 1.550584 2.471237 3.852210 13 H 3.862056 3.287266 2.178020 3.434399 4.886163 14 H 3.279033 3.289150 2.182766 2.763020 4.128091 15 C 2.455555 1.552855 2.543951 2.850191 3.278474 16 C 2.847087 2.542413 1.553832 2.454245 3.847362 17 C 4.520912 3.417227 3.413771 4.520030 5.478917 18 H 2.824467 2.219150 3.367673 3.359363 3.381898 19 H 3.351278 3.361982 2.219357 2.819586 4.219731 20 H 5.444298 4.353046 4.351438 5.444121 6.361191 21 H 4.836752 3.653738 3.647614 4.834758 5.809882 22 O 3.745936 2.467789 3.485198 4.141841 4.547874 23 O 4.140739 3.487317 2.465298 3.743854 5.172805 6 7 8 9 10 6 H 0.000000 7 H 4.819256 0.000000 8 H 4.329827 2.481349 0.000000 9 C 2.203308 3.505945 3.852723 0.000000 10 H 2.529304 4.193441 4.886475 1.105501 0.000000 11 H 2.515621 4.185589 4.128255 1.102236 1.771959 12 C 3.506515 2.201449 3.286160 1.544467 2.193856 13 H 4.195560 2.524865 4.217666 2.194448 2.325604 14 H 4.185598 2.514154 3.310473 2.191375 2.922317 15 C 2.200030 3.512848 3.851234 2.523890 2.760323 16 C 3.512483 2.199669 3.277775 2.963378 3.354347 17 C 3.997230 3.988198 5.477580 3.340714 2.902421 18 H 2.515230 4.264575 4.229524 3.505463 3.744817 19 H 4.259009 2.517368 3.378313 4.009437 4.443193 20 H 4.825724 4.819356 6.361058 4.416917 3.913213 21 H 4.205790 4.192227 5.806575 3.104803 2.440400 22 O 2.785006 4.351600 5.174207 2.892690 2.537609 23 O 4.357138 2.776956 4.545180 3.461553 3.446860 11 12 13 14 15 11 H 0.000000 12 C 2.191494 0.000000 13 H 2.923111 1.105819 0.000000 14 H 2.322877 1.102104 1.772142 0.000000 15 C 3.486412 2.961868 3.352143 3.970869 0.000000 16 C 3.972136 2.525350 2.762450 3.487275 1.556157 17 C 4.411815 3.338276 2.898071 4.408906 2.360246 18 H 4.360204 4.010717 4.443078 4.972122 1.107235 19 H 4.970174 3.505695 3.747083 4.359820 2.245260 20 H 5.480327 4.415627 3.910826 5.478634 3.110726 21 H 4.071519 3.100456 2.432059 4.066402 3.017585 22 O 3.897608 3.457528 3.440897 4.537058 1.443284 23 O 4.540889 2.893677 2.538884 3.897525 2.390057 16 17 18 19 20 16 C 0.000000 17 C 2.359783 0.000000 18 H 2.246785 3.092529 0.000000 19 H 1.105705 3.092864 2.454988 0.000000 20 H 3.111441 1.100337 3.560170 3.563003 0.000000 21 H 3.016360 1.099438 3.914650 3.913550 1.859892 22 O 2.388730 1.437964 2.026843 3.134577 2.055812 23 O 1.443963 1.437792 3.135914 2.028151 2.057962 21 22 23 21 H 0.000000 22 O 2.075561 0.000000 23 O 2.073536 2.329555 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028084 0.667928 0.662012 2 6 0 -0.800226 1.302609 0.035670 3 6 0 -0.797108 -1.303109 0.031048 4 6 0 -2.026938 -0.673978 0.659445 5 1 0 -2.811852 1.303555 1.042312 6 1 0 -0.828743 2.409476 0.051967 7 1 0 -0.818870 -2.409760 0.042034 8 1 0 -2.809872 -1.312506 1.036537 9 6 0 -0.699339 0.774740 -1.419583 10 1 0 0.224789 1.166704 -1.882707 11 1 0 -1.542315 1.163690 -2.013748 12 6 0 -0.697454 -0.769725 -1.421496 13 1 0 0.227901 -1.158897 -1.885285 14 1 0 -1.539371 -1.159184 -2.016584 15 6 0 0.418248 0.778889 0.843381 16 6 0 0.418174 -0.777268 0.844053 17 6 0 2.343161 -0.000467 -0.278258 18 1 0 0.470474 1.229294 1.853518 19 1 0 0.467006 -1.225691 1.853566 20 1 0 3.352029 0.001805 0.160969 21 1 0 2.306276 -0.002612 -1.377075 22 8 0 1.657393 1.164553 0.211834 23 8 0 1.657601 -1.165002 0.212775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045018 1.1819149 1.0745646 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9820899524 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003799 -0.001212 -0.000804 Ang= -0.47 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) = -0.113388542393 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000302063 0.000049730 0.000064395 2 6 -0.000648791 0.000127451 0.000028438 3 6 -0.000046829 0.000294965 0.000536686 4 6 0.000233930 -0.000181665 -0.000048535 5 1 0.000122703 -0.000034393 -0.000049548 6 1 -0.000095719 -0.000108760 -0.000219863 7 1 -0.000128023 -0.000058937 0.000070014 8 1 0.000163403 0.000036070 -0.000055476 9 6 0.000440652 -0.000111713 -0.000267728 10 1 -0.000144969 0.000055284 0.000088230 11 1 -0.000382580 0.000091266 -0.000000577 12 6 0.000366899 0.000152233 -0.000664746 13 1 -0.000252717 0.000052849 0.000128649 14 1 -0.000500077 -0.000123437 -0.000052212 15 6 0.000155581 -0.000497334 0.000507073 16 6 -0.000702604 0.000265084 -0.000273568 17 6 -0.000959599 0.000041795 -0.000346099 18 1 -0.000244434 0.000005374 -0.000146071 19 1 0.000210776 -0.000364494 0.000089132 20 1 -0.000082856 -0.000124158 -0.000195697 21 1 -0.000042320 0.000123268 0.000163158 22 8 0.000964157 -0.000095559 0.000082356 23 8 0.001271352 0.000405083 0.000561989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271352 RMS 0.000344416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684326 RMS 0.000158517 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.28D-04 DEPred=-9.37D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.6582D+00 3.8223D-01 Trust test= 1.37D+00 RLast= 1.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00332 0.00392 0.00904 0.01509 0.01598 Eigenvalues --- 0.01997 0.02065 0.02913 0.03172 0.03714 Eigenvalues --- 0.04036 0.04389 0.04586 0.04912 0.05021 Eigenvalues --- 0.05077 0.05284 0.05569 0.06718 0.06971 Eigenvalues --- 0.07469 0.07708 0.07843 0.07958 0.08216 Eigenvalues --- 0.08609 0.08819 0.10079 0.10469 0.10973 Eigenvalues --- 0.11715 0.12099 0.12475 0.15676 0.16001 Eigenvalues --- 0.16021 0.18625 0.19996 0.20697 0.23789 Eigenvalues --- 0.25231 0.26086 0.26620 0.29719 0.30921 Eigenvalues --- 0.33174 0.33656 0.33824 0.33868 0.34351 Eigenvalues --- 0.34406 0.34871 0.34923 0.35147 0.35226 Eigenvalues --- 0.35478 0.36038 0.36501 0.40778 0.42242 Eigenvalues --- 0.43862 0.50591 0.61918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.49283139D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49915 -0.41652 -0.08263 Iteration 1 RMS(Cart)= 0.01582482 RMS(Int)= 0.00030684 Iteration 2 RMS(Cart)= 0.00036163 RMS(Int)= 0.00012700 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86763 -0.00011 0.00090 0.00006 0.00100 2.86863 R2 2.53584 -0.00006 0.00049 -0.00020 0.00037 2.53621 R3 2.03788 -0.00009 0.00015 -0.00018 -0.00003 2.03785 R4 2.09260 -0.00012 0.00007 -0.00021 -0.00013 2.09247 R5 2.93156 0.00018 0.00012 0.00060 0.00071 2.93228 R6 2.93447 0.00030 -0.00340 -0.00014 -0.00355 2.93092 R7 2.86789 -0.00031 0.00126 -0.00048 0.00080 2.86869 R8 2.09178 0.00005 -0.00007 0.00014 0.00006 2.09184 R9 2.93018 0.00068 -0.00206 0.00252 0.00046 2.93064 R10 2.93632 0.00012 -0.00216 -0.00051 -0.00268 2.93364 R11 2.03784 -0.00010 0.00003 -0.00034 -0.00031 2.03754 R12 2.08909 -0.00010 0.00104 -0.00026 0.00079 2.08988 R13 2.08292 0.00039 -0.00177 0.00065 -0.00111 2.08181 R14 2.91862 0.00003 -0.00001 -0.00087 -0.00090 2.91772 R15 2.08970 -0.00021 0.00094 -0.00062 0.00031 2.09001 R16 2.08267 0.00050 -0.00152 0.00114 -0.00038 2.08229 R17 2.94071 -0.00024 0.00272 -0.00115 0.00153 2.94224 R18 2.09237 -0.00025 0.00117 -0.00017 0.00100 2.09337 R19 2.72741 0.00020 0.00080 0.00067 0.00153 2.72895 R20 2.08948 0.00035 -0.00031 0.00084 0.00053 2.09001 R21 2.72870 -0.00011 0.00011 -0.00081 -0.00076 2.72794 R22 2.07933 -0.00001 -0.00001 -0.00025 -0.00026 2.07908 R23 2.07764 -0.00008 0.00034 -0.00020 0.00014 2.07777 R24 2.71736 -0.00019 0.00084 -0.00050 0.00036 2.71772 R25 2.71703 -0.00005 0.00093 -0.00021 0.00067 2.71770 A1 2.00068 0.00004 0.00068 -0.00021 0.00044 2.00111 A2 2.07957 -0.00003 -0.00035 0.00000 -0.00034 2.07923 A3 2.20274 0.00000 -0.00027 0.00022 -0.00004 2.20270 A4 1.97268 0.00007 -0.00097 0.00023 -0.00075 1.97193 A5 1.87286 0.00026 -0.00589 -0.00040 -0.00630 1.86657 A6 1.85371 -0.00043 0.00559 0.00111 0.00665 1.86036 A7 1.93435 -0.00019 0.00115 -0.00232 -0.00121 1.93314 A8 1.92801 0.00006 0.00036 0.00089 0.00126 1.92927 A9 1.89879 0.00022 -0.00019 0.00062 0.00048 1.89927 A10 1.97622 -0.00004 0.00201 -0.00074 0.00128 1.97750 A11 1.87273 0.00022 -0.00540 -0.00028 -0.00568 1.86705 A12 1.85132 -0.00027 0.00253 0.00001 0.00250 1.85382 A13 1.93314 -0.00009 -0.00072 -0.00150 -0.00225 1.93089 A14 1.92679 0.00003 -0.00043 0.00105 0.00063 1.92741 A15 1.90019 0.00016 0.00208 0.00159 0.00371 1.90390 A16 1.99988 0.00000 -0.00049 -0.00067 -0.00120 1.99867 A17 2.20288 0.00004 -0.00044 0.00034 -0.00008 2.20280 A18 2.08023 -0.00004 0.00098 0.00036 0.00135 2.08157 A19 1.90361 0.00002 0.00042 0.00006 0.00048 1.90408 A20 1.91332 0.00004 -0.00124 0.00025 -0.00098 1.91234 A21 1.91932 -0.00004 0.00004 -0.00038 -0.00034 1.91898 A22 1.86332 -0.00006 0.00079 -0.00044 0.00035 1.86368 A23 1.93159 0.00007 0.00034 0.00067 0.00100 1.93260 A24 1.93172 -0.00004 -0.00035 -0.00015 -0.00049 1.93123 A25 1.92064 -0.00013 0.00088 -0.00067 0.00021 1.92084 A26 1.90245 0.00012 0.00053 0.00138 0.00191 1.90437 A27 1.91257 0.00012 -0.00232 0.00042 -0.00191 1.91066 A28 1.93208 0.00004 0.00080 0.00027 0.00105 1.93312 A29 1.93169 -0.00005 -0.00048 -0.00058 -0.00104 1.93065 A30 1.86338 -0.00009 0.00055 -0.00077 -0.00021 1.86316 A31 1.91500 0.00001 -0.00040 -0.00028 -0.00072 1.91428 A32 1.95449 -0.00003 0.00055 0.00138 0.00191 1.95640 A33 1.93474 0.00003 0.00281 0.00257 0.00555 1.94029 A34 1.98930 0.00007 -0.00035 -0.00122 -0.00152 1.98778 A35 1.84153 -0.00001 -0.00098 -0.00066 -0.00185 1.83969 A36 1.82349 -0.00007 -0.00160 -0.00179 -0.00337 1.82012 A37 1.91583 -0.00002 0.00078 -0.00020 0.00057 1.91639 A38 1.95520 -0.00008 -0.00160 -0.00036 -0.00199 1.95320 A39 1.93020 0.00021 0.00209 0.00481 0.00708 1.93728 A40 1.98881 0.00011 -0.00059 -0.00012 -0.00065 1.98816 A41 1.84241 -0.00012 0.00005 -0.00103 -0.00126 1.84115 A42 1.82590 -0.00010 -0.00055 -0.00296 -0.00345 1.82245 A43 2.01497 -0.00004 -0.00018 0.00044 0.00025 2.01522 A44 1.87500 0.00009 -0.00079 -0.00012 -0.00074 1.87426 A45 1.87814 -0.00011 -0.00090 -0.00200 -0.00273 1.87540 A46 1.90309 0.00002 0.00098 0.00123 0.00236 1.90545 A47 1.90049 0.00023 0.00141 0.00325 0.00480 1.90529 A48 1.88853 -0.00022 -0.00061 -0.00318 -0.00448 1.88405 A49 1.91994 0.00005 -0.00056 -0.00118 -0.00245 1.91749 A50 1.91888 0.00022 -0.00119 -0.00072 -0.00290 1.91598 D1 -3.14151 -0.00006 0.00021 -0.00187 -0.00167 3.14001 D2 1.00383 -0.00006 0.00358 0.00118 0.00472 1.00855 D3 -1.02477 -0.00023 0.00382 0.00012 0.00395 -1.02082 D4 0.01998 -0.00001 -0.00223 -0.00229 -0.00451 0.01548 D5 -2.11786 -0.00001 0.00114 0.00077 0.00189 -2.11598 D6 2.13672 -0.00018 0.00138 -0.00030 0.00111 2.13783 D7 0.00053 0.00003 -0.00035 0.00051 0.00018 0.00071 D8 -3.11913 0.00007 -0.00219 -0.00133 -0.00349 -3.12262 D9 3.12058 -0.00003 0.00229 0.00095 0.00325 3.12383 D10 0.00093 0.00002 0.00046 -0.00089 -0.00042 0.00051 D11 -3.07612 0.00009 -0.00375 -0.00223 -0.00595 -3.08207 D12 1.17265 0.00012 -0.00424 -0.00188 -0.00609 1.16656 D13 -0.95494 0.00016 -0.00302 -0.00160 -0.00462 -0.95956 D14 1.04561 -0.00006 0.00069 -0.00078 -0.00010 1.04551 D15 -0.98881 -0.00003 0.00020 -0.00043 -0.00024 -0.98905 D16 -3.11640 0.00002 0.00141 -0.00016 0.00123 -3.11517 D17 -1.07749 -0.00017 -0.00036 -0.00083 -0.00121 -1.07870 D18 -3.11191 -0.00013 -0.00085 -0.00048 -0.00135 -3.11326 D19 1.04368 -0.00009 0.00037 -0.00021 0.00012 1.04380 D20 0.96775 0.00022 -0.00686 -0.00234 -0.00920 0.95855 D21 -1.25947 0.00014 -0.00651 -0.00155 -0.00807 -1.26754 D22 2.99477 0.00024 -0.00665 -0.00182 -0.00863 2.98615 D23 3.11290 0.00007 -0.00434 -0.00084 -0.00512 3.10777 D24 0.88568 0.00000 -0.00398 -0.00005 -0.00400 0.88168 D25 -1.14326 0.00009 -0.00412 -0.00031 -0.00456 -1.14782 D26 -1.04332 0.00003 -0.00282 -0.00274 -0.00552 -1.04884 D27 3.01265 -0.00005 -0.00247 -0.00195 -0.00440 3.00825 D28 0.98371 0.00004 -0.00261 -0.00222 -0.00495 0.97875 D29 3.14026 0.00009 -0.00012 0.00132 0.00124 3.14151 D30 -0.02160 0.00005 0.00156 0.00302 0.00462 -0.01698 D31 -1.00443 0.00011 -0.00355 -0.00125 -0.00478 -1.00921 D32 2.11689 0.00007 -0.00187 0.00045 -0.00141 2.11548 D33 1.02454 0.00026 -0.00246 0.00045 -0.00200 1.02254 D34 -2.13732 0.00022 -0.00079 0.00215 0.00137 -2.13595 D35 0.95514 -0.00010 0.00375 0.00061 0.00435 0.95949 D36 3.07700 -0.00006 0.00563 0.00141 0.00700 3.08400 D37 -1.17278 -0.00003 0.00529 0.00150 0.00676 -1.16603 D38 3.12014 -0.00006 0.00216 -0.00144 0.00076 3.12090 D39 -1.04119 -0.00002 0.00404 -0.00065 0.00342 -1.03777 D40 0.99221 0.00001 0.00370 -0.00055 0.00317 0.99538 D41 -1.04132 0.00003 0.00253 -0.00005 0.00254 -1.03878 D42 1.08054 0.00007 0.00441 0.00074 0.00520 1.08573 D43 3.11394 0.00010 0.00408 0.00084 0.00495 3.11889 D44 -0.97430 -0.00019 -0.00136 -0.00299 -0.00437 -0.97868 D45 1.25346 -0.00012 -0.00275 -0.00359 -0.00632 1.24714 D46 -3.00024 -0.00015 -0.00309 -0.00443 -0.00734 -3.00757 D47 -3.12154 0.00002 -0.00513 -0.00271 -0.00789 -3.12943 D48 -0.89378 0.00009 -0.00652 -0.00331 -0.00983 -0.90361 D49 1.13571 0.00005 -0.00687 -0.00415 -0.01085 1.12486 D50 1.03605 0.00001 -0.00532 -0.00254 -0.00791 1.02815 D51 -3.01937 0.00008 -0.00671 -0.00314 -0.00985 -3.02922 D52 -0.98988 0.00004 -0.00705 -0.00398 -0.01087 -1.00075 D53 0.00011 -0.00001 -0.00021 0.00092 0.00072 0.00083 D54 -2.10400 -0.00009 -0.00196 -0.00054 -0.00249 -2.10648 D55 2.11664 0.00003 -0.00285 0.00061 -0.00222 2.11441 D56 2.10449 0.00004 0.00057 0.00117 0.00174 2.10622 D57 0.00038 -0.00004 -0.00119 -0.00029 -0.00147 -0.00109 D58 -2.06217 0.00008 -0.00207 0.00087 -0.00121 -2.06338 D59 -2.11650 -0.00001 0.00155 0.00095 0.00250 -2.11400 D60 2.06258 -0.00009 -0.00021 -0.00050 -0.00071 2.06187 D61 0.00003 0.00002 -0.00110 0.00065 -0.00045 -0.00042 D62 0.00450 -0.00009 0.00538 0.00340 0.00879 0.01329 D63 -2.20440 -0.00005 0.00735 0.00414 0.01150 -2.19290 D64 2.08516 0.00008 0.00828 0.00840 0.01676 2.10192 D65 2.21217 -0.00007 0.00552 0.00406 0.00958 2.22174 D66 0.00326 -0.00003 0.00749 0.00481 0.01229 0.01555 D67 -1.99036 0.00010 0.00842 0.00906 0.01754 -1.97281 D68 -2.08060 -0.00013 0.00281 0.00088 0.00365 -2.07695 D69 1.99368 -0.00009 0.00478 0.00163 0.00636 2.00004 D70 0.00006 0.00004 0.00572 0.00588 0.01161 0.01168 D71 -1.97879 0.00017 0.00848 0.01789 0.02641 -1.95237 D72 0.09321 0.00019 0.00890 0.01852 0.02738 0.12058 D73 2.19600 0.00023 0.00728 0.01597 0.02322 2.21922 D74 1.97783 -0.00025 -0.01629 -0.02656 -0.04288 1.93494 D75 -0.09328 -0.00026 -0.01834 -0.02824 -0.04654 -0.13983 D76 -2.19708 -0.00029 -0.01743 -0.02621 -0.04358 -2.24066 D77 -2.17674 -0.00014 -0.01877 -0.03235 -0.05101 -2.22775 D78 1.91102 -0.00017 -0.01866 -0.03360 -0.05234 1.85868 D79 -0.15363 -0.00033 -0.02054 -0.03637 -0.05685 -0.21048 D80 2.17463 0.00032 0.02270 0.03763 0.06023 2.23487 D81 -1.91274 0.00034 0.02279 0.03895 0.06183 -1.85091 D82 0.15357 0.00038 0.02441 0.04043 0.06478 0.21835 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.091380 0.001800 NO RMS Displacement 0.015858 0.001200 NO Predicted change in Energy=-7.051109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641971 0.163650 0.349771 2 6 0 -1.227909 0.869100 -0.928999 3 6 0 -1.148890 -1.732145 -1.049981 4 6 0 -1.601994 -1.176437 0.288056 5 1 0 -1.949201 0.753323 1.198773 6 1 0 -1.272548 1.972514 -0.847979 7 1 0 -1.123213 -2.838430 -1.078636 8 1 0 -1.871631 -1.858792 1.078145 9 6 0 -2.171345 0.361396 -2.051459 10 1 0 -1.860825 0.807717 -3.014490 11 1 0 -3.198116 0.709463 -1.855970 12 6 0 -2.123273 -1.180193 -2.122823 13 1 0 -1.789474 -1.516144 -3.122283 14 1 0 -3.126249 -1.607504 -1.962723 15 6 0 0.218232 0.404577 -1.242713 16 6 0 0.267871 -1.150406 -1.303674 17 6 0 0.777808 -0.273791 -3.431723 18 1 0 0.958596 0.850260 -0.549631 19 1 0 1.024930 -1.601324 -0.635287 20 1 0 1.780968 -0.218132 -3.880063 21 1 0 -0.059031 -0.279972 -4.144876 22 8 0 0.638238 0.853345 -2.549470 23 8 0 0.727465 -1.469600 -2.634374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518013 0.000000 3 C 2.407587 2.605256 0.000000 4 C 1.342102 2.409437 1.518045 0.000000 5 H 1.078382 2.249684 3.446004 2.161927 0.000000 6 H 2.200697 1.107285 3.712223 3.363778 2.476586 7 H 3.364809 3.712025 1.106953 2.204382 4.332382 8 H 2.161838 3.447376 2.251070 1.078217 2.616049 9 C 2.466830 1.551693 2.535998 2.856996 3.281305 10 H 3.432343 2.180281 3.288928 3.861434 4.214541 11 H 2.754050 2.183226 3.287916 3.271249 3.300479 12 C 2.855046 2.535053 1.550827 2.466594 3.847309 13 H 3.859874 3.288653 2.179779 3.432341 4.883392 14 H 3.269204 3.287225 2.181417 2.752304 4.117524 15 C 2.460570 1.550974 2.543963 2.855885 3.283327 16 C 2.847475 2.540894 1.552415 2.455744 3.847314 17 C 4.510696 3.404809 3.392883 4.507215 5.471108 18 H 2.836073 2.219252 3.370558 3.371327 3.394348 19 H 3.346316 3.356270 2.216885 2.816705 4.213501 20 H 5.454702 4.352493 4.345764 5.453073 6.375928 21 H 4.785849 3.609502 3.588171 4.778627 5.761512 22 O 3.752417 2.471573 3.482392 4.146108 4.555674 23 O 4.145703 3.493037 2.469805 3.748723 5.176769 6 7 8 9 10 6 H 0.000000 7 H 4.818784 0.000000 8 H 4.329868 2.484255 0.000000 9 C 2.202704 3.504832 3.848829 0.000000 10 H 2.529149 4.193565 4.884675 1.105918 0.000000 11 H 2.513793 4.182943 4.118801 1.101647 1.772053 12 C 3.505499 2.200045 3.281771 1.543988 2.194478 13 H 4.196476 2.523655 4.215181 2.194914 2.327454 14 H 4.182750 2.511761 3.299105 2.190042 2.922466 15 C 2.199242 3.513330 3.857038 2.523096 2.761194 16 C 3.511862 2.198904 3.279076 2.965552 3.360429 17 C 3.990686 3.965888 5.465406 3.317543 2.882034 18 H 2.515248 4.268513 4.242499 3.505854 3.745194 19 H 4.253935 2.518234 3.375234 4.009238 4.448783 20 H 4.828709 4.811260 6.373153 4.393225 3.881268 21 H 4.173230 4.132798 5.749621 3.042304 2.388995 22 O 2.792618 4.346868 5.178293 2.895476 2.542368 23 O 4.363417 2.778313 4.548578 3.477849 3.468416 11 12 13 14 15 11 H 0.000000 12 C 2.190273 0.000000 13 H 2.922524 1.105986 0.000000 14 H 2.320538 1.101901 1.771974 0.000000 15 C 3.484318 2.961205 3.354525 3.968934 0.000000 16 C 3.972053 2.527739 2.770157 3.487597 1.556969 17 C 4.388366 3.309238 2.868821 4.379316 2.359041 18 H 4.359427 4.011931 4.446380 4.972262 1.107761 19 H 4.966279 3.507321 3.756764 4.358258 2.245745 20 H 5.454234 4.388230 3.873903 5.448608 3.128183 21 H 4.008981 3.026581 2.359715 3.991486 2.994667 22 O 3.901186 3.455901 3.440404 4.535572 1.444096 23 O 4.556799 2.910696 2.564216 3.914236 2.389263 16 17 18 19 20 16 C 0.000000 17 C 2.357346 0.000000 18 H 2.246852 3.098811 0.000000 19 H 1.105987 3.105393 2.453977 0.000000 20 H 3.129917 1.100199 3.592984 3.607408 0.000000 21 H 2.989473 1.099511 3.903687 3.903608 1.859986 22 O 2.388346 1.438153 2.025339 3.136723 2.055328 23 O 1.443563 1.438145 3.127511 2.025385 2.056158 21 22 23 21 H 0.000000 22 O 2.077477 0.000000 23 O 2.077356 2.326208 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031453 0.655517 0.663395 2 6 0 -0.800865 1.301359 0.052737 3 6 0 -0.789415 -1.303650 0.018818 4 6 0 -2.026503 -0.686461 0.645836 5 1 0 -2.818508 1.284624 1.047682 6 1 0 -0.834549 2.407789 0.080273 7 1 0 -0.806243 -2.410469 0.014913 8 1 0 -2.808874 -1.331177 1.012972 9 6 0 -0.700084 0.790352 -1.408929 10 1 0 0.221500 1.191937 -1.869870 11 1 0 -1.546037 1.182065 -1.995911 12 6 0 -0.692657 -0.753501 -1.427916 13 1 0 0.232060 -1.135306 -1.899433 14 1 0 -1.535502 -1.138274 -2.024363 15 6 0 0.418987 0.774022 0.852360 16 6 0 0.419508 -0.782911 0.841817 17 6 0 2.326011 0.001405 -0.301499 18 1 0 0.474837 1.215829 1.866669 19 1 0 0.459851 -1.238038 1.849011 20 1 0 3.353962 0.005145 0.090600 21 1 0 2.238114 0.001381 -1.397491 22 8 0 1.660727 1.162330 0.225693 23 8 0 1.667800 -1.163867 0.224959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043474 1.1830382 1.0761565 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0716147866 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004587 -0.000408 -0.000865 Ang= -0.54 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) = -0.113489225584 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001273513 -0.000021993 0.000237321 2 6 -0.001969256 0.000273032 -0.000064359 3 6 -0.001170291 0.000103526 0.000491327 4 6 0.001008525 0.000110969 -0.000001991 5 1 0.000007637 -0.000036232 -0.000104193 6 1 0.000028579 -0.000016202 -0.000159552 7 1 -0.000003631 -0.000085976 0.000247727 8 1 0.000037257 -0.000037578 -0.000130272 9 6 0.000811413 0.000216832 -0.000813531 10 1 -0.000280731 -0.000018035 0.000293374 11 1 -0.000715050 0.000250718 -0.000053533 12 6 0.000618316 -0.000087143 -0.001133750 13 1 -0.000317675 0.000063748 0.000348201 14 1 -0.000711472 -0.000251935 -0.000157231 15 6 0.000959817 -0.000923536 0.000723850 16 6 -0.000202913 0.000442138 0.000045610 17 6 -0.000704733 0.000001088 -0.000388760 18 1 -0.000491746 0.000022973 -0.000243094 19 1 0.000288532 -0.000364442 0.000026631 20 1 -0.000119297 -0.000089693 -0.000126199 21 1 0.000025498 0.000049104 0.000194545 22 8 0.000703694 -0.000181490 0.000423847 23 8 0.000924016 0.000580126 0.000344029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969256 RMS 0.000522225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001565 RMS 0.000269852 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.01D-04 DEPred=-7.05D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.6582D+00 5.3005D-01 Trust test= 1.43D+00 RLast= 1.77D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00384 0.00839 0.01460 0.01587 Eigenvalues --- 0.01992 0.02081 0.02906 0.03157 0.03699 Eigenvalues --- 0.04031 0.04411 0.04603 0.04911 0.05021 Eigenvalues --- 0.05097 0.05309 0.05552 0.06736 0.06974 Eigenvalues --- 0.07490 0.07715 0.07839 0.07960 0.08235 Eigenvalues --- 0.08604 0.08784 0.10110 0.10445 0.11257 Eigenvalues --- 0.11681 0.12071 0.13620 0.15697 0.16001 Eigenvalues --- 0.16112 0.18599 0.20034 0.20672 0.23926 Eigenvalues --- 0.25557 0.26067 0.26631 0.29965 0.31485 Eigenvalues --- 0.33167 0.33637 0.33845 0.33849 0.34393 Eigenvalues --- 0.34474 0.34903 0.35020 0.35151 0.35258 Eigenvalues --- 0.35452 0.35986 0.36883 0.40850 0.42288 Eigenvalues --- 0.48796 0.52023 0.62567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.40317556D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.52581 -1.99785 0.23184 0.24020 Iteration 1 RMS(Cart)= 0.02152021 RMS(Int)= 0.00061252 Iteration 2 RMS(Cart)= 0.00071991 RMS(Int)= 0.00023844 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86863 -0.00027 0.00107 -0.00050 0.00062 2.86925 R2 2.53621 -0.00017 0.00049 0.00007 0.00067 2.53688 R3 2.03785 -0.00010 -0.00011 -0.00011 -0.00022 2.03763 R4 2.09247 -0.00003 -0.00039 0.00007 -0.00032 2.09215 R5 2.93228 0.00051 0.00088 0.00070 0.00157 2.93384 R6 2.93092 0.00068 0.00064 0.00000 0.00064 2.93155 R7 2.86869 -0.00048 0.00008 0.00092 0.00106 2.86974 R8 2.09184 0.00008 0.00018 0.00009 0.00027 2.09210 R9 2.93064 0.00100 0.00435 -0.00519 -0.00086 2.92978 R10 2.93364 0.00046 -0.00062 0.00025 -0.00040 2.93323 R11 2.03754 -0.00008 -0.00042 0.00008 -0.00033 2.03720 R12 2.08988 -0.00034 -0.00001 -0.00022 -0.00023 2.08965 R13 2.08181 0.00074 0.00038 0.00080 0.00118 2.08299 R14 2.91772 0.00047 -0.00139 0.00167 0.00025 2.91796 R15 2.09001 -0.00043 -0.00064 -0.00061 -0.00125 2.08876 R16 2.08229 0.00072 0.00127 0.00025 0.00152 2.08381 R17 2.94224 -0.00043 -0.00008 0.00233 0.00226 2.94451 R18 2.09337 -0.00047 0.00008 -0.00067 -0.00059 2.09278 R19 2.72895 -0.00012 0.00164 0.00025 0.00195 2.73090 R20 2.09001 0.00036 0.00128 0.00037 0.00165 2.09166 R21 2.72794 -0.00005 -0.00093 0.00059 -0.00036 2.72758 R22 2.07908 -0.00006 -0.00029 -0.00022 -0.00051 2.07856 R23 2.07777 -0.00015 -0.00021 0.00000 -0.00021 2.07757 R24 2.71772 -0.00019 -0.00040 0.00111 0.00067 2.71839 R25 2.71770 -0.00019 0.00005 0.00075 0.00069 2.71839 A1 2.00111 0.00007 -0.00007 -0.00007 -0.00013 2.00098 A2 2.07923 -0.00006 -0.00002 0.00009 0.00007 2.07930 A3 2.20270 -0.00001 0.00009 0.00001 0.00010 2.20280 A4 1.97193 0.00010 0.00057 0.00088 0.00154 1.97347 A5 1.86657 0.00069 -0.00337 0.00203 -0.00137 1.86519 A6 1.86036 -0.00095 0.00145 -0.00382 -0.00241 1.85795 A7 1.93314 -0.00025 -0.00343 0.00189 -0.00156 1.93158 A8 1.92927 0.00009 0.00160 -0.00118 0.00044 1.92971 A9 1.89927 0.00032 0.00332 0.00008 0.00342 1.90268 A10 1.97750 -0.00002 -0.00038 0.00059 0.00028 1.97779 A11 1.86705 0.00057 -0.00284 0.00200 -0.00084 1.86620 A12 1.85382 -0.00071 -0.00081 -0.00228 -0.00313 1.85069 A13 1.93089 -0.00012 -0.00250 0.00004 -0.00251 1.92838 A14 1.92741 0.00003 0.00146 -0.00032 0.00119 1.92861 A15 1.90390 0.00027 0.00525 -0.00007 0.00519 1.90909 A16 1.99867 0.00011 -0.00104 0.00100 -0.00001 1.99866 A17 2.20280 0.00006 0.00010 -0.00042 -0.00031 2.20248 A18 2.08157 -0.00017 0.00092 -0.00054 0.00038 2.08196 A19 1.90408 0.00007 0.00027 0.00103 0.00128 1.90537 A20 1.91234 0.00012 -0.00025 -0.00100 -0.00127 1.91107 A21 1.91898 -0.00018 -0.00028 0.00053 0.00030 1.91928 A22 1.86368 -0.00013 -0.00062 -0.00152 -0.00214 1.86154 A23 1.93260 0.00017 0.00159 0.00142 0.00296 1.93555 A24 1.93123 -0.00005 -0.00071 -0.00051 -0.00120 1.93003 A25 1.92084 -0.00018 -0.00056 0.00039 -0.00012 1.92072 A26 1.90437 0.00007 0.00264 -0.00042 0.00220 1.90656 A27 1.91066 0.00021 -0.00010 -0.00170 -0.00181 1.90885 A28 1.93312 0.00016 0.00090 0.00233 0.00319 1.93632 A29 1.93065 -0.00011 -0.00153 0.00042 -0.00110 1.92955 A30 1.86316 -0.00014 -0.00132 -0.00111 -0.00242 1.86074 A31 1.91428 0.00009 -0.00041 0.00018 -0.00017 1.91411 A32 1.95640 -0.00012 0.00177 -0.00185 -0.00015 1.95625 A33 1.94029 -0.00005 0.00452 0.00187 0.00667 1.94696 A34 1.98778 0.00015 -0.00120 0.00214 0.00100 1.98878 A35 1.83969 0.00000 -0.00170 -0.00084 -0.00296 1.83672 A36 1.82012 -0.00008 -0.00306 -0.00142 -0.00439 1.81573 A37 1.91639 -0.00008 -0.00034 -0.00006 -0.00034 1.91605 A38 1.95320 -0.00005 -0.00181 -0.00194 -0.00383 1.94937 A39 1.93728 0.00023 0.00894 0.00436 0.01359 1.95087 A40 1.98816 0.00014 0.00059 0.00102 0.00169 1.98985 A41 1.84115 -0.00013 -0.00227 -0.00088 -0.00364 1.83752 A42 1.82245 -0.00010 -0.00482 -0.00229 -0.00697 1.81547 A43 2.01522 -0.00002 0.00021 -0.00011 0.00008 2.01531 A44 1.87426 0.00011 0.00014 -0.00002 0.00041 1.87467 A45 1.87540 -0.00003 -0.00312 -0.00074 -0.00351 1.87190 A46 1.90545 0.00007 0.00229 0.00150 0.00410 1.90954 A47 1.90529 0.00015 0.00591 0.00132 0.00749 1.91278 A48 1.88405 -0.00031 -0.00613 -0.00219 -0.00968 1.87437 A49 1.91749 0.00016 -0.00306 -0.00112 -0.00567 1.91182 A50 1.91598 0.00021 -0.00292 -0.00118 -0.00583 1.91015 D1 3.14001 -0.00005 -0.00216 0.00036 -0.00187 3.13814 D2 1.00855 -0.00028 0.00402 -0.00396 0.00007 1.00862 D3 -1.02082 -0.00052 0.00123 -0.00318 -0.00203 -1.02285 D4 0.01548 0.00019 -0.00312 -0.00118 -0.00435 0.01112 D5 -2.11598 -0.00004 0.00306 -0.00550 -0.00241 -2.11839 D6 2.13783 -0.00028 0.00026 -0.00472 -0.00451 2.13332 D7 0.00071 0.00007 -0.00042 0.00078 0.00033 0.00104 D8 -3.12262 0.00029 -0.00171 -0.00205 -0.00375 -3.12637 D9 3.12383 -0.00019 0.00063 0.00244 0.00302 3.12685 D10 0.00051 0.00003 -0.00066 -0.00038 -0.00106 -0.00055 D11 -3.08207 0.00031 -0.00568 0.00014 -0.00552 -3.08759 D12 1.16656 0.00036 -0.00495 0.00195 -0.00296 1.16359 D13 -0.95956 0.00046 -0.00373 0.00289 -0.00084 -0.96041 D14 1.04551 -0.00012 -0.00209 -0.00344 -0.00556 1.03995 D15 -0.98905 -0.00007 -0.00135 -0.00164 -0.00301 -0.99206 D16 -3.11517 0.00003 -0.00013 -0.00069 -0.00089 -3.11606 D17 -1.07870 -0.00028 -0.00409 -0.00322 -0.00736 -1.08606 D18 -3.11326 -0.00023 -0.00335 -0.00142 -0.00481 -3.11807 D19 1.04380 -0.00013 -0.00213 -0.00047 -0.00268 1.04112 D20 0.95855 0.00048 -0.00439 0.00478 0.00047 0.95903 D21 -1.26754 0.00030 -0.00383 0.00323 -0.00060 -1.26815 D22 2.98615 0.00050 -0.00405 0.00497 0.00068 2.98683 D23 3.10777 0.00005 -0.00168 0.00270 0.00108 3.10885 D24 0.88168 -0.00013 -0.00112 0.00115 0.00000 0.88168 D25 -1.14782 0.00008 -0.00135 0.00289 0.00129 -1.14653 D26 -1.04884 0.00001 -0.00275 0.00435 0.00165 -1.04719 D27 3.00825 -0.00017 -0.00219 0.00279 0.00058 3.00882 D28 0.97875 0.00003 -0.00242 0.00453 0.00186 0.98061 D29 3.14151 0.00007 0.00318 -0.00106 0.00215 -3.13953 D30 -0.01698 -0.00013 0.00438 0.00155 0.00592 -0.01106 D31 -1.00921 0.00031 -0.00220 0.00076 -0.00142 -1.01063 D32 2.11548 0.00011 -0.00100 0.00337 0.00235 2.11783 D33 1.02254 0.00054 0.00204 0.00053 0.00263 1.02517 D34 -2.13595 0.00034 0.00323 0.00314 0.00639 -2.12956 D35 0.95949 -0.00038 0.00214 -0.00148 0.00068 0.96017 D36 3.08400 -0.00025 0.00461 0.00139 0.00599 3.08999 D37 -1.16603 -0.00027 0.00446 -0.00115 0.00330 -1.16273 D38 3.12090 -0.00010 -0.00171 0.00059 -0.00107 3.11983 D39 -1.03777 0.00003 0.00076 0.00346 0.00423 -1.03354 D40 0.99538 0.00001 0.00061 0.00093 0.00154 0.99693 D41 -1.03878 0.00003 0.00197 0.00018 0.00222 -1.03656 D42 1.08573 0.00016 0.00444 0.00304 0.00752 1.09325 D43 3.11889 0.00014 0.00429 0.00051 0.00483 3.12372 D44 -0.97868 -0.00035 -0.00551 0.00207 -0.00352 -0.98219 D45 1.24714 -0.00027 -0.00638 0.00190 -0.00447 1.24268 D46 -3.00757 -0.00028 -0.00781 0.00061 -0.00693 -3.01451 D47 -3.12943 0.00012 -0.00546 0.00298 -0.00258 -3.13200 D48 -0.90361 0.00020 -0.00633 0.00281 -0.00353 -0.90714 D49 1.12486 0.00018 -0.00776 0.00152 -0.00600 1.11886 D50 1.02815 0.00008 -0.00671 0.00318 -0.00362 1.02452 D51 -3.02922 0.00016 -0.00758 0.00301 -0.00457 -3.03379 D52 -1.00075 0.00014 -0.00902 0.00172 -0.00704 -1.00779 D53 0.00083 -0.00003 0.00130 -0.00106 0.00023 0.00106 D54 -2.10648 -0.00010 -0.00223 -0.00231 -0.00453 -2.11101 D55 2.11441 0.00004 -0.00020 -0.00266 -0.00284 2.11157 D56 2.10622 0.00005 0.00247 0.00149 0.00395 2.11017 D57 -0.00109 -0.00002 -0.00105 0.00024 -0.00081 -0.00190 D58 -2.06338 0.00012 0.00098 -0.00011 0.00088 -2.06249 D59 -2.11400 -0.00004 0.00225 0.00018 0.00240 -2.11160 D60 2.06187 -0.00011 -0.00127 -0.00107 -0.00236 2.05952 D61 -0.00042 0.00003 0.00076 -0.00142 -0.00066 -0.00108 D62 0.01329 -0.00014 0.00601 -0.00383 0.00217 0.01546 D63 -2.19290 -0.00012 0.00825 -0.00197 0.00627 -2.18663 D64 2.10192 0.00002 0.01513 0.00081 0.01601 2.11793 D65 2.22174 -0.00011 0.00712 -0.00450 0.00260 2.22435 D66 0.01555 -0.00008 0.00936 -0.00265 0.00671 0.02226 D67 -1.97281 0.00005 0.01624 0.00013 0.01645 -1.95636 D68 -2.07695 -0.00013 0.00184 -0.00566 -0.00395 -2.08090 D69 2.00004 -0.00010 0.00408 -0.00380 0.00015 2.00019 D70 0.01168 0.00003 0.01096 -0.00102 0.00989 0.02157 D71 -1.95237 0.00006 0.03053 0.01545 0.04597 -1.90641 D72 0.12058 0.00014 0.03141 0.01615 0.04752 0.16811 D73 2.21922 0.00028 0.02787 0.01752 0.04528 2.26450 D74 1.93494 -0.00025 -0.04651 -0.01275 -0.05925 1.87569 D75 -0.13983 -0.00020 -0.04950 -0.01447 -0.06389 -0.20372 D76 -2.24066 -0.00025 -0.04683 -0.01414 -0.06090 -2.30155 D77 -2.22775 -0.00009 -0.05607 -0.02357 -0.07938 -2.30713 D78 1.85868 -0.00018 -0.05787 -0.02438 -0.08238 1.77629 D79 -0.21048 -0.00023 -0.06272 -0.02554 -0.08807 -0.29855 D80 2.23487 0.00021 0.06572 0.02332 0.08888 2.32374 D81 -1.85091 0.00026 0.06771 0.02354 0.09147 -1.75945 D82 0.21835 0.00026 0.07026 0.02482 0.09497 0.31331 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.124452 0.001800 NO RMS Displacement 0.021622 0.001200 NO Predicted change in Energy=-4.517546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645282 0.163496 0.343672 2 6 0 -1.222971 0.870355 -0.932008 3 6 0 -1.143812 -1.731277 -1.055795 4 6 0 -1.605479 -1.176884 0.280495 5 1 0 -1.955209 0.752284 1.192161 6 1 0 -1.268849 1.973641 -0.852248 7 1 0 -1.120391 -2.837691 -1.086711 8 1 0 -1.877198 -1.859706 1.069226 9 6 0 -2.161319 0.362924 -2.059990 10 1 0 -1.850411 0.813154 -3.020935 11 1 0 -3.189694 0.709470 -1.866733 12 6 0 -2.112642 -1.178716 -2.132691 13 1 0 -1.778934 -1.516833 -3.130720 14 1 0 -3.116986 -1.605672 -1.974708 15 6 0 0.226196 0.405558 -1.232751 16 6 0 0.275932 -1.150628 -1.293495 17 6 0 0.754653 -0.276346 -3.424552 18 1 0 0.960128 0.851832 -0.533732 19 1 0 1.022510 -1.604245 -0.613797 20 1 0 1.727405 -0.218177 -3.934661 21 1 0 -0.124888 -0.290539 -4.084014 22 8 0 0.667024 0.850748 -2.535009 23 8 0 0.768657 -1.464272 -2.613410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518339 0.000000 3 C 2.408349 2.605777 0.000000 4 C 1.342458 2.409909 1.518604 0.000000 5 H 1.078267 2.249935 3.446700 2.162206 0.000000 6 H 2.201943 1.107116 3.712611 3.364853 2.478390 7 H 3.365804 3.712689 1.107094 2.205186 4.333371 8 H 2.161842 3.447635 2.251680 1.078042 2.616045 9 C 2.466507 1.552523 2.535627 2.856192 3.281855 10 H 3.432886 2.181872 3.291684 3.862599 4.214838 11 H 2.751216 2.183482 3.286411 3.267821 3.298882 12 C 2.855229 2.536108 1.550374 2.465904 3.848141 13 H 3.861705 3.292734 2.180523 3.432497 4.885413 14 H 3.266612 3.287130 2.180273 2.748536 4.115670 15 C 2.458889 1.551312 2.544464 2.854657 3.280084 16 C 2.845751 2.541998 1.552201 2.453129 3.844158 17 C 4.489172 3.382114 3.366305 4.484258 5.451191 18 H 2.834044 2.219209 3.372176 3.370608 3.389368 19 H 3.340474 3.356648 2.214600 2.808687 4.204941 20 H 5.461211 4.348051 4.338345 5.458459 6.386529 21 H 4.703418 3.533921 3.504860 4.693260 5.681160 22 O 3.755779 2.478322 3.483397 4.147605 4.558246 23 O 4.149827 3.499168 2.480926 3.754171 5.178314 6 7 8 9 10 6 H 0.000000 7 H 4.819329 0.000000 8 H 4.330901 2.485413 0.000000 9 C 2.202170 3.503532 3.848740 0.000000 10 H 2.527478 4.195571 4.886135 1.105796 0.000000 11 H 2.513355 4.180049 4.116208 1.102270 1.771048 12 C 3.505549 2.197916 3.281989 1.544120 2.196654 13 H 4.199408 2.521174 4.215064 2.196853 2.333667 14 H 4.181747 2.508546 3.296535 2.189964 2.923956 15 C 2.199733 3.514725 3.854191 2.527127 2.770565 16 C 3.513133 2.199695 3.274326 2.969604 3.370730 17 C 3.971618 3.942306 5.443134 3.282315 2.852416 18 H 2.515601 4.271643 4.239379 3.508836 3.753239 19 H 4.255403 2.517353 3.362460 4.012230 4.460023 20 H 4.825233 4.804437 6.381745 4.355944 3.833968 21 H 4.108462 4.057442 5.664693 2.944611 2.307749 22 O 2.800032 4.347069 5.177851 2.909148 2.564180 23 O 4.367192 2.790267 4.551782 3.497095 3.494604 11 12 13 14 15 11 H 0.000000 12 C 2.189982 0.000000 13 H 2.923069 1.105326 0.000000 14 H 2.318799 1.102705 1.770491 0.000000 15 C 3.487492 2.964789 3.364286 3.971449 0.000000 16 C 3.974812 2.531862 2.780643 3.490417 1.558165 17 C 4.353908 3.271782 2.836232 4.342666 2.355473 18 H 4.360985 4.015185 4.456163 4.973792 1.107450 19 H 4.966467 3.509600 3.767045 4.357466 2.248672 20 H 5.414307 4.349217 3.824558 5.406911 3.153251 21 H 3.912721 2.923642 2.269016 3.889909 2.955927 22 O 3.916737 3.465130 3.455868 4.546061 1.445130 23 O 4.577250 2.935049 2.600114 3.940324 2.386785 16 17 18 19 20 16 C 0.000000 17 C 2.352647 0.000000 18 H 2.248380 3.109960 0.000000 19 H 1.106858 3.120161 2.458173 0.000000 20 H 3.154679 1.099928 3.646910 3.666906 0.000000 21 H 2.947440 1.099402 3.884170 3.883909 1.859713 22 O 2.387429 1.438509 2.022627 3.137581 2.055732 23 O 1.443373 1.438511 3.118663 2.020516 2.053693 21 22 23 21 H 0.000000 22 O 2.080643 0.000000 23 O 2.082966 2.318576 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029333 0.649929 0.666339 2 6 0 -0.799358 1.301162 0.059370 3 6 0 -0.783929 -1.304100 0.009923 4 6 0 -2.022501 -0.692265 0.640601 5 1 0 -2.816087 1.275562 1.056544 6 1 0 -0.833781 2.407288 0.091105 7 1 0 -0.799893 -2.411006 -0.002832 8 1 0 -2.802580 -1.339975 1.006830 9 6 0 -0.699799 0.797754 -1.405893 10 1 0 0.217556 1.206469 -1.868708 11 1 0 -1.549378 1.190268 -1.988254 12 6 0 -0.689854 -0.746088 -1.433486 13 1 0 0.231033 -1.126761 -1.911817 14 1 0 -1.535568 -1.128130 -2.029112 15 6 0 0.418944 0.770712 0.859952 16 6 0 0.420537 -0.787343 0.841520 17 6 0 2.299012 0.003349 -0.333677 18 1 0 0.472067 1.208311 1.875891 19 1 0 0.452037 -1.249608 1.846733 20 1 0 3.351241 0.007795 -0.013309 21 1 0 2.135838 0.004235 -1.420901 22 8 0 1.667887 1.159073 0.245366 23 8 0 1.681513 -1.159462 0.245875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9991024 1.1844523 1.0798394 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1521551299 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002319 -0.000992 -0.000517 Ang= -0.30 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) = -0.113612172370 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367307 -0.000306161 0.000064004 2 6 -0.002055615 -0.000264761 -0.000396011 3 6 -0.001239692 0.000075284 0.000470612 4 6 0.001172777 0.000490781 -0.000078980 5 1 -0.000069750 -0.000032373 -0.000094315 6 1 0.000078356 -0.000014494 -0.000039924 7 1 0.000166657 -0.000050263 0.000378021 8 1 -0.000073685 -0.000099564 -0.000145998 9 6 0.000901442 0.000372621 -0.000536050 10 1 -0.000223690 -0.000159033 0.000377202 11 1 -0.000509474 0.000191160 -0.000057317 12 6 0.000318218 0.000109884 -0.000906942 13 1 -0.000204716 0.000148154 0.000188348 14 1 -0.000543110 -0.000115366 -0.000212823 15 6 0.000794969 -0.000802995 0.000237950 16 6 0.000405319 0.000361892 0.000506664 17 6 0.000054190 -0.000038415 -0.000472251 18 1 -0.000455876 0.000023195 -0.000162689 19 1 0.000167993 -0.000063862 -0.000068265 20 1 -0.000145722 0.000055758 0.000063559 21 1 0.000057553 -0.000074674 0.000164854 22 8 0.000194759 -0.000313596 0.000671875 23 8 -0.000158211 0.000506828 0.000048475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055615 RMS 0.000489076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007413 RMS 0.000247364 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.23D-04 DEPred=-4.52D-05 R= 2.72D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-01 DXNew= 2.6582D+00 7.7122D-01 Trust test= 2.72D+00 RLast= 2.57D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00383 0.00796 0.01450 0.01587 Eigenvalues --- 0.01992 0.02085 0.02901 0.03138 0.03697 Eigenvalues --- 0.04024 0.04429 0.04593 0.04911 0.05019 Eigenvalues --- 0.05083 0.05381 0.05559 0.06717 0.06984 Eigenvalues --- 0.07546 0.07719 0.07847 0.07988 0.08218 Eigenvalues --- 0.08553 0.08741 0.10080 0.10334 0.11052 Eigenvalues --- 0.11612 0.12028 0.13378 0.15786 0.15999 Eigenvalues --- 0.16158 0.18585 0.20053 0.20598 0.23931 Eigenvalues --- 0.25448 0.26047 0.26632 0.29939 0.31531 Eigenvalues --- 0.33172 0.33649 0.33827 0.33877 0.34389 Eigenvalues --- 0.34500 0.34892 0.35056 0.35154 0.35211 Eigenvalues --- 0.35373 0.35839 0.36727 0.40748 0.42204 Eigenvalues --- 0.45224 0.51646 0.63186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.77892265D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39534 -0.88722 0.10633 0.30374 0.08181 Iteration 1 RMS(Cart)= 0.00683336 RMS(Int)= 0.00027057 Iteration 2 RMS(Cart)= 0.00003975 RMS(Int)= 0.00026919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86925 -0.00040 -0.00090 -0.00064 -0.00161 2.86764 R2 2.53688 -0.00051 -0.00025 -0.00041 -0.00080 2.53608 R3 2.03763 -0.00007 -0.00018 0.00002 -0.00017 2.03746 R4 2.09215 -0.00002 -0.00013 -0.00018 -0.00031 2.09184 R5 2.93384 -0.00003 0.00017 -0.00417 -0.00398 2.92986 R6 2.93155 0.00038 0.00494 -0.00097 0.00399 2.93555 R7 2.86974 -0.00064 -0.00095 -0.00088 -0.00187 2.86787 R8 2.09210 0.00004 0.00013 -0.00001 0.00012 2.09223 R9 2.92978 0.00101 0.00122 0.00048 0.00171 2.93149 R10 2.93323 0.00028 0.00298 -0.00059 0.00244 2.93567 R11 2.03720 -0.00003 0.00001 0.00011 0.00012 2.03732 R12 2.08965 -0.00046 -0.00131 -0.00034 -0.00165 2.08800 R13 2.08299 0.00053 0.00242 -0.00043 0.00199 2.08498 R14 2.91796 0.00013 0.00055 -0.00139 -0.00080 2.91717 R15 2.08876 -0.00028 -0.00140 0.00034 -0.00106 2.08770 R16 2.08381 0.00051 0.00201 -0.00032 0.00169 2.08550 R17 2.94451 -0.00065 -0.00194 0.00070 -0.00122 2.94329 R18 2.09278 -0.00040 -0.00166 0.00002 -0.00164 2.09114 R19 2.73090 -0.00043 -0.00060 -0.00018 -0.00091 2.72999 R20 2.09166 0.00010 0.00065 -0.00019 0.00045 2.09211 R21 2.72758 -0.00005 0.00018 0.00048 0.00077 2.72834 R22 2.07856 -0.00016 -0.00005 -0.00035 -0.00040 2.07816 R23 2.07757 -0.00014 -0.00042 -0.00001 -0.00043 2.07714 R24 2.71839 -0.00012 -0.00058 0.00062 0.00003 2.71842 R25 2.71839 -0.00023 -0.00078 0.00056 -0.00008 2.71831 A1 2.00098 0.00008 -0.00080 0.00007 -0.00071 2.00028 A2 2.07930 -0.00005 0.00049 0.00003 0.00053 2.07983 A3 2.20280 -0.00003 0.00025 -0.00007 0.00019 2.20298 A4 1.97347 0.00007 0.00181 -0.00033 0.00146 1.97493 A5 1.86519 0.00071 0.00718 0.00061 0.00782 1.87301 A6 1.85795 -0.00086 -0.00892 -0.00079 -0.00965 1.84830 A7 1.93158 -0.00025 -0.00096 0.00003 -0.00087 1.93071 A8 1.92971 0.00005 -0.00072 -0.00050 -0.00123 1.92848 A9 1.90268 0.00029 0.00153 0.00104 0.00251 1.90519 A10 1.97779 -0.00005 -0.00212 -0.00037 -0.00254 1.97525 A11 1.86620 0.00052 0.00671 0.00005 0.00678 1.87298 A12 1.85069 -0.00064 -0.00466 -0.00061 -0.00520 1.84549 A13 1.92838 0.00003 0.00070 0.00165 0.00241 1.93079 A14 1.92861 -0.00003 0.00050 -0.00072 -0.00024 1.92837 A15 1.90909 0.00017 -0.00121 -0.00007 -0.00134 1.90776 A16 1.99866 0.00010 0.00100 -0.00018 0.00086 1.99952 A17 2.20248 0.00010 0.00024 0.00039 0.00062 2.20310 A18 2.08196 -0.00020 -0.00129 -0.00021 -0.00150 2.08046 A19 1.90537 0.00004 -0.00006 0.00042 0.00037 1.90574 A20 1.91107 0.00010 0.00095 -0.00059 0.00036 1.91143 A21 1.91928 -0.00011 0.00029 0.00028 0.00055 1.91983 A22 1.86154 -0.00008 -0.00167 0.00020 -0.00148 1.86006 A23 1.93555 0.00012 0.00045 0.00007 0.00056 1.93611 A24 1.93003 -0.00007 0.00000 -0.00039 -0.00041 1.92962 A25 1.92072 -0.00023 -0.00083 0.00020 -0.00065 1.92007 A26 1.90656 0.00012 -0.00046 0.00100 0.00054 1.90710 A27 1.90885 0.00026 0.00209 0.00056 0.00266 1.91151 A28 1.93632 0.00011 0.00013 -0.00072 -0.00053 1.93579 A29 1.92955 -0.00013 0.00041 -0.00090 -0.00052 1.92903 A30 1.86074 -0.00012 -0.00133 -0.00010 -0.00144 1.85930 A31 1.91411 0.00010 0.00063 -0.00001 0.00064 1.91475 A32 1.95625 -0.00011 -0.00149 -0.00163 -0.00305 1.95320 A33 1.94696 -0.00007 -0.00241 0.00202 -0.00071 1.94626 A34 1.98878 0.00009 0.00150 0.00052 0.00192 1.99069 A35 1.83672 0.00004 0.00051 -0.00015 0.00081 1.83753 A36 1.81573 -0.00004 0.00122 -0.00056 0.00058 1.81631 A37 1.91605 -0.00011 -0.00107 -0.00052 -0.00159 1.91446 A38 1.94937 0.00003 0.00067 0.00006 0.00081 1.95019 A39 1.95087 0.00011 0.00028 0.00003 -0.00006 1.95082 A40 1.98985 0.00008 0.00156 0.00042 0.00185 1.99170 A41 1.83752 -0.00008 -0.00089 -0.00049 -0.00078 1.83674 A42 1.81547 -0.00002 -0.00064 0.00053 -0.00025 1.81522 A43 2.01531 0.00004 0.00001 0.00041 0.00044 2.01574 A44 1.87467 0.00006 0.00119 -0.00026 0.00058 1.87525 A45 1.87190 0.00015 0.00067 0.00104 0.00136 1.87326 A46 1.90954 0.00009 -0.00034 0.00037 -0.00029 1.90926 A47 1.91278 0.00000 -0.00050 -0.00044 -0.00126 1.91152 A48 1.87437 -0.00038 -0.00114 -0.00125 -0.00088 1.87349 A49 1.91182 0.00023 -0.00059 0.00003 0.00097 1.91279 A50 1.91015 0.00018 0.00008 0.00051 0.00267 1.91282 D1 3.13814 -0.00001 -0.00002 0.00180 0.00182 3.13996 D2 1.00862 -0.00023 -0.00504 0.00154 -0.00346 1.00516 D3 -1.02285 -0.00049 -0.00583 0.00044 -0.00537 -1.02821 D4 0.01112 0.00024 0.00240 -0.00092 0.00149 0.01261 D5 -2.11839 0.00002 -0.00262 -0.00118 -0.00380 -2.12219 D6 2.13332 -0.00024 -0.00341 -0.00228 -0.00570 2.12762 D7 0.00104 0.00009 0.00020 -0.00210 -0.00191 -0.00088 D8 -3.12637 0.00032 0.00209 -0.00168 0.00036 -3.12600 D9 3.12685 -0.00018 -0.00242 0.00084 -0.00155 3.12530 D10 -0.00055 0.00005 -0.00052 0.00126 0.00073 0.00018 D11 -3.08759 0.00033 0.00362 0.00022 0.00381 -3.08377 D12 1.16359 0.00034 0.00513 0.00008 0.00517 1.16877 D13 -0.96041 0.00043 0.00433 0.00077 0.00509 -0.95531 D14 1.03995 -0.00007 -0.00283 0.00021 -0.00260 1.03736 D15 -0.99206 -0.00006 -0.00132 0.00007 -0.00123 -0.99329 D16 -3.11606 0.00003 -0.00212 0.00075 -0.00131 -3.11737 D17 -1.08606 -0.00016 -0.00233 0.00013 -0.00215 -1.08821 D18 -3.11807 -0.00015 -0.00082 -0.00002 -0.00079 -3.11886 D19 1.04112 -0.00006 -0.00162 0.00067 -0.00087 1.04025 D20 0.95903 0.00040 0.01036 0.00163 0.01194 0.97096 D21 -1.26815 0.00029 0.00902 0.00220 0.01123 -1.25692 D22 2.98683 0.00046 0.00996 0.00264 0.01290 2.99973 D23 3.10885 -0.00003 0.00652 0.00042 0.00686 3.11571 D24 0.88168 -0.00015 0.00518 0.00099 0.00615 0.88783 D25 -1.14653 0.00003 0.00612 0.00143 0.00782 -1.13871 D26 -1.04719 -0.00012 0.00588 0.00083 0.00663 -1.04056 D27 3.00882 -0.00024 0.00454 0.00139 0.00593 3.01475 D28 0.98061 -0.00006 0.00548 0.00183 0.00759 0.98821 D29 -3.13953 -0.00002 0.00046 0.00068 0.00108 -3.13845 D30 -0.01106 -0.00023 -0.00127 0.00030 -0.00101 -0.01208 D31 -1.01063 0.00035 0.00473 0.00256 0.00726 -1.00338 D32 2.11783 0.00014 0.00300 0.00217 0.00517 2.12300 D33 1.02517 0.00048 0.00423 0.00220 0.00639 1.03156 D34 -2.12956 0.00027 0.00251 0.00182 0.00430 -2.12525 D35 0.96017 -0.00039 -0.00487 0.00017 -0.00469 0.95548 D36 3.08999 -0.00032 -0.00551 0.00005 -0.00542 3.08457 D37 -1.16273 -0.00025 -0.00620 0.00081 -0.00534 -1.16807 D38 3.11983 -0.00009 -0.00256 0.00077 -0.00187 3.11796 D39 -1.03354 -0.00002 -0.00320 0.00064 -0.00259 -1.03613 D40 0.99693 0.00005 -0.00389 0.00140 -0.00252 0.99441 D41 -1.03656 0.00000 -0.00227 0.00089 -0.00149 -1.03806 D42 1.09325 0.00007 -0.00292 0.00077 -0.00222 1.09104 D43 3.12372 0.00014 -0.00361 0.00153 -0.00214 3.12158 D44 -0.98219 -0.00034 0.00180 0.00028 0.00216 -0.98003 D45 1.24268 -0.00029 0.00354 0.00047 0.00398 1.24665 D46 -3.01451 -0.00023 0.00331 0.00119 0.00415 -3.01036 D47 -3.13200 0.00014 0.00702 0.00153 0.00867 -3.12334 D48 -0.90714 0.00019 0.00876 0.00173 0.01048 -0.89665 D49 1.11886 0.00025 0.00853 0.00244 0.01065 1.12951 D50 1.02452 0.00002 0.00660 -0.00001 0.00670 1.03122 D51 -3.03379 0.00006 0.00834 0.00018 0.00851 -3.02528 D52 -1.00779 0.00012 0.00811 0.00090 0.00868 -0.99911 D53 0.00106 -0.00002 -0.00010 -0.00115 -0.00127 -0.00022 D54 -2.11101 -0.00009 0.00092 -0.00206 -0.00117 -2.11218 D55 2.11157 0.00007 0.00223 -0.00092 0.00128 2.11286 D56 2.11017 0.00004 0.00031 -0.00039 -0.00008 2.11009 D57 -0.00190 -0.00003 0.00133 -0.00130 0.00002 -0.00187 D58 -2.06249 0.00013 0.00264 -0.00016 0.00248 -2.06002 D59 -2.11160 -0.00003 -0.00149 -0.00035 -0.00182 -2.11342 D60 2.05952 -0.00010 -0.00047 -0.00126 -0.00172 2.05780 D61 -0.00108 0.00006 0.00085 -0.00011 0.00074 -0.00035 D62 0.01546 -0.00010 -0.00788 -0.00180 -0.00970 0.00576 D63 -2.18663 -0.00011 -0.00912 -0.00178 -0.01091 -2.19754 D64 2.11793 -0.00008 -0.00860 -0.00232 -0.01105 2.10688 D65 2.22435 -0.00010 -0.00820 -0.00359 -0.01178 2.21257 D66 0.02226 -0.00011 -0.00944 -0.00357 -0.01300 0.00926 D67 -1.95636 -0.00008 -0.00892 -0.00411 -0.01313 -1.96949 D68 -2.08090 -0.00009 -0.00565 -0.00410 -0.00965 -2.09056 D69 2.00019 -0.00009 -0.00689 -0.00408 -0.01087 1.98932 D70 0.02157 -0.00007 -0.00637 -0.00462 -0.01101 0.01056 D71 -1.90641 -0.00001 -0.00156 0.00540 0.00384 -1.90257 D72 0.16811 0.00009 -0.00177 0.00637 0.00471 0.17282 D73 2.26450 0.00019 0.00078 0.00663 0.00751 2.27201 D74 1.87569 -0.00011 0.01064 0.00033 0.01097 1.88665 D75 -0.20372 0.00001 0.01226 0.00124 0.01338 -0.19033 D76 -2.30155 -0.00004 0.01117 0.00074 0.01176 -2.28980 D77 -2.30713 -0.00003 0.00865 -0.00610 0.00233 -2.30480 D78 1.77629 -0.00018 0.00807 -0.00667 0.00159 1.77788 D79 -0.29855 -0.00001 0.00952 -0.00564 0.00376 -0.29479 D80 2.32374 -0.00008 -0.01255 0.00211 -0.01022 2.31352 D81 -1.75945 0.00006 -0.01242 0.00303 -0.00959 -1.76903 D82 0.31331 -0.00005 -0.01378 0.00251 -0.01113 0.30218 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.029225 0.001800 NO RMS Displacement 0.006839 0.001200 NO Predicted change in Energy=-1.991293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639768 0.165778 0.343839 2 6 0 -1.228136 0.868667 -0.936505 3 6 0 -1.148465 -1.732269 -1.053870 4 6 0 -1.598222 -1.174273 0.283855 5 1 0 -1.944031 0.756383 1.193003 6 1 0 -1.272738 1.972137 -0.860956 7 1 0 -1.125611 -2.838910 -1.078855 8 1 0 -1.863136 -1.856047 1.075888 9 6 0 -2.163782 0.360224 -2.063376 10 1 0 -1.852214 0.808463 -3.024031 11 1 0 -3.193250 0.708373 -1.872831 12 6 0 -2.116972 -1.181188 -2.133115 13 1 0 -1.783319 -1.520874 -3.130009 14 1 0 -3.123378 -1.606325 -1.977121 15 6 0 0.224096 0.401906 -1.230249 16 6 0 0.272788 -1.153486 -1.295501 17 6 0 0.759550 -0.270248 -3.423820 18 1 0 0.951466 0.846819 -0.524907 19 1 0 1.022032 -1.611282 -0.621168 20 1 0 1.735631 -0.215287 -3.927426 21 1 0 -0.116030 -0.275074 -4.088289 22 8 0 0.672898 0.851689 -2.527660 23 8 0 0.759031 -1.462700 -2.619303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517490 0.000000 3 C 2.407810 2.604801 0.000000 4 C 1.342036 2.408287 1.517613 0.000000 5 H 1.078179 2.249426 3.445976 2.161843 0.000000 6 H 2.202084 1.106952 3.711507 3.363990 2.479403 7 H 3.364011 3.711725 1.107159 2.202580 4.330968 8 H 2.161843 3.446305 2.249876 1.078105 2.616305 9 C 2.471251 1.550415 2.535448 2.860775 3.287740 10 H 3.435219 2.179648 3.291218 3.864954 4.218356 11 H 2.760677 2.182676 3.287639 3.277158 3.310920 12 C 2.859606 2.534524 1.551279 2.472023 3.853201 13 H 3.864327 3.290835 2.181303 3.436403 4.888779 14 H 3.275409 3.286398 2.183698 2.761302 4.125886 15 C 2.451020 1.553425 2.543567 2.845644 3.270869 16 C 2.843548 2.543768 1.553492 2.448567 3.841164 17 C 4.487995 3.381532 3.375603 4.485889 5.447786 18 H 2.816563 2.218232 3.367671 3.352583 3.367981 19 H 3.342807 3.363456 2.216512 2.806381 4.206493 20 H 5.457310 4.347928 4.344717 5.456108 6.379878 21 H 4.707429 3.532516 3.520943 4.703307 5.683092 22 O 3.750254 2.479111 3.488017 4.143323 4.549806 23 O 4.145647 3.495127 2.482295 3.750754 5.173447 6 7 8 9 10 6 H 0.000000 7 H 4.818226 0.000000 8 H 4.330696 2.480501 0.000000 9 C 2.199553 3.504502 3.854507 0.000000 10 H 2.523653 4.197022 4.889690 1.104921 0.000000 11 H 2.511843 4.181955 4.128001 1.103322 1.770214 12 C 3.503510 2.200523 3.289008 1.543699 2.196028 13 H 4.196477 2.525279 4.219986 2.195675 2.332764 14 H 4.180440 2.513409 3.312316 2.189881 2.922854 15 C 2.200571 3.513903 3.843587 2.529386 2.773807 16 C 3.513830 2.200707 3.267913 2.969482 3.369376 17 C 3.965698 3.956099 5.444319 3.285449 2.853903 18 H 2.515224 4.266814 4.217821 3.508337 3.756024 19 H 4.261966 2.515734 3.356204 4.014499 4.459844 20 H 4.820617 4.815024 6.377803 4.360196 3.838856 21 H 4.099221 4.080343 5.676318 2.949096 2.306737 22 O 2.796213 4.353642 5.171931 2.916136 2.573800 23 O 4.360960 2.796213 4.548068 3.489260 3.484334 11 12 13 14 15 11 H 0.000000 12 C 2.190106 0.000000 13 H 2.921976 1.104766 0.000000 14 H 2.318099 1.103598 1.769805 0.000000 15 C 3.490714 2.966808 3.366880 3.974467 0.000000 16 C 3.976588 2.532453 2.779923 3.493368 1.557521 17 C 4.357510 3.281785 2.848961 4.353754 2.355897 18 H 4.360589 4.014281 4.457755 4.973047 1.106581 19 H 4.971525 3.510599 3.764632 4.361543 2.249579 20 H 5.419260 4.358332 3.837113 5.417439 3.152844 21 H 3.917232 2.940666 2.291326 3.908120 2.956751 22 O 3.923830 3.474425 3.467692 4.555946 1.444647 23 O 4.570700 2.930362 2.593791 3.937782 2.385870 16 17 18 19 20 16 C 0.000000 17 C 2.355162 0.000000 18 H 2.248475 3.112614 0.000000 19 H 1.107099 3.118032 2.460997 0.000000 20 H 3.153911 1.099715 3.649674 3.659148 0.000000 21 H 2.953379 1.099174 3.885342 3.886073 1.859596 22 O 2.387265 1.438525 2.022039 3.134140 2.056012 23 O 1.443778 1.438467 3.123684 2.020838 2.054500 21 22 23 21 H 0.000000 22 O 2.080280 0.000000 23 O 2.081852 2.317804 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023985 0.660102 0.665792 2 6 0 -0.797113 1.301324 0.044187 3 6 0 -0.790653 -1.303324 0.016637 4 6 0 -2.020643 -0.681862 0.652294 5 1 0 -2.806050 1.291367 1.056112 6 1 0 -0.825605 2.407682 0.066608 7 1 0 -0.813263 -2.410251 0.014905 8 1 0 -2.799481 -1.324795 1.029600 9 6 0 -0.696934 0.787131 -1.415044 10 1 0 0.221498 1.189104 -1.879535 11 1 0 -1.544381 1.178975 -2.002932 12 6 0 -0.693265 -0.756473 -1.431788 13 1 0 0.226147 -1.143498 -1.906552 14 1 0 -1.539476 -1.138982 -2.028062 15 6 0 0.417100 0.771998 0.855747 16 6 0 0.418245 -0.785475 0.843519 17 6 0 2.302824 0.002786 -0.328570 18 1 0 0.461543 1.215208 1.868719 19 1 0 0.454000 -1.245705 1.849788 20 1 0 3.352593 0.004257 -0.000920 21 1 0 2.146811 0.005929 -1.416611 22 8 0 1.669464 1.158485 0.248117 23 8 0 1.677062 -1.159301 0.243413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9965171 1.1840417 1.0806477 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1260883673 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002880 0.000073 0.000895 Ang= 0.35 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) = -0.113658771608 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288339 0.000015085 0.000243016 2 6 -0.000099472 0.000037197 0.000018677 3 6 -0.000307972 -0.000008335 -0.000269694 4 6 0.000027715 0.000032393 0.000033775 5 1 -0.000035958 0.000008426 0.000006297 6 1 0.000066078 0.000120179 0.000071609 7 1 0.000029806 0.000029735 0.000024734 8 1 -0.000028734 -0.000035997 0.000000335 9 6 -0.000047825 0.000128638 -0.000234985 10 1 -0.000057468 -0.000023568 -0.000052030 11 1 -0.000141371 0.000042340 -0.000054834 12 6 0.000154387 -0.000285059 0.000012163 13 1 0.000036072 -0.000029688 0.000029303 14 1 0.000021850 -0.000048633 -0.000001088 15 6 0.000095187 -0.000196928 -0.000356687 16 6 0.000150145 0.000245662 -0.000143350 17 6 -0.000336071 -0.000036746 0.000106422 18 1 -0.000046293 0.000095619 0.000017823 19 1 -0.000026119 0.000062877 -0.000125873 20 1 -0.000077678 0.000043743 0.000076978 21 1 -0.000009787 -0.000066507 0.000048433 22 8 0.000331085 -0.000147389 0.000441539 23 8 0.000014082 0.000016958 0.000107436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441539 RMS 0.000140718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000460051 RMS 0.000084357 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.66D-05 DEPred=-1.99D-05 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 2.6582D+00 1.9180D-01 Trust test= 2.34D+00 RLast= 6.39D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00381 0.00613 0.01484 0.01588 Eigenvalues --- 0.01991 0.02074 0.02899 0.03145 0.03708 Eigenvalues --- 0.04022 0.04365 0.04553 0.04904 0.04971 Eigenvalues --- 0.05034 0.05262 0.05541 0.06751 0.06937 Eigenvalues --- 0.07396 0.07672 0.07835 0.07955 0.08115 Eigenvalues --- 0.08353 0.08705 0.08775 0.10162 0.10538 Eigenvalues --- 0.11606 0.11916 0.12042 0.15893 0.15931 Eigenvalues --- 0.16025 0.18767 0.20114 0.21788 0.23621 Eigenvalues --- 0.25066 0.26056 0.26625 0.28932 0.30473 Eigenvalues --- 0.33160 0.33476 0.33819 0.33861 0.34173 Eigenvalues --- 0.34398 0.34671 0.34985 0.35145 0.35230 Eigenvalues --- 0.35358 0.35810 0.36183 0.39992 0.41141 Eigenvalues --- 0.42505 0.51172 0.61925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.49372071D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76940 0.66743 -0.79923 0.21415 0.14824 Iteration 1 RMS(Cart)= 0.00438029 RMS(Int)= 0.00009938 Iteration 2 RMS(Cart)= 0.00002788 RMS(Int)= 0.00009707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86764 0.00011 -0.00005 0.00028 0.00020 2.86784 R2 2.53608 0.00004 0.00014 -0.00005 0.00004 2.53612 R3 2.03746 0.00002 -0.00010 0.00014 0.00004 2.03750 R4 2.09184 0.00012 -0.00002 0.00022 0.00019 2.09203 R5 2.92986 0.00040 0.00132 -0.00058 0.00075 2.93061 R6 2.93555 0.00006 0.00122 -0.00030 0.00092 2.93647 R7 2.86787 0.00009 0.00022 -0.00002 0.00019 2.86806 R8 2.09223 -0.00003 0.00008 -0.00008 0.00001 2.09223 R9 2.93149 -0.00017 -0.00058 -0.00029 -0.00087 2.93063 R10 2.93567 0.00003 0.00066 -0.00016 0.00052 2.93619 R11 2.03732 0.00003 -0.00008 0.00017 0.00009 2.03741 R12 2.08800 0.00002 -0.00028 -0.00003 -0.00031 2.08769 R13 2.08498 0.00014 0.00092 -0.00028 0.00065 2.08562 R14 2.91717 0.00025 0.00063 -0.00021 0.00043 2.91760 R15 2.08770 -0.00001 -0.00066 0.00036 -0.00030 2.08741 R16 2.08550 0.00000 0.00080 -0.00044 0.00036 2.08585 R17 2.94329 -0.00016 -0.00012 -0.00007 -0.00018 2.94311 R18 2.09114 0.00002 -0.00054 0.00033 -0.00021 2.09093 R19 2.72999 -0.00046 0.00026 -0.00071 -0.00052 2.72947 R20 2.09211 -0.00012 0.00049 -0.00050 -0.00001 2.09210 R21 2.72834 -0.00029 -0.00014 -0.00026 -0.00035 2.72800 R22 2.07816 -0.00010 -0.00005 -0.00039 -0.00044 2.07772 R23 2.07714 -0.00002 -0.00013 -0.00001 -0.00014 2.07700 R24 2.71842 -0.00008 -0.00007 0.00012 0.00003 2.71845 R25 2.71831 -0.00019 -0.00018 -0.00001 -0.00013 2.71817 A1 2.00028 -0.00005 -0.00024 -0.00012 -0.00036 1.99992 A2 2.07983 0.00003 0.00011 0.00011 0.00023 2.08006 A3 2.20298 0.00002 0.00011 0.00000 0.00011 2.20309 A4 1.97493 -0.00003 0.00078 -0.00062 0.00013 1.97506 A5 1.87301 0.00011 0.00153 -0.00013 0.00141 1.87443 A6 1.84830 -0.00009 -0.00238 -0.00031 -0.00268 1.84562 A7 1.93071 0.00004 -0.00031 0.00061 0.00032 1.93104 A8 1.92848 0.00001 -0.00009 -0.00029 -0.00039 1.92809 A9 1.90519 -0.00005 0.00043 0.00076 0.00118 1.90636 A10 1.97525 -0.00001 -0.00029 -0.00016 -0.00046 1.97479 A11 1.87298 0.00015 0.00162 -0.00030 0.00133 1.87431 A12 1.84549 -0.00010 -0.00149 0.00041 -0.00106 1.84443 A13 1.93079 -0.00005 -0.00066 0.00082 0.00018 1.93097 A14 1.92837 0.00002 0.00046 -0.00069 -0.00024 1.92812 A15 1.90776 0.00000 0.00038 -0.00011 0.00026 1.90802 A16 1.99952 0.00004 0.00033 -0.00008 0.00025 1.99977 A17 2.20310 0.00000 -0.00009 0.00020 0.00011 2.20321 A18 2.08046 -0.00004 -0.00023 -0.00013 -0.00036 2.08010 A19 1.90574 0.00008 0.00019 0.00041 0.00060 1.90634 A20 1.91143 0.00008 0.00008 0.00023 0.00030 1.91173 A21 1.91983 -0.00013 0.00007 -0.00008 -0.00002 1.91981 A22 1.86006 -0.00005 -0.00089 0.00003 -0.00086 1.85920 A23 1.93611 0.00001 0.00064 -0.00046 0.00019 1.93630 A24 1.92962 0.00002 -0.00011 -0.00010 -0.00022 1.92940 A25 1.92007 0.00005 -0.00023 0.00010 -0.00014 1.91993 A26 1.90710 -0.00005 -0.00005 0.00008 0.00004 1.90714 A27 1.91151 -0.00004 -0.00012 0.00021 0.00010 1.91161 A28 1.93579 0.00003 0.00089 -0.00046 0.00045 1.93623 A29 1.92903 0.00000 0.00022 -0.00012 0.00009 1.92912 A30 1.85930 0.00001 -0.00074 0.00021 -0.00054 1.85876 A31 1.91475 0.00002 0.00011 -0.00011 0.00000 1.91475 A32 1.95320 -0.00002 -0.00012 -0.00075 -0.00085 1.95235 A33 1.94626 -0.00003 0.00042 0.00143 0.00175 1.94801 A34 1.99069 0.00002 0.00053 0.00022 0.00072 1.99141 A35 1.83753 0.00002 -0.00055 -0.00017 -0.00057 1.83696 A36 1.81631 -0.00001 -0.00044 -0.00051 -0.00097 1.81534 A37 1.91446 0.00006 -0.00015 0.00003 -0.00013 1.91433 A38 1.95019 0.00004 -0.00062 0.00067 0.00009 1.95027 A39 1.95082 -0.00013 0.00274 -0.00119 0.00142 1.95224 A40 1.99170 -0.00006 0.00057 -0.00013 0.00039 1.99208 A41 1.83674 0.00009 -0.00092 0.00016 -0.00053 1.83621 A42 1.81522 0.00000 -0.00156 0.00038 -0.00124 1.81398 A43 2.01574 0.00004 -0.00005 0.00049 0.00044 2.01619 A44 1.87525 -0.00012 0.00047 -0.00095 -0.00061 1.87464 A45 1.87326 -0.00006 -0.00062 0.00044 -0.00031 1.87295 A46 1.90926 0.00007 0.00077 0.00070 0.00136 1.91061 A47 1.91152 -0.00002 0.00142 -0.00042 0.00087 1.91240 A48 1.87349 0.00009 -0.00224 -0.00032 -0.00202 1.87147 A49 1.91279 -0.00008 -0.00167 -0.00042 -0.00159 1.91120 A50 1.91282 -0.00017 -0.00182 -0.00032 -0.00135 1.91147 D1 3.13996 0.00002 -0.00079 0.00036 -0.00040 3.13956 D2 1.00516 -0.00010 -0.00198 0.00008 -0.00189 1.00327 D3 -1.02821 -0.00005 -0.00204 -0.00058 -0.00259 -1.03081 D4 0.01261 0.00006 -0.00020 0.00109 0.00090 0.01351 D5 -2.12219 -0.00005 -0.00139 0.00081 -0.00059 -2.12278 D6 2.12762 -0.00001 -0.00145 0.00015 -0.00129 2.12633 D7 -0.00088 0.00003 0.00078 0.00032 0.00110 0.00022 D8 -3.12600 0.00002 -0.00004 0.00097 0.00092 -3.12509 D9 3.12530 -0.00002 0.00014 -0.00047 -0.00031 3.12499 D10 0.00018 -0.00003 -0.00068 0.00019 -0.00049 -0.00032 D11 -3.08377 0.00007 0.00000 0.00010 0.00009 -3.08368 D12 1.16877 0.00004 0.00093 -0.00030 0.00061 1.16938 D13 -0.95531 0.00005 0.00096 -0.00026 0.00070 -0.95462 D14 1.03736 0.00000 -0.00181 0.00058 -0.00122 1.03614 D15 -0.99329 -0.00003 -0.00088 0.00018 -0.00070 -0.99399 D16 -3.11737 -0.00002 -0.00085 0.00021 -0.00061 -3.11798 D17 -1.08821 0.00000 -0.00178 0.00005 -0.00172 -1.08993 D18 -3.11886 -0.00003 -0.00086 -0.00035 -0.00120 -3.12005 D19 1.04025 -0.00002 -0.00083 -0.00031 -0.00111 1.03914 D20 0.97096 0.00006 0.00235 0.00112 0.00344 0.97440 D21 -1.25692 0.00003 0.00165 0.00149 0.00314 -1.25378 D22 2.99973 0.00008 0.00200 0.00169 0.00378 3.00350 D23 3.11571 -0.00002 0.00173 0.00000 0.00170 3.11741 D24 0.88783 -0.00005 0.00103 0.00037 0.00140 0.88923 D25 -1.13871 -0.00001 0.00138 0.00057 0.00204 -1.13667 D26 -1.04056 0.00000 0.00158 0.00107 0.00262 -1.03793 D27 3.01475 -0.00003 0.00088 0.00144 0.00232 3.01707 D28 0.98821 0.00002 0.00123 0.00164 0.00296 0.99117 D29 -3.13845 -0.00006 0.00010 -0.00108 -0.00101 -3.13946 D30 -0.01208 -0.00005 0.00086 -0.00168 -0.00083 -0.01291 D31 -1.00338 -0.00003 0.00023 -0.00036 -0.00014 -1.00351 D32 2.12300 -0.00002 0.00100 -0.00096 0.00004 2.12304 D33 1.03156 -0.00001 0.00071 -0.00042 0.00027 1.03183 D34 -2.12525 0.00000 0.00148 -0.00102 0.00045 -2.12481 D35 0.95548 -0.00005 -0.00116 0.00026 -0.00090 0.95458 D36 3.08457 -0.00002 -0.00023 -0.00020 -0.00041 3.08416 D37 -1.16807 -0.00007 -0.00122 0.00022 -0.00098 -1.16905 D38 3.11796 -0.00001 -0.00083 0.00039 -0.00047 3.11749 D39 -1.03613 0.00003 0.00010 -0.00008 0.00001 -1.03612 D40 0.99441 -0.00002 -0.00088 0.00034 -0.00056 0.99385 D41 -1.03806 -0.00001 -0.00043 -0.00001 -0.00049 -1.03854 D42 1.09104 0.00002 0.00050 -0.00047 0.00000 1.09104 D43 3.12158 -0.00002 -0.00049 -0.00006 -0.00057 3.12101 D44 -0.98003 -0.00003 -0.00003 0.00089 0.00090 -0.97913 D45 1.24665 -0.00004 0.00014 0.00125 0.00138 1.24803 D46 -3.01036 -0.00010 -0.00048 0.00139 0.00079 -3.00957 D47 -3.12334 0.00004 0.00100 0.00122 0.00226 -3.12107 D48 -0.89665 0.00003 0.00116 0.00158 0.00274 -0.89392 D49 1.12951 -0.00003 0.00055 0.00172 0.00215 1.13166 D50 1.03122 0.00009 0.00127 0.00071 0.00202 1.03324 D51 -3.02528 0.00008 0.00143 0.00107 0.00250 -3.02279 D52 -0.99911 0.00002 0.00082 0.00121 0.00191 -0.99720 D53 -0.00022 0.00001 0.00019 0.00007 0.00026 0.00005 D54 -2.11218 0.00002 -0.00018 0.00021 0.00002 -2.11216 D55 2.11286 -0.00001 0.00004 0.00032 0.00035 2.11321 D56 2.11009 0.00002 0.00089 0.00023 0.00112 2.11122 D57 -0.00187 0.00004 0.00052 0.00036 0.00088 -0.00099 D58 -2.06002 0.00001 0.00074 0.00047 0.00121 -2.05881 D59 -2.11342 -0.00002 0.00012 -0.00009 0.00004 -2.11338 D60 2.05780 -0.00001 -0.00026 0.00005 -0.00020 2.05759 D61 -0.00035 -0.00003 -0.00003 0.00016 0.00013 -0.00022 D62 0.00576 0.00001 -0.00125 -0.00134 -0.00259 0.00317 D63 -2.19754 -0.00004 -0.00074 -0.00216 -0.00290 -2.20044 D64 2.10688 -0.00006 0.00140 -0.00264 -0.00128 2.10560 D65 2.21257 0.00002 -0.00091 -0.00227 -0.00318 2.20940 D66 0.00926 -0.00003 -0.00040 -0.00309 -0.00348 0.00578 D67 -1.96949 -0.00005 0.00174 -0.00357 -0.00187 -1.97136 D68 -2.09056 0.00003 -0.00150 -0.00287 -0.00434 -2.09490 D69 1.98932 -0.00002 -0.00099 -0.00369 -0.00465 1.98467 D70 0.01056 -0.00004 0.00116 -0.00417 -0.00303 0.00753 D71 -1.90257 0.00009 0.00737 0.00490 0.01228 -1.89029 D72 0.17282 0.00011 0.00740 0.00542 0.01286 0.18568 D73 2.27201 0.00013 0.00757 0.00536 0.01297 2.28498 D74 1.88665 0.00002 -0.00857 0.00098 -0.00760 1.87906 D75 -0.19033 -0.00004 -0.00932 0.00149 -0.00787 -0.19821 D76 -2.28980 -0.00001 -0.00883 0.00139 -0.00750 -2.29730 D77 -2.30480 -0.00008 -0.01176 -0.00455 -0.01639 -2.32119 D78 1.77788 -0.00010 -0.01251 -0.00498 -0.01741 1.76047 D79 -0.29479 -0.00016 -0.01333 -0.00467 -0.01804 -0.31283 D80 2.31352 -0.00001 0.01333 0.00073 0.01413 2.32765 D81 -1.76903 -0.00001 0.01376 0.00135 0.01504 -1.75399 D82 0.30218 0.00011 0.01416 0.00177 0.01598 0.31816 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.024174 0.001800 NO RMS Displacement 0.004387 0.001200 NO Predicted change in Energy=-1.153360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638668 0.166738 0.342984 2 6 0 -1.227625 0.868748 -0.938158 3 6 0 -1.148403 -1.732217 -1.054369 4 6 0 -1.598031 -1.173368 0.283155 5 1 0 -1.942932 0.757751 1.191889 6 1 0 -1.271674 1.972394 -0.863365 7 1 0 -1.125580 -2.838889 -1.078153 8 1 0 -1.863407 -1.854990 1.075229 9 6 0 -2.162069 0.359553 -2.066232 10 1 0 -1.850245 0.807421 -3.026787 11 1 0 -3.192234 0.707621 -1.877328 12 6 0 -2.115060 -1.182121 -2.135115 13 1 0 -1.780203 -1.522727 -3.131116 14 1 0 -3.121828 -1.607396 -1.980503 15 6 0 0.225754 0.401229 -1.227568 16 6 0 0.273674 -1.154030 -1.294335 17 6 0 0.754556 -0.268885 -3.421731 18 1 0 0.950275 0.845567 -0.519109 19 1 0 1.022227 -1.613267 -0.620223 20 1 0 1.724672 -0.214842 -3.936330 21 1 0 -0.128822 -0.271746 -4.075688 22 8 0 0.681547 0.851293 -2.522137 23 8 0 0.762518 -1.461362 -2.617417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517597 0.000000 3 C 2.408108 2.604765 0.000000 4 C 1.342056 2.408121 1.517711 0.000000 5 H 1.078198 2.249685 3.446286 2.161937 0.000000 6 H 2.202352 1.107054 3.711579 3.364050 2.479922 7 H 3.364028 3.711682 1.107163 2.202347 4.330932 8 H 2.161961 3.446258 2.249776 1.078153 2.616552 9 C 2.472943 1.550811 2.535131 2.861400 3.289671 10 H 3.436654 2.180318 3.291319 3.865599 4.219986 11 H 2.763314 2.183504 3.287448 3.278306 3.314116 12 C 2.861354 2.535017 1.550821 2.472939 3.855086 13 H 3.865707 3.291437 2.180811 3.436930 4.890340 14 H 3.278095 3.287214 2.183509 2.763058 4.128897 15 C 2.449018 1.553912 2.543599 2.843912 3.268651 16 C 2.842938 2.544089 1.553766 2.447883 3.840515 17 C 4.482227 3.375112 3.371497 4.480952 5.442050 18 H 2.811875 2.217969 3.366886 3.348670 3.362420 19 H 3.343134 3.365013 2.216814 2.806306 4.206856 20 H 5.456206 4.345027 4.343120 5.455565 6.379333 21 H 4.690050 3.514568 3.507263 4.687325 5.665530 22 O 3.749791 2.480773 3.489640 4.143114 4.548695 23 O 4.144922 3.494280 2.483566 3.750794 5.172497 6 7 8 9 10 6 H 0.000000 7 H 4.818290 0.000000 8 H 4.330954 2.479819 0.000000 9 C 2.200215 3.504375 3.855150 0.000000 10 H 2.524341 4.197367 4.890311 1.104756 0.000000 11 H 2.513229 4.181802 4.129207 1.103664 1.769788 12 C 3.504227 2.200255 3.289741 1.543928 2.196243 13 H 4.197280 2.524969 4.220268 2.196082 2.333534 14 H 4.181622 2.513129 3.313975 2.190291 2.922837 15 C 2.200794 3.513800 3.841613 2.531165 2.777040 16 C 3.514023 2.200772 3.267001 2.969782 3.370417 17 C 3.959062 3.953756 5.439863 3.277043 2.845945 18 H 2.515016 4.265785 4.213280 3.509485 3.759364 19 H 4.263573 2.514940 3.355573 4.015308 4.461207 20 H 4.817178 4.814430 6.378097 4.351317 3.827836 21 H 4.081825 4.070499 5.661042 2.927550 2.286502 22 O 2.797046 4.355254 5.171247 2.921611 2.581970 23 O 4.359508 2.798540 4.548193 3.488946 3.484464 11 12 13 14 15 11 H 0.000000 12 C 2.190406 0.000000 13 H 2.922373 1.104608 0.000000 14 H 2.318384 1.103787 1.769474 0.000000 15 C 3.492664 2.968173 3.368822 3.975901 0.000000 16 C 3.977202 2.532539 2.779948 3.493680 1.557429 17 C 4.349240 3.274763 2.842811 4.346849 2.354365 18 H 4.361670 4.014882 4.459474 4.973402 1.106473 19 H 4.972777 3.510464 3.763827 4.361604 2.249762 20 H 5.409842 4.350121 3.826628 5.408607 3.156531 21 H 3.895695 2.922285 2.276890 3.889967 2.947950 22 O 3.929707 3.479306 3.473764 4.561160 1.444373 23 O 4.570807 2.931049 2.594818 3.938925 2.385171 16 17 18 19 20 16 C 0.000000 17 C 2.353835 0.000000 18 H 2.248812 3.115369 0.000000 19 H 1.107094 3.118886 2.461964 0.000000 20 H 3.157151 1.099481 3.660814 3.666822 0.000000 21 H 2.945564 1.099102 3.880992 3.881344 1.859597 22 O 2.386457 1.438540 2.020982 3.131675 2.055406 23 O 1.443595 1.438396 3.124112 2.019730 2.054041 21 22 23 21 H 0.000000 22 O 2.081210 0.000000 23 O 2.082361 2.316032 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022150 0.664519 0.664040 2 6 0 -0.795429 1.301802 0.037841 3 6 0 -0.791444 -1.302905 0.020929 4 6 0 -2.020258 -0.677508 0.655234 5 1 0 -2.803333 1.298094 1.052431 6 1 0 -0.822407 2.408380 0.055832 7 1 0 -0.815482 -2.409802 0.024359 8 1 0 -2.799424 -1.318400 1.035459 9 6 0 -0.695193 0.781045 -1.419479 10 1 0 0.223109 1.180365 -1.886119 11 1 0 -1.542329 1.170910 -2.009767 12 6 0 -0.692793 -0.762849 -1.429468 13 1 0 0.226170 -1.153113 -1.902079 14 1 0 -1.539040 -1.147424 -2.024709 15 6 0 0.416998 0.774392 0.854236 16 6 0 0.417863 -0.783017 0.846447 17 6 0 2.297032 0.001853 -0.333909 18 1 0 0.458356 1.221160 1.865656 19 1 0 0.453900 -1.240771 1.853829 20 1 0 3.350523 0.002922 -0.019240 21 1 0 2.127207 0.003479 -1.419810 22 8 0 1.671993 1.158025 0.250890 23 8 0 1.677381 -1.158000 0.248977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949463 1.1846018 1.0818474 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1586562248 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001817 -0.000088 0.000262 Ang= 0.21 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) = -0.113668889356 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072067 -0.000015964 0.000032413 2 6 0.000100982 -0.000077186 -0.000028215 3 6 -0.000000687 -0.000037894 -0.000090813 4 6 -0.000073508 0.000021973 0.000001151 5 1 0.000013106 -0.000000744 -0.000000555 6 1 0.000013712 0.000027948 0.000030519 7 1 0.000017270 0.000013932 0.000004698 8 1 -0.000002716 -0.000006530 0.000005590 9 6 -0.000034925 0.000098301 0.000087943 10 1 0.000000364 0.000002776 -0.000050575 11 1 0.000041599 -0.000009444 -0.000001618 12 6 -0.000042545 -0.000101943 0.000115020 13 1 0.000049099 -0.000023071 -0.000058713 14 1 0.000079602 0.000015469 0.000010689 15 6 -0.000126055 0.000069990 -0.000338859 16 6 0.000117848 0.000052647 0.000022293 17 6 -0.000115064 0.000019071 -0.000021072 18 1 0.000014210 0.000083129 0.000071035 19 1 -0.000056785 0.000076045 -0.000053784 20 1 -0.000006467 0.000048612 0.000021454 21 1 -0.000015654 -0.000049041 0.000005725 22 8 0.000182477 -0.000085360 0.000271486 23 8 -0.000083794 -0.000122717 -0.000035811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338859 RMS 0.000079608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221445 RMS 0.000035765 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.01D-05 DEPred=-1.15D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 2.6582D+00 1.5020D-01 Trust test= 8.77D-01 RLast= 5.01D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00267 0.00378 0.00545 0.01470 0.01603 Eigenvalues --- 0.01999 0.02063 0.02898 0.03152 0.03649 Eigenvalues --- 0.04003 0.04328 0.04571 0.04880 0.04998 Eigenvalues --- 0.05059 0.05227 0.05541 0.06760 0.06933 Eigenvalues --- 0.07475 0.07668 0.07867 0.07942 0.08085 Eigenvalues --- 0.08567 0.08746 0.08995 0.10161 0.10523 Eigenvalues --- 0.11592 0.11911 0.12064 0.15890 0.15934 Eigenvalues --- 0.16028 0.18780 0.20266 0.21967 0.23602 Eigenvalues --- 0.25178 0.26053 0.26620 0.28817 0.30560 Eigenvalues --- 0.33165 0.33494 0.33819 0.33888 0.34268 Eigenvalues --- 0.34397 0.34680 0.34977 0.35143 0.35200 Eigenvalues --- 0.35495 0.35862 0.36151 0.40620 0.41550 Eigenvalues --- 0.42489 0.50521 0.61894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.43842365D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67551 -0.61990 -0.20108 0.39287 -0.24740 Iteration 1 RMS(Cart)= 0.00358731 RMS(Int)= 0.00007604 Iteration 2 RMS(Cart)= 0.00001965 RMS(Int)= 0.00007454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86784 0.00004 0.00020 -0.00006 0.00016 2.86800 R2 2.53612 0.00000 -0.00003 -0.00001 0.00000 2.53612 R3 2.03750 0.00000 0.00004 -0.00008 -0.00004 2.03746 R4 2.09203 0.00003 0.00013 0.00001 0.00014 2.09216 R5 2.93061 -0.00003 0.00023 -0.00050 -0.00027 2.93033 R6 2.93647 -0.00005 -0.00013 -0.00001 -0.00014 2.93633 R7 2.86806 0.00004 0.00007 0.00005 0.00013 2.86819 R8 2.09223 -0.00001 -0.00001 0.00002 0.00001 2.09225 R9 2.93063 -0.00012 -0.00025 0.00006 -0.00019 2.93043 R10 2.93619 -0.00002 -0.00012 0.00018 0.00005 2.93624 R11 2.03741 0.00001 0.00004 -0.00002 0.00002 2.03743 R12 2.08769 0.00005 -0.00007 0.00007 0.00000 2.08768 R13 2.08562 -0.00004 0.00010 -0.00010 0.00000 2.08562 R14 2.91760 0.00008 -0.00001 0.00058 0.00055 2.91815 R15 2.08741 0.00007 0.00000 0.00015 0.00015 2.08756 R16 2.08585 -0.00008 0.00002 -0.00011 -0.00009 2.08576 R17 2.94311 0.00000 -0.00014 0.00030 0.00016 2.94327 R18 2.09093 0.00009 0.00010 0.00022 0.00032 2.09125 R19 2.72947 -0.00022 -0.00030 -0.00028 -0.00056 2.72891 R20 2.09210 -0.00010 -0.00009 -0.00015 -0.00024 2.09186 R21 2.72800 -0.00002 -0.00033 0.00041 0.00007 2.72807 R22 2.07772 -0.00001 -0.00031 0.00011 -0.00020 2.07752 R23 2.07700 0.00001 -0.00005 0.00003 -0.00002 2.07698 R24 2.71845 0.00003 0.00001 0.00019 0.00020 2.71864 R25 2.71817 0.00000 -0.00003 0.00024 0.00018 2.71836 A1 1.99992 -0.00001 -0.00015 0.00009 -0.00006 1.99986 A2 2.08006 0.00000 0.00009 -0.00010 -0.00001 2.08005 A3 2.20309 0.00001 0.00006 0.00002 0.00008 2.20317 A4 1.97506 -0.00001 -0.00024 -0.00010 -0.00032 1.97474 A5 1.87443 -0.00003 0.00003 -0.00025 -0.00023 1.87420 A6 1.84562 0.00006 -0.00035 0.00002 -0.00034 1.84528 A7 1.93104 0.00002 0.00010 0.00011 0.00020 1.93123 A8 1.92809 -0.00001 -0.00008 -0.00003 -0.00011 1.92798 A9 1.90636 -0.00003 0.00055 0.00026 0.00082 1.90719 A10 1.97479 -0.00001 -0.00018 0.00007 -0.00009 1.97470 A11 1.87431 -0.00001 -0.00001 -0.00015 -0.00016 1.87415 A12 1.84443 0.00003 0.00007 0.00018 0.00023 1.84466 A13 1.93097 0.00001 0.00006 0.00021 0.00026 1.93123 A14 1.92812 0.00000 -0.00020 -0.00001 -0.00020 1.92793 A15 1.90802 -0.00002 0.00027 -0.00032 -0.00005 1.90797 A16 1.99977 0.00001 -0.00008 0.00010 0.00002 1.99979 A17 2.20321 0.00000 0.00013 -0.00005 0.00009 2.20329 A18 2.08010 0.00000 -0.00005 -0.00006 -0.00011 2.07999 A19 1.90634 0.00001 0.00036 0.00013 0.00048 1.90682 A20 1.91173 0.00000 0.00017 -0.00037 -0.00020 1.91153 A21 1.91981 -0.00001 -0.00011 0.00004 -0.00006 1.91975 A22 1.85920 0.00000 -0.00026 -0.00005 -0.00032 1.85889 A23 1.93630 -0.00001 -0.00002 0.00020 0.00017 1.93647 A24 1.92940 0.00001 -0.00012 0.00004 -0.00007 1.92933 A25 1.91993 0.00000 -0.00007 -0.00002 -0.00008 1.91985 A26 1.90714 -0.00001 0.00021 -0.00018 0.00003 1.90717 A27 1.91161 -0.00002 0.00001 -0.00010 -0.00009 1.91151 A28 1.93623 0.00000 0.00007 0.00012 0.00017 1.93640 A29 1.92912 0.00002 -0.00007 0.00015 0.00009 1.92921 A30 1.85876 0.00001 -0.00014 0.00002 -0.00012 1.85864 A31 1.91475 -0.00001 -0.00012 0.00003 -0.00008 1.91467 A32 1.95235 -0.00001 -0.00025 -0.00057 -0.00084 1.95151 A33 1.94801 0.00002 0.00155 0.00080 0.00243 1.95044 A34 1.99141 0.00001 0.00007 0.00016 0.00025 1.99166 A35 1.83696 0.00000 -0.00037 -0.00021 -0.00071 1.83625 A36 1.81534 0.00000 -0.00082 -0.00015 -0.00095 1.81439 A37 1.91433 0.00002 0.00001 0.00001 0.00004 1.91437 A38 1.95027 0.00001 0.00017 0.00000 0.00015 1.95042 A39 1.95224 -0.00007 0.00073 -0.00031 0.00052 1.95275 A40 1.99208 -0.00003 -0.00004 -0.00018 -0.00019 1.99189 A41 1.83621 0.00005 -0.00018 0.00014 -0.00020 1.83601 A42 1.81398 0.00002 -0.00069 0.00034 -0.00031 1.81367 A43 2.01619 0.00002 0.00037 0.00001 0.00038 2.01656 A44 1.87464 -0.00006 -0.00062 -0.00023 -0.00075 1.87389 A45 1.87295 0.00000 -0.00030 0.00023 0.00003 1.87299 A46 1.91061 0.00004 0.00089 0.00030 0.00128 1.91189 A47 1.91240 -0.00002 0.00062 -0.00019 0.00052 1.91291 A48 1.87147 0.00003 -0.00112 -0.00013 -0.00167 1.86980 A49 1.91120 0.00001 -0.00080 0.00004 -0.00121 1.90999 A50 1.91147 -0.00010 -0.00063 -0.00021 -0.00139 1.91008 D1 3.13956 0.00001 -0.00031 0.00069 0.00036 3.13993 D2 1.00327 0.00001 -0.00031 0.00079 0.00048 1.00376 D3 -1.03081 0.00003 -0.00078 0.00060 -0.00019 -1.03100 D4 0.01351 -0.00001 0.00021 -0.00025 -0.00005 0.01346 D5 -2.12278 -0.00001 0.00021 -0.00014 0.00007 -2.12271 D6 2.12633 0.00001 -0.00026 -0.00033 -0.00060 2.12572 D7 0.00022 0.00000 0.00063 -0.00095 -0.00032 -0.00010 D8 -3.12509 -0.00003 0.00032 -0.00037 -0.00004 -3.12513 D9 3.12499 0.00002 0.00007 0.00006 0.00012 3.12512 D10 -0.00032 -0.00001 -0.00024 0.00064 0.00040 0.00009 D11 -3.08368 -0.00001 -0.00040 -0.00029 -0.00068 -3.08437 D12 1.16938 -0.00002 -0.00038 -0.00010 -0.00046 1.16891 D13 -0.95462 -0.00003 -0.00027 0.00007 -0.00020 -0.95482 D14 1.03614 0.00001 -0.00018 -0.00007 -0.00026 1.03588 D15 -0.99399 0.00000 -0.00016 0.00013 -0.00004 -0.99403 D16 -3.11798 -0.00001 -0.00005 0.00029 0.00022 -3.11776 D17 -1.08993 0.00002 -0.00051 -0.00027 -0.00079 -1.09072 D18 -3.12005 0.00002 -0.00049 -0.00007 -0.00057 -3.12062 D19 1.03914 0.00001 -0.00038 0.00009 -0.00031 1.03883 D20 0.97440 -0.00003 0.00064 0.00066 0.00133 0.97573 D21 -1.25378 -0.00002 0.00084 0.00086 0.00170 -1.25208 D22 3.00350 -0.00002 0.00104 0.00091 0.00186 3.00537 D23 3.11741 -0.00002 0.00011 0.00053 0.00066 3.11807 D24 0.88923 -0.00001 0.00030 0.00073 0.00103 0.89026 D25 -1.13667 -0.00001 0.00050 0.00078 0.00119 -1.13548 D26 -1.03793 -0.00001 0.00053 0.00082 0.00137 -1.03656 D27 3.01707 0.00000 0.00073 0.00102 0.00174 3.01882 D28 0.99117 0.00000 0.00093 0.00106 0.00191 0.99308 D29 -3.13946 -0.00003 -0.00063 0.00044 -0.00017 -3.13963 D30 -0.01291 -0.00001 -0.00034 -0.00009 -0.00042 -0.01333 D31 -1.00351 -0.00003 -0.00067 0.00065 -0.00001 -1.00352 D32 2.12304 -0.00001 -0.00038 0.00011 -0.00027 2.12277 D33 1.03183 -0.00005 -0.00034 0.00029 -0.00003 1.03180 D34 -2.12481 -0.00003 -0.00005 -0.00024 -0.00028 -2.12509 D35 0.95458 0.00001 0.00011 0.00009 0.00020 0.95478 D36 3.08416 0.00001 0.00028 0.00010 0.00038 3.08454 D37 -1.16905 0.00001 0.00023 -0.00003 0.00019 -1.16886 D38 3.11749 0.00000 -0.00008 0.00020 0.00014 3.11763 D39 -1.03612 0.00000 0.00009 0.00022 0.00032 -1.03580 D40 0.99385 0.00000 0.00004 0.00009 0.00014 0.99399 D41 -1.03854 0.00000 -0.00011 0.00012 0.00004 -1.03851 D42 1.09104 -0.00001 0.00007 0.00013 0.00021 1.09125 D43 3.12101 -0.00001 0.00002 0.00000 0.00003 3.12104 D44 -0.97913 0.00003 0.00016 0.00104 0.00118 -0.97795 D45 1.24803 0.00001 0.00024 0.00082 0.00106 1.24909 D46 -3.00957 -0.00001 -0.00004 0.00104 0.00109 -3.00848 D47 -3.12107 0.00001 0.00044 0.00085 0.00125 -3.11982 D48 -0.89392 -0.00001 0.00051 0.00063 0.00114 -0.89278 D49 1.13166 -0.00002 0.00023 0.00085 0.00117 1.13283 D50 1.03324 0.00001 0.00031 0.00081 0.00109 1.03433 D51 -3.02279 -0.00001 0.00039 0.00058 0.00097 -3.02181 D52 -0.99720 -0.00002 0.00011 0.00081 0.00100 -0.99620 D53 0.00005 0.00001 0.00025 -0.00033 -0.00007 -0.00003 D54 -2.11216 0.00001 -0.00001 -0.00017 -0.00017 -2.11233 D55 2.11321 -0.00001 0.00017 -0.00036 -0.00018 2.11303 D56 2.11122 0.00001 0.00061 0.00000 0.00060 2.11182 D57 -0.00099 0.00002 0.00035 0.00015 0.00050 -0.00049 D58 -2.05881 0.00000 0.00053 -0.00004 0.00049 -2.05832 D59 -2.11338 0.00001 0.00019 0.00008 0.00027 -2.11312 D60 2.05759 0.00001 -0.00007 0.00024 0.00017 2.05776 D61 -0.00022 -0.00001 0.00011 0.00005 0.00016 -0.00006 D62 0.00317 0.00001 -0.00043 -0.00127 -0.00170 0.00147 D63 -2.20044 0.00001 -0.00063 -0.00115 -0.00178 -2.20223 D64 2.10560 -0.00002 0.00034 -0.00155 -0.00119 2.10441 D65 2.20940 -0.00001 -0.00081 -0.00189 -0.00270 2.20669 D66 0.00578 -0.00001 -0.00101 -0.00177 -0.00278 0.00300 D67 -1.97136 -0.00004 -0.00004 -0.00217 -0.00219 -1.97355 D68 -2.09490 -0.00001 -0.00199 -0.00212 -0.00414 -2.09904 D69 1.98467 -0.00001 -0.00219 -0.00200 -0.00422 1.98045 D70 0.00753 -0.00005 -0.00122 -0.00240 -0.00363 0.00391 D71 -1.89029 0.00006 0.00836 0.00230 0.01065 -1.87964 D72 0.18568 0.00006 0.00881 0.00264 0.01142 0.19711 D73 2.28498 0.00007 0.00834 0.00265 0.01096 2.29593 D74 1.87906 0.00004 -0.00651 0.00130 -0.00521 1.87385 D75 -0.19821 0.00002 -0.00680 0.00137 -0.00540 -0.20361 D76 -2.29730 0.00002 -0.00634 0.00135 -0.00495 -2.30225 D77 -2.32119 -0.00006 -0.01201 -0.00200 -0.01395 -2.33514 D78 1.76047 -0.00006 -0.01264 -0.00205 -0.01474 1.74574 D79 -0.31283 -0.00007 -0.01323 -0.00191 -0.01509 -0.32792 D80 2.32765 -0.00004 0.01095 -0.00004 0.01085 2.33850 D81 -1.75399 -0.00003 0.01162 0.00000 0.01167 -1.74232 D82 0.31816 0.00002 0.01239 0.00018 0.01252 0.33068 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020375 0.001800 NO RMS Displacement 0.003591 0.001200 NO Predicted change in Energy=-1.241392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639414 0.167167 0.341676 2 6 0 -1.226628 0.868644 -0.939299 3 6 0 -1.147550 -1.732377 -1.054437 4 6 0 -1.598624 -1.172961 0.282441 5 1 0 -1.944480 0.758569 1.189998 6 1 0 -1.270578 1.972374 -0.864615 7 1 0 -1.124502 -2.839065 -1.077577 8 1 0 -1.864989 -1.854356 1.074390 9 6 0 -2.160054 0.359268 -2.067934 10 1 0 -1.847979 0.806870 -3.028530 11 1 0 -3.190308 0.707464 -1.879756 12 6 0 -2.113190 -1.182730 -2.136176 13 1 0 -1.777632 -1.523983 -3.131808 14 1 0 -3.120042 -1.607887 -1.982141 15 6 0 0.227181 0.400983 -1.225910 16 6 0 0.274765 -1.154334 -1.293506 17 6 0 0.750233 -0.268109 -3.420509 18 1 0 0.949673 0.844945 -0.514881 19 1 0 1.022959 -1.613860 -0.619404 20 1 0 1.715356 -0.214836 -3.944270 21 1 0 -0.139604 -0.269193 -4.065639 22 8 0 0.689066 0.850662 -2.518120 23 8 0 0.764782 -1.460779 -2.616402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517683 0.000000 3 C 2.408180 2.604769 0.000000 4 C 1.342057 2.408149 1.517781 0.000000 5 H 1.078180 2.249741 3.446360 2.161963 0.000000 6 H 2.202260 1.107126 3.711650 3.363998 2.479698 7 H 3.364052 3.711692 1.107170 2.202350 4.330962 8 H 2.162016 3.446329 2.249779 1.078162 2.616689 9 C 2.472689 1.550666 2.535216 2.861327 3.289382 10 H 3.436715 2.180546 3.291720 3.865804 4.219909 11 H 2.762599 2.183227 3.287376 3.277888 3.313320 12 C 2.861195 2.535083 1.550719 2.472768 3.854937 13 H 3.865771 3.291712 2.180803 3.436911 4.890387 14 H 3.277682 3.287209 2.183313 2.762644 4.128501 15 C 2.448708 1.553838 2.543721 2.843587 3.268117 16 C 2.843285 2.544029 1.553792 2.448172 3.840838 17 C 4.478160 3.369954 3.368079 4.477469 5.438044 18 H 2.810062 2.217426 3.366312 3.346863 3.360089 19 H 3.344244 3.365383 2.216847 2.807208 4.208093 20 H 5.456165 4.342700 4.341693 5.455782 6.379861 21 H 4.675924 3.500042 3.496313 4.674542 5.651158 22 O 3.750656 2.482515 3.491077 4.143878 4.549086 23 O 4.144948 3.493508 2.484052 3.751242 5.172454 6 7 8 9 10 6 H 0.000000 7 H 4.818364 0.000000 8 H 4.330927 2.479705 0.000000 9 C 2.200285 3.504641 3.855048 0.000000 10 H 2.524742 4.197914 4.890437 1.104755 0.000000 11 H 2.513140 4.181975 4.128726 1.103665 1.769580 12 C 3.504503 2.200359 3.289441 1.544219 2.196621 13 H 4.197830 2.525051 4.220057 2.196522 2.334201 14 H 4.181823 2.513208 3.313350 2.190579 2.923034 15 C 2.200701 3.513824 3.841238 2.531726 2.778575 16 C 3.514020 2.200657 3.267340 2.969692 3.370857 17 C 3.954243 3.951427 5.436882 3.269989 2.839002 18 H 2.514543 4.265063 4.211215 3.509738 3.761216 19 H 4.263978 2.514487 3.356639 4.015351 4.461627 20 H 4.814973 4.813449 6.379173 4.343850 3.818353 21 H 4.068203 4.062362 5.648858 2.909984 2.269813 22 O 2.798664 4.356407 5.171698 2.926024 2.588249 23 O 4.358667 2.799473 4.548906 3.488274 3.484050 11 12 13 14 15 11 H 0.000000 12 C 2.190610 0.000000 13 H 2.922781 1.104688 0.000000 14 H 2.318679 1.103737 1.769417 0.000000 15 C 3.492947 2.968850 3.370047 3.976348 0.000000 16 C 3.977024 2.532435 2.779987 3.493514 1.557512 17 C 4.342065 3.268827 2.837370 4.340845 2.353197 18 H 4.361334 4.015121 4.460754 4.973109 1.106643 19 H 4.972792 3.510257 3.763451 4.361370 2.249601 20 H 5.401703 4.343246 3.817712 5.401075 3.159649 21 H 3.877982 2.907305 2.264879 3.875058 2.940702 22 O 3.934153 3.483275 3.478527 4.565198 1.444077 23 O 4.570193 2.930981 2.594900 3.939008 2.385087 16 17 18 19 20 16 C 0.000000 17 C 2.352787 0.000000 18 H 2.249194 3.117907 0.000000 19 H 1.106965 3.119553 2.462116 0.000000 20 H 3.159827 1.099375 3.670166 3.673066 0.000000 21 H 2.939370 1.099092 3.877591 3.877656 1.859720 22 O 2.385652 1.438644 2.020128 3.128974 2.054863 23 O 1.443633 1.438492 3.125210 2.019428 2.054068 21 22 23 21 H 0.000000 22 O 2.082206 0.000000 23 O 2.082806 2.314768 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021491 0.667609 0.661306 2 6 0 -0.793908 1.302053 0.033706 3 6 0 -0.791776 -1.302700 0.024898 4 6 0 -2.020420 -0.674441 0.656863 5 1 0 -2.802283 1.302978 1.047494 6 1 0 -0.820304 2.408765 0.048547 7 1 0 -0.816520 -2.409570 0.032126 8 1 0 -2.800144 -1.313696 1.038722 9 6 0 -0.693864 0.776860 -1.421879 10 1 0 0.224428 1.174221 -1.890204 11 1 0 -1.540849 1.165459 -2.013219 12 6 0 -0.692623 -0.767350 -1.427100 13 1 0 0.226041 -1.159965 -1.898530 14 1 0 -1.539115 -1.153206 -2.021071 15 6 0 0.417275 0.776478 0.852985 16 6 0 0.417886 -0.781029 0.848819 17 6 0 2.292384 0.001022 -0.338722 18 1 0 0.456304 1.225914 1.863501 19 1 0 0.454249 -1.236193 1.857222 20 1 0 3.348938 0.001605 -0.034880 21 1 0 2.111048 0.001956 -1.422752 22 8 0 1.674620 1.157428 0.253553 23 8 0 1.677559 -1.157338 0.252422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944326 1.1850511 1.0825419 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1893969034 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001308 -0.000087 0.000217 Ang= 0.15 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) = -0.113670399483 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034685 -0.000031904 0.000022449 2 6 0.000088386 -0.000017245 0.000008003 3 6 0.000043660 -0.000010751 -0.000039656 4 6 -0.000072453 0.000007912 -0.000032365 5 1 0.000003787 -0.000000645 0.000001441 6 1 0.000006132 0.000005008 0.000002845 7 1 -0.000001934 0.000017300 -0.000003536 8 1 0.000004939 0.000003431 0.000007345 9 6 -0.000057268 -0.000037180 0.000045712 10 1 -0.000000563 -0.000012389 -0.000026370 11 1 0.000021627 -0.000025432 -0.000005484 12 6 -0.000053622 0.000012242 0.000070212 13 1 0.000021454 0.000001842 -0.000027210 14 1 0.000048763 0.000032384 0.000007556 15 6 -0.000026485 0.000105778 -0.000122696 16 6 0.000084979 -0.000047639 0.000132713 17 6 0.000092719 0.000047737 -0.000068225 18 1 0.000008731 0.000035267 0.000045055 19 1 -0.000027932 0.000037725 -0.000015839 20 1 0.000008763 0.000030306 0.000006592 21 1 0.000004665 -0.000026691 -0.000006587 22 8 -0.000006908 -0.000044244 0.000072834 23 8 -0.000156752 -0.000082815 -0.000074787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156752 RMS 0.000048792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072099 RMS 0.000020866 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.51D-06 DEPred=-1.24D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-02 DXNew= 2.6582D+00 1.2096D-01 Trust test= 1.22D+00 RLast= 4.03D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00342 0.00374 0.00454 0.01469 0.01599 Eigenvalues --- 0.02000 0.02057 0.02888 0.03055 0.03517 Eigenvalues --- 0.03984 0.04318 0.04580 0.04862 0.05002 Eigenvalues --- 0.05074 0.05203 0.05539 0.06757 0.06946 Eigenvalues --- 0.07555 0.07670 0.07864 0.07940 0.08094 Eigenvalues --- 0.08517 0.08745 0.08987 0.10159 0.10385 Eigenvalues --- 0.11576 0.11921 0.12017 0.15904 0.15937 Eigenvalues --- 0.16024 0.18757 0.20321 0.21968 0.23638 Eigenvalues --- 0.25365 0.26066 0.26612 0.28729 0.30571 Eigenvalues --- 0.33163 0.33492 0.33800 0.33878 0.34230 Eigenvalues --- 0.34397 0.34664 0.34940 0.35144 0.35180 Eigenvalues --- 0.35540 0.35615 0.36181 0.40629 0.41512 Eigenvalues --- 0.42455 0.49955 0.61892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.24604748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03521 0.06681 -0.12266 -0.11455 0.13519 Iteration 1 RMS(Cart)= 0.00261663 RMS(Int)= 0.00003943 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00003862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86800 0.00003 -0.00002 0.00009 0.00006 2.86806 R2 2.53612 -0.00002 -0.00007 0.00001 -0.00009 2.53603 R3 2.03746 0.00000 0.00004 -0.00004 0.00000 2.03746 R4 2.09216 0.00000 0.00007 -0.00003 0.00005 2.09221 R5 2.93033 0.00002 -0.00006 0.00028 0.00022 2.93056 R6 2.93633 -0.00001 -0.00008 0.00006 -0.00002 2.93631 R7 2.86819 0.00000 -0.00008 0.00001 -0.00008 2.86811 R8 2.09225 -0.00002 -0.00004 -0.00004 -0.00008 2.09217 R9 2.93043 -0.00005 -0.00001 -0.00021 -0.00022 2.93021 R10 2.93624 -0.00001 0.00006 0.00004 0.00010 2.93634 R11 2.03743 0.00000 0.00005 -0.00003 0.00002 2.03745 R12 2.08768 0.00002 0.00003 0.00006 0.00009 2.08778 R13 2.08562 -0.00003 -0.00013 0.00001 -0.00012 2.08550 R14 2.91815 -0.00006 0.00005 -0.00014 -0.00008 2.91807 R15 2.08756 0.00003 0.00017 0.00003 0.00019 2.08775 R16 2.08576 -0.00006 -0.00021 -0.00005 -0.00025 2.08551 R17 2.94327 0.00005 -0.00029 0.00017 -0.00012 2.94315 R18 2.09125 0.00005 0.00010 0.00007 0.00018 2.09143 R19 2.72891 -0.00004 -0.00032 -0.00004 -0.00036 2.72855 R20 2.09186 -0.00004 -0.00024 -0.00004 -0.00028 2.09158 R21 2.72807 0.00007 0.00000 0.00026 0.00025 2.72832 R22 2.07752 0.00001 0.00003 0.00006 0.00008 2.07760 R23 2.07698 0.00000 0.00002 -0.00001 0.00001 2.07699 R24 2.71864 0.00003 -0.00008 0.00004 -0.00002 2.71862 R25 2.71836 0.00006 -0.00010 0.00018 0.00009 2.71845 A1 1.99986 -0.00001 -0.00001 -0.00003 -0.00004 1.99982 A2 2.08005 0.00000 0.00000 0.00002 0.00002 2.08006 A3 2.20317 0.00000 0.00000 0.00002 0.00002 2.20318 A4 1.97474 0.00000 -0.00024 0.00013 -0.00011 1.97463 A5 1.87420 -0.00005 0.00016 -0.00023 -0.00007 1.87413 A6 1.84528 0.00004 0.00024 -0.00021 0.00004 1.84532 A7 1.93123 0.00001 0.00027 -0.00004 0.00024 1.93147 A8 1.92798 -0.00002 -0.00008 -0.00004 -0.00012 1.92786 A9 1.90719 0.00001 -0.00036 0.00039 0.00001 1.90720 A10 1.97470 0.00000 -0.00004 0.00002 -0.00003 1.97467 A11 1.87415 -0.00003 0.00010 -0.00016 -0.00006 1.87410 A12 1.84466 0.00002 0.00043 0.00012 0.00057 1.84523 A13 1.93123 0.00000 0.00032 -0.00020 0.00012 1.93135 A14 1.92793 0.00000 -0.00019 0.00010 -0.00009 1.92783 A15 1.90797 0.00001 -0.00065 0.00014 -0.00052 1.90745 A16 1.99979 0.00001 0.00001 0.00003 0.00004 1.99983 A17 2.20329 -0.00001 0.00004 -0.00007 -0.00003 2.20327 A18 2.07999 0.00000 -0.00006 0.00005 -0.00001 2.07998 A19 1.90682 0.00001 -0.00010 0.00021 0.00010 1.90692 A20 1.91153 0.00001 0.00019 0.00001 0.00020 1.91173 A21 1.91975 0.00001 -0.00006 0.00007 0.00002 1.91976 A22 1.85889 0.00000 0.00022 -0.00005 0.00016 1.85905 A23 1.93647 -0.00002 -0.00039 -0.00004 -0.00042 1.93605 A24 1.92933 -0.00001 0.00015 -0.00020 -0.00006 1.92927 A25 1.91985 0.00002 0.00001 -0.00002 -0.00002 1.91983 A26 1.90717 0.00000 -0.00030 0.00007 -0.00023 1.90694 A27 1.91151 -0.00001 0.00020 -0.00007 0.00013 1.91164 A28 1.93640 -0.00002 -0.00037 0.00006 -0.00031 1.93610 A29 1.92921 0.00000 0.00017 -0.00011 0.00006 1.92928 A30 1.85864 0.00001 0.00030 0.00007 0.00037 1.85900 A31 1.91467 -0.00003 0.00001 -0.00012 -0.00011 1.91456 A32 1.95151 -0.00001 -0.00003 -0.00033 -0.00035 1.95116 A33 1.95044 0.00003 -0.00062 0.00045 -0.00023 1.95021 A34 1.99166 0.00002 -0.00009 0.00012 0.00001 1.99168 A35 1.83625 -0.00001 0.00030 -0.00005 0.00033 1.83658 A36 1.81439 0.00000 0.00045 -0.00002 0.00041 1.81481 A37 1.91437 0.00001 0.00007 0.00005 0.00012 1.91449 A38 1.95042 -0.00001 0.00052 -0.00008 0.00044 1.95087 A39 1.95275 -0.00001 -0.00167 -0.00012 -0.00184 1.95091 A40 1.99189 0.00000 -0.00023 0.00006 -0.00018 1.99171 A41 1.83601 0.00000 0.00045 -0.00005 0.00047 1.83647 A42 1.81367 0.00001 0.00081 0.00013 0.00092 1.81459 A43 2.01656 0.00000 0.00004 -0.00004 0.00000 2.01657 A44 1.87389 0.00000 -0.00016 0.00004 -0.00016 1.87373 A45 1.87299 0.00004 0.00042 0.00020 0.00056 1.87354 A46 1.91189 0.00001 -0.00036 0.00003 -0.00038 1.91151 A47 1.91291 -0.00002 -0.00088 -0.00011 -0.00104 1.91188 A48 1.86980 -0.00003 0.00106 -0.00013 0.00116 1.87095 A49 1.90999 0.00005 0.00054 0.00014 0.00095 1.91094 A50 1.91008 0.00000 0.00055 0.00013 0.00093 1.91101 D1 3.13993 -0.00001 0.00019 -0.00030 -0.00010 3.13982 D2 1.00376 0.00001 -0.00011 -0.00017 -0.00028 1.00347 D3 -1.03100 0.00000 0.00011 -0.00040 -0.00029 -1.03128 D4 0.01346 -0.00001 0.00065 -0.00045 0.00020 0.01367 D5 -2.12271 0.00000 0.00035 -0.00032 0.00002 -2.12268 D6 2.12572 0.00000 0.00057 -0.00055 0.00002 2.12575 D7 -0.00010 0.00000 0.00010 0.00027 0.00036 0.00026 D8 -3.12513 -0.00001 0.00059 -0.00035 0.00023 -3.12490 D9 3.12512 0.00001 -0.00040 0.00043 0.00003 3.12514 D10 0.00009 -0.00001 0.00009 -0.00019 -0.00010 -0.00001 D11 -3.08437 -0.00001 0.00065 -0.00024 0.00041 -3.08396 D12 1.16891 -0.00002 0.00034 -0.00030 0.00003 1.16895 D13 -0.95482 -0.00002 0.00007 -0.00011 -0.00003 -0.95485 D14 1.03588 0.00001 0.00067 -0.00023 0.00044 1.03632 D15 -0.99403 0.00000 0.00036 -0.00029 0.00007 -0.99396 D16 -3.11776 -0.00001 0.00009 -0.00010 0.00000 -3.11776 D17 -1.09072 0.00002 0.00084 -0.00042 0.00043 -1.09030 D18 -3.12062 0.00000 0.00052 -0.00048 0.00005 -3.12057 D19 1.03883 0.00000 0.00026 -0.00028 -0.00001 1.03882 D20 0.97573 -0.00002 0.00009 0.00054 0.00062 0.97635 D21 -1.25208 -0.00001 0.00023 0.00073 0.00096 -1.25112 D22 3.00537 -0.00003 0.00009 0.00068 0.00082 3.00619 D23 3.11807 0.00000 -0.00009 0.00055 0.00045 3.11852 D24 0.89026 0.00000 0.00005 0.00074 0.00079 0.89105 D25 -1.13548 -0.00001 -0.00009 0.00069 0.00065 -1.13483 D26 -1.03656 0.00001 -0.00004 0.00074 0.00068 -1.03588 D27 3.01882 0.00002 0.00010 0.00092 0.00102 3.01984 D28 0.99308 0.00000 -0.00004 0.00087 0.00088 0.99396 D29 -3.13963 -0.00001 -0.00042 -0.00005 -0.00047 -3.14010 D30 -0.01333 0.00001 -0.00088 0.00052 -0.00036 -0.01369 D31 -1.00352 -0.00003 0.00003 -0.00040 -0.00037 -1.00390 D32 2.12277 -0.00001 -0.00043 0.00017 -0.00026 2.12251 D33 1.03180 -0.00002 -0.00046 -0.00026 -0.00072 1.03108 D34 -2.12509 0.00000 -0.00092 0.00031 -0.00061 -2.12570 D35 0.95478 0.00002 -0.00008 0.00013 0.00005 0.95483 D36 3.08454 0.00001 -0.00073 0.00023 -0.00049 3.08405 D37 -1.16886 0.00002 -0.00043 0.00032 -0.00010 -1.16896 D38 3.11763 0.00000 0.00014 -0.00008 0.00005 3.11768 D39 -1.03580 -0.00001 -0.00051 0.00003 -0.00048 -1.03628 D40 0.99399 0.00000 -0.00021 0.00011 -0.00010 0.99389 D41 -1.03851 0.00000 -0.00032 0.00000 -0.00033 -1.03884 D42 1.09125 0.00000 -0.00096 0.00010 -0.00087 1.09039 D43 3.12104 0.00000 -0.00067 0.00019 -0.00048 3.12056 D44 -0.97795 0.00000 0.00056 0.00044 0.00101 -0.97694 D45 1.24909 0.00001 0.00070 0.00051 0.00120 1.25029 D46 -3.00848 0.00001 0.00097 0.00054 0.00147 -3.00702 D47 -3.11982 -0.00001 0.00044 0.00029 0.00074 -3.11908 D48 -0.89278 -0.00001 0.00058 0.00035 0.00093 -0.89185 D49 1.13283 0.00000 0.00085 0.00038 0.00120 1.13403 D50 1.03433 -0.00002 0.00060 0.00039 0.00099 1.03532 D51 -3.02181 -0.00001 0.00073 0.00045 0.00118 -3.02063 D52 -0.99620 -0.00001 0.00100 0.00048 0.00145 -0.99475 D53 -0.00003 0.00001 0.00002 0.00007 0.00009 0.00007 D54 -2.11233 0.00001 0.00063 -0.00004 0.00059 -2.11174 D55 2.11303 0.00000 0.00039 -0.00010 0.00029 2.11331 D56 2.11182 0.00001 -0.00040 0.00036 -0.00004 2.11178 D57 -0.00049 0.00001 0.00022 0.00024 0.00046 -0.00003 D58 -2.05832 0.00001 -0.00003 0.00019 0.00016 -2.05816 D59 -2.11312 0.00000 -0.00027 0.00014 -0.00013 -2.11325 D60 2.05776 0.00000 0.00034 0.00002 0.00036 2.05813 D61 -0.00006 -0.00001 0.00009 -0.00003 0.00006 0.00000 D62 0.00147 0.00001 -0.00042 -0.00061 -0.00102 0.00045 D63 -2.20223 0.00001 -0.00098 -0.00059 -0.00157 -2.20380 D64 2.10441 0.00000 -0.00211 -0.00075 -0.00287 2.10154 D65 2.20669 -0.00001 -0.00053 -0.00105 -0.00158 2.20511 D66 0.00300 -0.00001 -0.00109 -0.00103 -0.00213 0.00087 D67 -1.97355 -0.00002 -0.00222 -0.00119 -0.00343 -1.97698 D68 -2.09904 -0.00001 0.00015 -0.00105 -0.00088 -2.09992 D69 1.98045 -0.00001 -0.00042 -0.00103 -0.00143 1.97902 D70 0.00391 -0.00002 -0.00155 -0.00119 -0.00273 0.00117 D71 -1.87964 0.00002 -0.00467 0.00086 -0.00381 -1.88345 D72 0.19711 0.00000 -0.00481 0.00093 -0.00387 0.19324 D73 2.29593 0.00002 -0.00457 0.00103 -0.00352 2.29242 D74 1.87385 0.00004 0.00683 0.00102 0.00785 1.88170 D75 -0.20361 0.00004 0.00737 0.00105 0.00841 -0.19520 D76 -2.30225 0.00003 0.00705 0.00094 0.00798 -2.29427 D77 -2.33514 0.00000 0.00852 -0.00048 0.00800 -2.32714 D78 1.74574 -0.00001 0.00881 -0.00049 0.00835 1.75408 D79 -0.32792 0.00003 0.00946 -0.00029 0.00913 -0.31879 D80 2.33850 -0.00005 -0.00998 -0.00045 -0.01040 2.32810 D81 -1.74232 -0.00004 -0.01022 -0.00044 -0.01070 -1.75302 D82 0.33068 -0.00005 -0.01054 -0.00054 -0.01105 0.31963 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.014313 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-2.840694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638954 0.167432 0.342271 2 6 0 -1.227077 0.868518 -0.939248 3 6 0 -1.148242 -1.732500 -1.053647 4 6 0 -1.598514 -1.172673 0.283280 5 1 0 -1.943442 0.759086 1.190625 6 1 0 -1.270846 1.972288 -0.864708 7 1 0 -1.125035 -2.839153 -1.076358 8 1 0 -1.864562 -1.853834 1.075554 9 6 0 -2.161430 0.358674 -2.067068 10 1 0 -1.849912 0.805569 -3.028231 11 1 0 -3.191549 0.706825 -1.878442 12 6 0 -2.114570 -1.183300 -2.134831 13 1 0 -1.779140 -1.524574 -3.130611 14 1 0 -3.121189 -1.608439 -1.980187 15 6 0 0.226523 0.400816 -1.226798 16 6 0 0.273765 -1.154427 -1.294823 17 6 0 0.753314 -0.267195 -3.421506 18 1 0 0.949173 0.844473 -0.515593 19 1 0 1.023290 -1.613947 -0.622438 20 1 0 1.722170 -0.214793 -3.938514 21 1 0 -0.132030 -0.266138 -4.072799 22 8 0 0.687470 0.851128 -2.518911 23 8 0 0.759225 -1.461360 -2.619426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517714 0.000000 3 C 2.408137 2.604726 0.000000 4 C 1.342011 2.408111 1.517737 0.000000 5 H 1.078180 2.249780 3.446316 2.161930 0.000000 6 H 2.202228 1.107150 3.711628 3.363930 2.479644 7 H 3.363952 3.711608 1.107130 2.202262 4.330857 8 H 2.161970 3.446304 2.249740 1.078174 2.616642 9 C 2.472745 1.550785 2.535070 2.861124 3.289439 10 H 3.436860 2.180765 3.291370 3.865585 4.220148 11 H 2.762800 2.183434 3.287202 3.277700 3.313559 12 C 2.861245 2.535157 1.550603 2.472587 3.854971 13 H 3.865676 3.291465 2.180607 3.436731 4.890315 14 H 3.277888 3.287329 2.183207 2.762556 4.128718 15 C 2.448765 1.553828 2.543815 2.843759 3.268185 16 C 2.843568 2.543868 1.553846 2.448708 3.841222 17 C 4.480834 3.372447 3.371912 4.480673 5.440359 18 H 2.809398 2.217234 3.365923 3.346309 3.359418 19 H 3.345373 3.365583 2.217103 2.808720 4.209511 20 H 5.456040 4.343641 4.343404 5.456008 6.379123 21 H 4.685259 3.507950 3.506877 4.684849 5.660029 22 O 3.750474 2.482162 3.491701 4.144125 4.548717 23 O 4.144379 3.492381 2.482662 3.750730 5.172164 6 7 8 9 10 6 H 0.000000 7 H 4.818301 0.000000 8 H 4.330857 2.479612 0.000000 9 C 2.200582 3.504528 3.854788 0.000000 10 H 2.525348 4.197529 4.890162 1.104805 0.000000 11 H 2.513594 4.181839 4.128433 1.103600 1.769677 12 C 3.504686 2.200316 3.289177 1.544174 2.196317 13 H 4.197705 2.525060 4.219897 2.196337 2.333465 14 H 4.182066 2.513204 3.313138 2.190484 2.922666 15 C 2.200625 3.513793 3.841472 2.531828 2.778591 16 C 3.513854 2.200607 3.268072 2.969177 3.369909 17 C 3.955975 3.955108 5.440059 3.274439 2.842935 18 H 2.514426 4.264493 4.210667 3.509833 3.761614 19 H 4.264134 2.514453 3.358632 4.015051 4.460626 20 H 4.815575 4.815161 6.379026 4.348969 3.824856 21 H 4.074224 4.072484 5.659327 2.920927 2.278332 22 O 2.797927 4.357099 5.172027 2.926245 2.588395 23 O 4.357771 2.798179 4.548754 3.485377 3.480472 11 12 13 14 15 11 H 0.000000 12 C 2.190478 0.000000 13 H 2.922665 1.104790 0.000000 14 H 2.318566 1.103603 1.769635 0.000000 15 C 3.493065 2.968950 3.369617 3.976416 0.000000 16 C 3.976590 2.531914 2.778767 3.493074 1.557447 17 C 4.346460 3.274071 2.842349 4.346046 2.353826 18 H 4.361409 4.015012 4.460314 4.972893 1.106737 19 H 4.972766 3.509836 3.761985 4.361218 2.249302 20 H 5.407209 4.348776 3.824579 5.406979 3.157426 21 H 3.888768 2.920166 2.276917 3.887914 2.945015 22 O 3.934186 3.483941 3.478837 4.565696 1.443887 23 O 4.567133 2.927600 2.590097 3.935463 2.385558 16 17 18 19 20 16 C 0.000000 17 C 2.353706 0.000000 18 H 2.249217 3.117451 0.000000 19 H 1.106819 3.117917 2.461856 0.000000 20 H 3.157513 1.099420 3.665509 3.666391 0.000000 21 H 2.944635 1.099098 3.880228 3.880250 1.859765 22 O 2.385749 1.438632 2.020351 3.128255 2.054766 23 O 1.443764 1.438540 3.127149 2.020142 2.054552 21 22 23 21 H 0.000000 22 O 2.081929 0.000000 23 O 2.082110 2.315784 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021350 0.670209 0.660002 2 6 0 -0.793492 1.302307 0.030499 3 6 0 -0.792949 -1.302418 0.028416 4 6 0 -2.021161 -0.671802 0.658769 5 1 0 -2.801729 1.307026 1.044637 6 1 0 -0.819280 2.409090 0.042644 7 1 0 -0.818268 -2.409210 0.038753 8 1 0 -2.801303 -1.309615 1.042216 9 6 0 -0.694094 0.773118 -1.423809 10 1 0 0.224554 1.168302 -1.893393 11 1 0 -1.540843 1.160533 -2.016144 12 6 0 -0.693723 -0.771055 -1.424917 13 1 0 0.225072 -1.165163 -1.895081 14 1 0 -1.540287 -1.158033 -2.017807 15 6 0 0.417571 0.778243 0.850905 16 6 0 0.417705 -0.779203 0.850001 17 6 0 2.295852 0.000187 -0.335345 18 1 0 0.456180 1.229833 1.860579 19 1 0 0.455513 -1.232023 1.859244 20 1 0 3.350115 0.000455 -0.023492 21 1 0 2.122731 0.000267 -1.420723 22 8 0 1.674672 1.157956 0.250632 23 8 0 1.675502 -1.157828 0.250799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949173 1.1847044 1.0819692 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1667638697 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001131 0.000052 0.000196 Ang= 0.13 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) = -0.113671362075 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052744 0.000021672 -0.000002520 2 6 0.000031244 -0.000005825 -0.000019859 3 6 0.000075682 -0.000016144 0.000012794 4 6 -0.000013975 -0.000036125 0.000003629 5 1 0.000006219 0.000002226 -0.000000478 6 1 -0.000011343 -0.000011563 -0.000019376 7 1 -0.000003001 -0.000007091 -0.000004916 8 1 0.000004211 0.000002785 0.000004984 9 6 0.000021879 0.000004358 0.000032884 10 1 0.000005594 0.000004508 0.000011685 11 1 0.000013642 0.000001243 0.000008176 12 6 -0.000021464 0.000024853 -0.000019907 13 1 0.000002929 0.000000097 -0.000003312 14 1 -0.000000551 0.000003382 0.000000599 15 6 -0.000046141 0.000019005 -0.000077635 16 6 -0.000014568 0.000008064 0.000003738 17 6 -0.000072141 0.000030995 0.000039256 18 1 0.000008711 0.000016556 0.000009101 19 1 -0.000000989 -0.000000522 -0.000006666 20 1 0.000000046 0.000004845 0.000000956 21 1 0.000001053 -0.000009784 0.000000738 22 8 0.000055673 -0.000033176 0.000029147 23 8 0.000010035 -0.000024357 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077635 RMS 0.000023938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059879 RMS 0.000012039 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -9.63D-07 DEPred=-2.84D-07 R= 3.39D+00 Trust test= 3.39D+00 RLast= 2.96D-02 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00345 0.00422 0.01472 0.01628 Eigenvalues --- 0.02015 0.02095 0.02657 0.02934 0.03423 Eigenvalues --- 0.03986 0.04311 0.04584 0.04845 0.05001 Eigenvalues --- 0.05075 0.05202 0.05541 0.06813 0.06934 Eigenvalues --- 0.07424 0.07669 0.07822 0.07927 0.08035 Eigenvalues --- 0.08116 0.08706 0.08821 0.10174 0.10312 Eigenvalues --- 0.11588 0.11879 0.11969 0.15908 0.15953 Eigenvalues --- 0.16100 0.18866 0.20949 0.22792 0.23769 Eigenvalues --- 0.25494 0.26108 0.26625 0.28347 0.30608 Eigenvalues --- 0.33184 0.33396 0.33769 0.33933 0.34067 Eigenvalues --- 0.34396 0.34626 0.34954 0.35089 0.35147 Eigenvalues --- 0.35310 0.35604 0.36316 0.40007 0.41353 Eigenvalues --- 0.42599 0.50846 0.62108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.28073215D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96248 0.37258 -0.43926 0.11021 -0.00602 Iteration 1 RMS(Cart)= 0.00088355 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86806 0.00001 0.00002 0.00008 0.00010 2.86816 R2 2.53603 0.00003 -0.00001 0.00005 0.00004 2.53608 R3 2.03746 0.00000 -0.00002 0.00001 -0.00001 2.03745 R4 2.09221 -0.00001 0.00002 -0.00003 -0.00001 2.09220 R5 2.93056 -0.00006 -0.00020 -0.00001 -0.00021 2.93035 R6 2.93631 -0.00002 -0.00012 0.00000 -0.00012 2.93619 R7 2.86811 0.00001 0.00002 0.00003 0.00004 2.86815 R8 2.09217 0.00001 0.00001 0.00000 0.00001 2.09218 R9 2.93021 0.00003 0.00004 0.00012 0.00017 2.93038 R10 2.93634 -0.00003 -0.00003 -0.00009 -0.00012 2.93622 R11 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R12 2.08778 -0.00001 0.00002 -0.00004 -0.00002 2.08776 R13 2.08550 -0.00001 -0.00005 0.00002 -0.00003 2.08547 R14 2.91807 -0.00001 0.00014 -0.00016 -0.00002 2.91805 R15 2.08775 0.00000 0.00007 -0.00004 0.00003 2.08778 R16 2.08551 0.00000 -0.00005 0.00001 -0.00003 2.08547 R17 2.94315 0.00001 0.00007 0.00005 0.00012 2.94327 R18 2.09143 0.00002 0.00011 0.00000 0.00012 2.09155 R19 2.72855 -0.00005 -0.00013 -0.00005 -0.00018 2.72838 R20 2.09158 0.00000 -0.00007 0.00001 -0.00006 2.09153 R21 2.72832 -0.00002 0.00006 -0.00002 0.00004 2.72835 R22 2.07760 0.00000 -0.00003 -0.00001 -0.00004 2.07757 R23 2.07699 0.00000 0.00000 -0.00002 -0.00001 2.07698 R24 2.71862 -0.00003 0.00006 -0.00010 -0.00004 2.71858 R25 2.71845 0.00000 0.00007 -0.00001 0.00006 2.71851 A1 1.99982 0.00000 0.00001 -0.00002 0.00000 1.99982 A2 2.08006 0.00000 -0.00003 0.00000 -0.00002 2.08004 A3 2.20318 0.00000 0.00002 0.00002 0.00003 2.20321 A4 1.97463 0.00000 -0.00011 0.00016 0.00005 1.97468 A5 1.87413 -0.00001 -0.00017 -0.00004 -0.00021 1.87391 A6 1.84532 0.00002 0.00010 -0.00002 0.00009 1.84541 A7 1.93147 -0.00001 0.00002 -0.00016 -0.00014 1.93133 A8 1.92786 0.00001 0.00000 0.00003 0.00003 1.92788 A9 1.90720 -0.00001 0.00017 0.00003 0.00020 1.90740 A10 1.97467 0.00000 0.00000 0.00005 0.00005 1.97472 A11 1.87410 -0.00001 -0.00015 -0.00003 -0.00018 1.87391 A12 1.84523 0.00002 0.00013 0.00002 0.00016 1.84539 A13 1.93135 0.00001 0.00008 -0.00009 -0.00001 1.93134 A14 1.92783 0.00000 -0.00004 0.00006 0.00002 1.92786 A15 1.90745 -0.00002 -0.00003 -0.00001 -0.00004 1.90741 A16 1.99983 -0.00001 -0.00002 0.00000 -0.00002 1.99981 A17 2.20327 0.00000 0.00002 -0.00003 -0.00001 2.20325 A18 2.07998 0.00001 -0.00001 0.00004 0.00003 2.08001 A19 1.90692 -0.00001 0.00010 -0.00005 0.00005 1.90697 A20 1.91173 -0.00001 -0.00011 0.00002 -0.00009 1.91164 A21 1.91976 0.00002 -0.00001 0.00005 0.00004 1.91980 A22 1.85905 0.00001 -0.00003 0.00001 -0.00002 1.85903 A23 1.93605 0.00000 0.00006 0.00000 0.00006 1.93611 A24 1.92927 0.00000 0.00000 -0.00003 -0.00003 1.92924 A25 1.91983 -0.00001 -0.00001 0.00000 -0.00001 1.91982 A26 1.90694 0.00000 0.00002 0.00001 0.00003 1.90697 A27 1.91164 0.00000 -0.00003 0.00003 0.00000 1.91164 A28 1.93610 0.00000 0.00002 0.00000 0.00001 1.93611 A29 1.92928 0.00000 0.00002 -0.00006 -0.00005 1.92923 A30 1.85900 0.00000 -0.00001 0.00002 0.00002 1.85902 A31 1.91456 0.00000 -0.00002 -0.00001 -0.00003 1.91453 A32 1.95116 0.00000 -0.00020 0.00001 -0.00019 1.95097 A33 1.95021 -0.00001 0.00064 -0.00004 0.00060 1.95081 A34 1.99168 0.00000 0.00002 0.00005 0.00007 1.99174 A35 1.83658 0.00000 -0.00018 0.00002 -0.00016 1.83642 A36 1.81481 0.00000 -0.00023 -0.00003 -0.00026 1.81455 A37 1.91449 0.00001 0.00001 0.00002 0.00003 1.91452 A38 1.95087 0.00000 0.00003 0.00007 0.00010 1.95097 A39 1.95091 -0.00002 0.00009 -0.00019 -0.00010 1.95081 A40 1.99171 0.00000 -0.00009 0.00013 0.00004 1.99175 A41 1.83647 0.00001 -0.00003 -0.00003 -0.00006 1.83641 A42 1.81459 0.00000 -0.00001 -0.00001 -0.00003 1.81457 A43 2.01657 0.00000 0.00008 -0.00002 0.00006 2.01663 A44 1.87373 -0.00002 -0.00018 -0.00005 -0.00023 1.87350 A45 1.87354 -0.00001 0.00003 -0.00003 0.00000 1.87354 A46 1.91151 0.00001 0.00030 0.00007 0.00037 1.91188 A47 1.91188 0.00000 0.00011 -0.00003 0.00008 1.91196 A48 1.87095 0.00003 -0.00040 0.00006 -0.00033 1.87063 A49 1.91094 -0.00001 -0.00027 -0.00003 -0.00029 1.91065 A50 1.91101 -0.00003 -0.00034 0.00000 -0.00034 1.91067 D1 3.13982 0.00000 0.00018 -0.00012 0.00006 3.13988 D2 1.00347 0.00001 0.00035 0.00000 0.00035 1.00382 D3 -1.03128 0.00002 0.00018 -0.00001 0.00017 -1.03111 D4 0.01367 -0.00001 -0.00011 -0.00010 -0.00020 0.01346 D5 -2.12268 0.00000 0.00006 0.00003 0.00009 -2.12260 D6 2.12575 0.00001 -0.00010 0.00002 -0.00009 2.12566 D7 0.00026 0.00000 -0.00025 0.00002 -0.00023 0.00003 D8 -3.12490 -0.00001 -0.00012 -0.00008 -0.00020 -3.12509 D9 3.12514 0.00001 0.00006 -0.00001 0.00005 3.12519 D10 -0.00001 0.00000 0.00019 -0.00011 0.00008 0.00007 D11 -3.08396 -0.00001 -0.00023 -0.00005 -0.00028 -3.08424 D12 1.16895 0.00000 -0.00019 -0.00004 -0.00023 1.16872 D13 -0.95485 -0.00001 -0.00011 -0.00005 -0.00015 -0.95501 D14 1.03632 0.00000 0.00001 -0.00012 -0.00011 1.03621 D15 -0.99396 0.00000 0.00005 -0.00011 -0.00006 -0.99402 D16 -3.11776 0.00000 0.00013 -0.00012 0.00001 -3.11774 D17 -1.09030 0.00000 -0.00012 -0.00007 -0.00019 -1.09048 D18 -3.12057 0.00001 -0.00007 -0.00006 -0.00014 -3.12071 D19 1.03882 0.00000 0.00001 -0.00007 -0.00006 1.03875 D20 0.97635 -0.00001 0.00013 0.00004 0.00017 0.97652 D21 -1.25112 -0.00001 0.00027 -0.00002 0.00025 -1.25087 D22 3.00619 -0.00001 0.00028 0.00003 0.00031 3.00650 D23 3.11852 0.00001 0.00007 0.00023 0.00030 3.11881 D24 0.89105 0.00001 0.00021 0.00017 0.00038 0.89143 D25 -1.13483 0.00001 0.00021 0.00023 0.00044 -1.13440 D26 -1.03588 -0.00001 0.00020 0.00008 0.00028 -1.03560 D27 3.01984 -0.00001 0.00034 0.00002 0.00036 3.02020 D28 0.99396 -0.00001 0.00034 0.00007 0.00042 0.99437 D29 -3.14010 0.00000 0.00007 0.00011 0.00018 -3.13992 D30 -0.01369 0.00001 -0.00005 0.00020 0.00015 -0.01354 D31 -1.00390 0.00001 0.00007 0.00001 0.00007 -1.00383 D32 2.12251 0.00001 -0.00005 0.00009 0.00004 2.12255 D33 1.03108 -0.00001 0.00003 -0.00001 0.00002 1.03109 D34 -2.12570 -0.00001 -0.00009 0.00008 -0.00001 -2.12571 D35 0.95483 0.00001 0.00013 -0.00001 0.00012 0.95495 D36 3.08405 0.00000 0.00016 0.00000 0.00015 3.08420 D37 -1.16896 0.00001 0.00014 0.00005 0.00019 -1.16878 D38 3.11768 0.00000 0.00008 -0.00003 0.00006 3.11774 D39 -1.03628 0.00000 0.00011 -0.00002 0.00009 -1.03619 D40 0.99389 0.00000 0.00009 0.00003 0.00012 0.99402 D41 -1.03884 0.00000 0.00007 -0.00001 0.00005 -1.03878 D42 1.09039 0.00000 0.00009 -0.00001 0.00008 1.09047 D43 3.12056 0.00000 0.00008 0.00004 0.00012 3.12068 D44 -0.97694 0.00000 0.00027 0.00002 0.00029 -0.97665 D45 1.25029 0.00001 0.00019 0.00025 0.00045 1.25074 D46 -3.00702 0.00000 0.00025 0.00016 0.00041 -3.00660 D47 -3.11908 -0.00001 0.00021 -0.00009 0.00012 -3.11896 D48 -0.89185 0.00000 0.00012 0.00015 0.00027 -0.89158 D49 1.13403 -0.00001 0.00019 0.00005 0.00024 1.13427 D50 1.03532 -0.00001 0.00016 -0.00001 0.00014 1.03547 D51 -3.02063 0.00000 0.00007 0.00022 0.00030 -3.02034 D52 -0.99475 -0.00001 0.00014 0.00013 0.00026 -0.99449 D53 0.00007 0.00000 -0.00006 0.00004 -0.00002 0.00005 D54 -2.11174 0.00000 -0.00009 0.00003 -0.00006 -2.11180 D55 2.11331 0.00000 -0.00010 0.00004 -0.00006 2.11326 D56 2.11178 0.00000 0.00009 0.00001 0.00010 2.11188 D57 -0.00003 0.00000 0.00006 0.00000 0.00006 0.00003 D58 -2.05816 0.00000 0.00005 0.00001 0.00006 -2.05810 D59 -2.11325 0.00000 0.00008 0.00001 0.00009 -2.11316 D60 2.05813 0.00000 0.00005 -0.00001 0.00005 2.05818 D61 0.00000 0.00000 0.00004 0.00001 0.00005 0.00005 D62 0.00045 0.00000 -0.00032 -0.00004 -0.00036 0.00008 D63 -2.20380 -0.00001 -0.00030 -0.00025 -0.00055 -2.20435 D64 2.10154 -0.00001 -0.00022 -0.00028 -0.00050 2.10104 D65 2.20511 0.00001 -0.00059 0.00000 -0.00059 2.20452 D66 0.00087 0.00000 -0.00057 -0.00021 -0.00078 0.00009 D67 -1.97698 -0.00001 -0.00049 -0.00024 -0.00073 -1.97771 D68 -2.09992 0.00001 -0.00096 0.00000 -0.00096 -2.10088 D69 1.97902 0.00000 -0.00094 -0.00021 -0.00115 1.97787 D70 0.00117 -0.00001 -0.00086 -0.00024 -0.00110 0.00007 D71 -1.88345 0.00002 0.00245 0.00020 0.00266 -1.88079 D72 0.19324 0.00002 0.00266 0.00018 0.00284 0.19608 D73 2.29242 0.00002 0.00250 0.00023 0.00273 2.29514 D74 1.88170 0.00000 -0.00118 0.00012 -0.00106 1.88064 D75 -0.19520 0.00000 -0.00122 0.00022 -0.00101 -0.19621 D76 -2.29427 0.00000 -0.00110 0.00010 -0.00101 -2.29528 D77 -2.32714 -0.00002 -0.00325 -0.00003 -0.00328 -2.33042 D78 1.75408 -0.00001 -0.00343 -0.00002 -0.00345 1.75064 D79 -0.31879 -0.00003 -0.00350 -0.00006 -0.00356 -0.32235 D80 2.32810 0.00000 0.00249 -0.00014 0.00235 2.33045 D81 -1.75302 -0.00001 0.00269 -0.00020 0.00248 -1.75053 D82 0.31963 0.00002 0.00288 -0.00010 0.00278 0.32241 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005037 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-2.439930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639320 0.167500 0.341902 2 6 0 -1.226769 0.868473 -0.939525 3 6 0 -1.147888 -1.732580 -1.053600 4 6 0 -1.598699 -1.172631 0.283122 5 1 0 -1.944123 0.759269 1.190056 6 1 0 -1.270631 1.972250 -0.865202 7 1 0 -1.124689 -2.839238 -1.076274 8 1 0 -1.864968 -1.853697 1.075402 9 6 0 -2.160838 0.358588 -2.067407 10 1 0 -1.849229 0.805455 -3.028542 11 1 0 -3.190955 0.706765 -1.878906 12 6 0 -2.114048 -1.183382 -2.135062 13 1 0 -1.778490 -1.524758 -3.130781 14 1 0 -3.120716 -1.608403 -1.980535 15 6 0 0.226900 0.400783 -1.226410 16 6 0 0.274092 -1.154520 -1.294553 17 6 0 0.752156 -0.267011 -3.421191 18 1 0 0.949094 0.844418 -0.514632 19 1 0 1.023622 -1.614137 -0.622291 20 1 0 1.719841 -0.214849 -3.940371 21 1 0 -0.134695 -0.265481 -4.070416 22 8 0 0.689269 0.850947 -2.517964 23 8 0 0.759523 -1.461286 -2.619227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517767 0.000000 3 C 2.408160 2.604747 0.000000 4 C 1.342035 2.408174 1.517761 0.000000 5 H 1.078174 2.249808 3.446345 2.161964 0.000000 6 H 2.202306 1.107146 3.711647 3.364008 2.479718 7 H 3.364007 3.711636 1.107134 2.202322 4.330933 8 H 2.161985 3.446366 2.249783 1.078174 2.616678 9 C 2.472502 1.550673 2.535124 2.861052 3.289160 10 H 3.436705 2.180693 3.291488 3.865580 4.219918 11 H 2.762311 2.183258 3.287195 3.277464 3.312986 12 C 2.861049 2.535090 1.550691 2.472512 3.854761 13 H 3.865571 3.291436 2.180718 3.436721 4.890179 14 H 3.277511 3.287195 2.183272 2.762349 4.128303 15 C 2.448837 1.553766 2.543844 2.843788 3.268205 16 C 2.843743 2.543842 1.553782 2.448822 3.841400 17 C 4.479825 3.371073 3.370987 4.479799 5.439373 18 H 2.809227 2.217091 3.365819 3.346064 3.359154 19 H 3.345917 3.365746 2.217096 2.809140 4.210127 20 H 5.456008 4.342946 4.342905 5.456001 6.379250 21 H 4.681871 3.504419 3.504300 4.681828 5.656563 22 O 3.750768 2.482535 3.492008 4.144363 4.548909 23 O 4.144355 3.492066 2.482540 3.750754 5.172156 6 7 8 9 10 6 H 0.000000 7 H 4.818326 0.000000 8 H 4.330941 2.479720 0.000000 9 C 2.200379 3.504575 3.854737 0.000000 10 H 2.525119 4.197630 4.890163 1.104794 0.000000 11 H 2.513303 4.181843 4.128213 1.103585 1.769642 12 C 3.504556 2.200391 3.289140 1.544163 2.196340 13 H 4.197598 2.525136 4.219912 2.196349 2.333528 14 H 4.181848 2.513317 3.312978 2.190426 2.922620 15 C 2.200586 3.513840 3.841476 2.531867 2.778803 16 C 3.513859 2.200570 3.268198 2.969122 3.369972 17 C 3.954622 3.954433 5.439326 3.272559 2.841049 18 H 2.514375 4.264428 4.210342 3.509818 3.761898 19 H 4.264361 2.514402 3.359093 4.015071 4.460689 20 H 4.814872 4.814751 6.379237 4.347010 3.822396 21 H 4.070771 4.070528 5.656476 2.916635 2.274210 22 O 2.798241 4.357336 5.172186 2.927205 2.589736 23 O 4.357441 2.798162 4.548870 3.484961 3.480121 11 12 13 14 15 11 H 0.000000 12 C 2.190434 0.000000 13 H 2.922660 1.104804 0.000000 14 H 2.318462 1.103586 1.769642 0.000000 15 C 3.493009 2.969051 3.369855 3.976439 0.000000 16 C 3.976481 2.531897 2.778831 3.493036 1.557511 17 C 4.344538 3.272460 2.840851 4.344417 2.353488 18 H 4.361216 4.015048 4.460599 4.972781 1.106800 19 H 4.972759 3.509844 3.761960 4.361238 2.249362 20 H 5.405084 4.346942 3.822253 5.404992 3.158078 21 H 3.884418 2.916500 2.273929 3.884245 2.943301 22 O 3.935140 3.484781 3.479849 4.566532 1.443795 23 O 4.566705 2.927295 2.589831 3.935203 2.385566 16 17 18 19 20 16 C 0.000000 17 C 2.353467 0.000000 18 H 2.249369 3.118036 0.000000 19 H 1.106788 3.118059 2.462040 0.000000 20 H 3.158089 1.099401 3.667668 3.667750 0.000000 21 H 2.943282 1.099090 3.879442 3.879451 1.859779 22 O 2.385582 1.438612 2.020122 3.127620 2.054566 23 O 1.443782 1.438574 3.127543 2.020115 2.054565 21 22 23 21 H 0.000000 22 O 2.082170 0.000000 23 O 2.082192 2.315515 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021287 0.670886 0.659178 2 6 0 -0.793051 1.302359 0.029660 3 6 0 -0.792969 -1.302388 0.029369 4 6 0 -2.021255 -0.671149 0.659010 5 1 0 -2.801622 1.308123 1.043191 6 1 0 -0.818638 2.409151 0.040939 7 1 0 -0.818431 -2.409175 0.040381 8 1 0 -2.801563 -1.308555 1.042797 9 6 0 -0.693681 0.772255 -1.424197 10 1 0 0.224981 1.167040 -1.894066 11 1 0 -1.540389 1.159428 -2.016720 12 6 0 -0.693593 -0.771908 -1.424371 13 1 0 0.225135 -1.166488 -1.894306 14 1 0 -1.540232 -1.159034 -2.017024 15 6 0 0.417667 0.778692 0.850713 16 6 0 0.417685 -0.778818 0.850605 17 6 0 2.294660 0.000010 -0.336493 18 1 0 0.455745 1.230888 1.860205 19 1 0 0.455683 -1.231151 1.860026 20 1 0 3.349648 0.000054 -0.027165 21 1 0 2.118880 0.000078 -1.421436 22 8 0 1.675327 1.157758 0.251428 23 8 0 1.675391 -1.157757 0.251365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948623 1.1848657 1.0821540 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1773598761 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 -0.000009 0.000060 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) = -0.113671603918 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001815 0.000006276 -0.000004026 2 6 0.000007855 0.000005856 0.000022200 3 6 0.000010931 0.000003939 0.000009616 4 6 -0.000004011 -0.000008771 -0.000009135 5 1 0.000000663 0.000000123 -0.000002317 6 1 -0.000002789 -0.000003521 -0.000003704 7 1 -0.000005745 -0.000000663 -0.000002105 8 1 0.000002453 0.000002970 0.000000965 9 6 -0.000001505 -0.000007900 -0.000011385 10 1 -0.000000491 0.000004728 0.000002489 11 1 -0.000005735 0.000004272 0.000001828 12 6 0.000000573 0.000001069 -0.000010616 13 1 -0.000001060 -0.000003299 0.000007766 14 1 -0.000004674 -0.000005505 0.000002301 15 6 -0.000001591 0.000003332 0.000011170 16 6 -0.000014885 0.000001862 0.000011321 17 6 -0.000006708 0.000017556 0.000004079 18 1 0.000000996 -0.000001937 -0.000000492 19 1 0.000004475 -0.000000964 0.000001385 20 1 0.000003818 -0.000001760 -0.000005792 21 1 0.000001873 -0.000002644 -0.000002401 22 8 0.000007616 -0.000012310 -0.000011467 23 8 0.000009757 -0.000002708 -0.000011679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022200 RMS 0.000006814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017691 RMS 0.000003134 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.42D-07 DEPred=-2.44D-07 R= 9.91D-01 Trust test= 9.91D-01 RLast= 9.49D-03 DXMaxT set to 1.58D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.00338 0.00419 0.01479 0.01633 Eigenvalues --- 0.02025 0.02092 0.02721 0.02932 0.03430 Eigenvalues --- 0.03983 0.04322 0.04587 0.04846 0.04935 Eigenvalues --- 0.05020 0.05231 0.05537 0.06823 0.06898 Eigenvalues --- 0.07264 0.07671 0.07763 0.07921 0.08084 Eigenvalues --- 0.08144 0.08708 0.08864 0.10163 0.10295 Eigenvalues --- 0.11588 0.11885 0.11995 0.15907 0.15958 Eigenvalues --- 0.16145 0.18889 0.21770 0.23285 0.23787 Eigenvalues --- 0.25492 0.26130 0.26623 0.28689 0.30638 Eigenvalues --- 0.33204 0.33483 0.33781 0.34000 0.34106 Eigenvalues --- 0.34397 0.34649 0.34909 0.35091 0.35150 Eigenvalues --- 0.35325 0.35748 0.36293 0.40073 0.41428 Eigenvalues --- 0.42646 0.52088 0.62048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.89498 0.09469 0.05698 -0.05769 0.01103 Iteration 1 RMS(Cart)= 0.00006881 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86816 -0.00001 -0.00001 -0.00003 -0.00003 2.86813 R2 2.53608 0.00000 0.00000 0.00001 0.00000 2.53608 R3 2.03745 0.00000 0.00000 -0.00001 -0.00001 2.03745 R4 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 R5 2.93035 0.00001 0.00000 0.00006 0.00006 2.93041 R6 2.93619 0.00000 0.00000 0.00000 -0.00001 2.93619 R7 2.86815 -0.00001 0.00000 -0.00002 -0.00002 2.86813 R8 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R9 2.93038 0.00000 -0.00001 0.00002 0.00000 2.93039 R10 2.93622 0.00000 0.00001 -0.00002 -0.00001 2.93621 R11 2.03745 0.00000 0.00000 -0.00001 -0.00001 2.03745 R12 2.08776 0.00000 0.00000 -0.00001 0.00000 2.08776 R13 2.08547 0.00001 0.00000 0.00002 0.00002 2.08549 R14 2.91805 0.00001 0.00002 -0.00001 0.00002 2.91806 R15 2.08778 -0.00001 0.00001 -0.00002 -0.00002 2.08776 R16 2.08547 0.00001 0.00000 0.00002 0.00002 2.08549 R17 2.94327 0.00000 0.00000 0.00001 0.00000 2.94327 R18 2.09155 0.00000 0.00000 0.00000 0.00000 2.09155 R19 2.72838 0.00001 0.00000 0.00001 0.00001 2.72839 R20 2.09153 0.00000 0.00000 0.00001 0.00001 2.09154 R21 2.72835 0.00002 0.00000 0.00004 0.00004 2.72840 R22 2.07757 0.00001 0.00000 0.00002 0.00001 2.07758 R23 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R24 2.71858 -0.00001 0.00001 -0.00003 -0.00002 2.71856 R25 2.71851 0.00001 0.00000 0.00001 0.00001 2.71852 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A3 2.20321 0.00000 0.00000 0.00001 0.00001 2.20322 A4 1.97468 0.00000 -0.00002 0.00003 0.00001 1.97470 A5 1.87391 0.00000 0.00000 -0.00002 -0.00002 1.87389 A6 1.84541 0.00000 0.00000 0.00001 0.00001 1.84542 A7 1.93133 0.00000 0.00002 -0.00005 -0.00003 1.93130 A8 1.92788 0.00000 0.00000 0.00002 0.00002 1.92790 A9 1.90740 0.00000 0.00000 0.00001 0.00001 1.90742 A10 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A11 1.87391 0.00000 0.00000 -0.00002 -0.00002 1.87389 A12 1.84539 0.00000 0.00000 0.00002 0.00002 1.84541 A13 1.93134 0.00000 0.00001 -0.00006 -0.00005 1.93129 A14 1.92786 0.00000 -0.00001 0.00004 0.00004 1.92789 A15 1.90741 0.00000 0.00000 0.00001 0.00002 1.90742 A16 1.99981 0.00000 0.00000 0.00001 0.00001 1.99981 A17 2.20325 0.00000 0.00000 -0.00002 -0.00002 2.20324 A18 2.08001 0.00000 0.00000 0.00001 0.00001 2.08002 A19 1.90697 0.00000 0.00001 -0.00002 -0.00001 1.90696 A20 1.91164 0.00000 -0.00001 -0.00002 -0.00003 1.91162 A21 1.91980 0.00000 -0.00001 0.00000 0.00000 1.91980 A22 1.85903 0.00000 0.00000 -0.00001 -0.00001 1.85902 A23 1.93611 0.00000 0.00000 0.00004 0.00005 1.93616 A24 1.92924 0.00000 0.00000 0.00000 0.00001 1.92924 A25 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A26 1.90697 0.00000 0.00000 -0.00002 -0.00002 1.90695 A27 1.91164 0.00000 -0.00001 -0.00002 -0.00003 1.91161 A28 1.93611 0.00000 0.00000 0.00004 0.00005 1.93616 A29 1.92923 0.00000 0.00001 0.00001 0.00002 1.92925 A30 1.85902 0.00000 -0.00001 0.00000 -0.00001 1.85901 A31 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A32 1.95097 0.00000 -0.00001 0.00002 0.00001 1.95098 A33 1.95081 0.00000 0.00003 0.00002 0.00006 1.95087 A34 1.99174 0.00000 0.00000 -0.00001 -0.00001 1.99173 A35 1.83642 0.00000 -0.00001 -0.00001 -0.00002 1.83639 A36 1.81455 0.00000 -0.00001 -0.00001 -0.00002 1.81453 A37 1.91452 0.00000 0.00000 0.00001 0.00001 1.91452 A38 1.95097 0.00000 -0.00001 0.00001 0.00000 1.95097 A39 1.95081 0.00000 0.00004 0.00001 0.00005 1.95086 A40 1.99175 0.00000 -0.00002 0.00000 -0.00002 1.99173 A41 1.83641 0.00000 0.00000 -0.00002 -0.00002 1.83639 A42 1.81457 0.00000 -0.00001 -0.00002 -0.00003 1.81454 A43 2.01663 0.00000 0.00001 -0.00002 -0.00002 2.01661 A44 1.87350 0.00000 0.00000 0.00002 0.00002 1.87351 A45 1.87354 0.00000 0.00000 -0.00001 -0.00001 1.87353 A46 1.91188 0.00000 0.00001 0.00004 0.00005 1.91193 A47 1.91196 0.00000 0.00002 -0.00001 0.00001 1.91196 A48 1.87063 0.00000 -0.00003 -0.00002 -0.00005 1.87057 A49 1.91065 0.00001 -0.00002 0.00002 0.00001 1.91065 A50 1.91067 0.00000 -0.00002 0.00001 -0.00001 1.91066 D1 3.13988 0.00000 0.00002 -0.00004 -0.00003 3.13985 D2 1.00382 0.00000 0.00001 0.00001 0.00002 1.00384 D3 -1.03111 0.00000 0.00000 0.00001 0.00001 -1.03110 D4 0.01346 0.00000 0.00001 -0.00006 -0.00005 0.01341 D5 -2.12260 0.00000 0.00000 0.00000 0.00000 -2.12260 D6 2.12566 0.00000 0.00000 -0.00001 -0.00001 2.12565 D7 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D8 -3.12509 0.00000 0.00001 -0.00006 -0.00006 -3.12515 D9 3.12519 0.00000 0.00000 0.00000 0.00001 3.12520 D10 0.00007 0.00000 0.00002 -0.00005 -0.00003 0.00004 D11 -3.08424 0.00000 -0.00001 -0.00003 -0.00004 -3.08428 D12 1.16872 0.00000 0.00000 0.00000 0.00000 1.16872 D13 -0.95501 0.00000 0.00000 0.00001 0.00001 -0.95500 D14 1.03621 0.00000 0.00001 -0.00003 -0.00002 1.03618 D15 -0.99402 0.00000 0.00001 0.00001 0.00002 -0.99400 D16 -3.11774 0.00000 0.00002 0.00001 0.00003 -3.11772 D17 -1.09048 0.00000 0.00000 -0.00003 -0.00004 -1.09052 D18 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12071 D19 1.03875 0.00000 0.00000 0.00001 0.00002 1.03877 D20 0.97652 0.00000 0.00000 0.00003 0.00003 0.97655 D21 -1.25087 0.00000 0.00001 0.00004 0.00005 -1.25082 D22 3.00650 0.00000 0.00000 0.00003 0.00003 3.00653 D23 3.11881 0.00000 -0.00002 0.00009 0.00006 3.11888 D24 0.89143 0.00000 -0.00002 0.00010 0.00008 0.89151 D25 -1.13440 0.00000 -0.00002 0.00008 0.00006 -1.13433 D26 -1.03560 0.00000 0.00000 0.00005 0.00005 -1.03555 D27 3.02020 0.00000 0.00001 0.00006 0.00006 3.02026 D28 0.99437 0.00000 0.00000 0.00004 0.00005 0.99442 D29 -3.13992 0.00000 -0.00001 0.00006 0.00005 -3.13987 D30 -0.01354 0.00000 -0.00002 0.00010 0.00008 -0.01346 D31 -1.00383 0.00000 0.00000 -0.00003 -0.00003 -1.00386 D32 2.12255 0.00000 -0.00001 0.00002 0.00000 2.12255 D33 1.03109 0.00000 0.00000 -0.00001 -0.00001 1.03108 D34 -2.12571 0.00000 -0.00001 0.00003 0.00002 -2.12569 D35 0.95495 0.00000 0.00001 0.00004 0.00005 0.95499 D36 3.08420 0.00000 0.00001 0.00007 0.00008 3.08428 D37 -1.16878 0.00000 0.00000 0.00005 0.00005 -1.16873 D38 3.11774 0.00000 0.00001 -0.00001 0.00000 3.11774 D39 -1.03619 0.00000 0.00001 0.00003 0.00004 -1.03616 D40 0.99402 0.00000 0.00000 0.00000 0.00000 0.99402 D41 -1.03878 0.00000 0.00000 0.00002 0.00003 -1.03876 D42 1.09047 0.00000 0.00001 0.00005 0.00006 1.09053 D43 3.12068 0.00000 0.00000 0.00003 0.00003 3.12071 D44 -0.97665 0.00000 0.00000 0.00005 0.00006 -0.97659 D45 1.25074 0.00000 -0.00002 0.00006 0.00004 1.25078 D46 -3.00660 0.00000 -0.00002 0.00006 0.00004 -3.00656 D47 -3.11896 0.00000 0.00001 0.00001 0.00002 -3.11893 D48 -0.89158 0.00000 -0.00002 0.00002 0.00001 -0.89157 D49 1.13427 0.00000 -0.00001 0.00002 0.00001 1.13428 D50 1.03547 0.00000 0.00000 0.00004 0.00005 1.03551 D51 -3.02034 0.00000 -0.00003 0.00006 0.00003 -3.02030 D52 -0.99449 0.00000 -0.00002 0.00005 0.00003 -0.99446 D53 0.00005 0.00000 -0.00001 -0.00004 -0.00004 0.00001 D54 -2.11180 0.00000 -0.00001 -0.00003 -0.00003 -2.11184 D55 2.11326 0.00000 -0.00001 -0.00006 -0.00007 2.11318 D56 2.11188 0.00000 0.00001 -0.00003 -0.00002 2.11185 D57 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D58 -2.05810 0.00000 0.00000 -0.00006 -0.00006 -2.05815 D59 -2.11316 0.00000 0.00000 -0.00001 -0.00001 -2.11317 D60 2.05818 0.00000 0.00000 -0.00001 0.00000 2.05817 D61 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D62 0.00008 0.00000 0.00000 -0.00005 -0.00006 0.00003 D63 -2.20435 0.00000 0.00002 -0.00008 -0.00005 -2.20440 D64 2.10104 0.00000 0.00004 -0.00004 0.00000 2.10104 D65 2.20452 0.00000 -0.00001 -0.00005 -0.00006 2.20447 D66 0.00009 0.00000 0.00001 -0.00007 -0.00006 0.00003 D67 -1.97771 0.00000 0.00003 -0.00004 -0.00001 -1.97771 D68 -2.10088 0.00000 -0.00004 -0.00007 -0.00010 -2.10099 D69 1.97787 0.00000 -0.00001 -0.00009 -0.00010 1.97777 D70 0.00007 0.00000 0.00001 -0.00006 -0.00005 0.00002 D71 -1.88079 0.00000 0.00012 0.00008 0.00021 -1.88058 D72 0.19608 0.00000 0.00013 0.00008 0.00021 0.19629 D73 2.29514 0.00000 0.00012 0.00006 0.00018 2.29532 D74 1.88064 0.00000 -0.00013 0.00003 -0.00010 1.88054 D75 -0.19621 0.00000 -0.00015 0.00002 -0.00012 -0.19633 D76 -2.29528 0.00000 -0.00012 0.00004 -0.00008 -2.29536 D77 -2.33042 0.00000 -0.00021 -0.00006 -0.00027 -2.33069 D78 1.75064 0.00000 -0.00022 -0.00007 -0.00029 1.75035 D79 -0.32235 0.00000 -0.00023 -0.00007 -0.00029 -0.32264 D80 2.33045 0.00000 0.00021 0.00003 0.00024 2.33069 D81 -1.75053 0.00000 0.00023 -0.00001 0.00022 -1.75031 D82 0.32241 0.00000 0.00023 0.00002 0.00025 0.32266 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.282276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5507 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5538 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0782 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5442 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1048 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1036 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5575 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1068 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4438 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1068 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4438 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0994 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5812 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1775 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2348 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.1409 -DE/DX = 0.0 ! ! A5 A(1,2,9) 107.3674 -DE/DX = 0.0 ! ! A6 A(1,2,15) 105.7342 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.6573 -DE/DX = 0.0 ! ! A8 A(6,2,15) 110.4597 -DE/DX = 0.0 ! ! A9 A(9,2,15) 109.2862 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.1434 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.3674 -DE/DX = 0.0 ! ! A12 A(4,3,16) 105.7328 -DE/DX = 0.0 ! ! A13 A(7,3,12) 110.6577 -DE/DX = 0.0 ! ! A14 A(7,3,16) 110.458 -DE/DX = 0.0 ! ! A15 A(12,3,16) 109.2863 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5806 -DE/DX = 0.0 ! ! A17 A(1,4,8) 126.2371 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.1758 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.2611 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.5291 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.9965 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5147 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9309 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5372 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9978 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2613 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.529 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.931 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.5366 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.514 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.6944 -DE/DX = 0.0 ! ! A32 A(2,15,18) 111.7822 -DE/DX = 0.0 ! ! A33 A(2,15,22) 111.7732 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.1185 -DE/DX = 0.0 ! ! A35 A(16,15,22) 105.219 -DE/DX = 0.0 ! ! A36 A(18,15,22) 103.9661 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.6937 -DE/DX = 0.0 ! ! A38 A(3,16,19) 111.7822 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.7734 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.1186 -DE/DX = 0.0 ! ! A41 A(15,16,23) 105.2185 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.967 -DE/DX = 0.0 ! ! A43 A(20,17,21) 115.5444 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.3435 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.346 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.5427 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.5471 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.1789 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.472 -DE/DX = 0.0 ! ! A50 A(16,23,17) 109.4734 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9017 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.5146 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -59.0783 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7714 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -121.6157 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 121.7914 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.0546 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0603 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.004 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -176.714 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.9627 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7178 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.3703 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -56.9531 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.6336 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -62.4801 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -178.8035 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 59.516 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 55.9506 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -71.6693 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 172.2595 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) 178.6949 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 51.075 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -64.9962 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -59.3356 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 173.0444 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 56.9733 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -179.9042 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7759 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.515 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 121.6132 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 59.0774 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -121.7944 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.7145 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 176.7116 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.9659 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.6335 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.3694 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 56.9531 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -59.5178 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 62.4793 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 178.8018 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -55.9576 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 71.662 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -172.2656 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) -178.7031 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -51.0835 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 64.9889 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 59.3279 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -173.0525 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -56.9801 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0026 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.9974 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 121.0806 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 121.0017 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0016 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -117.9203 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -121.0752 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 117.9248 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0028 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) 0.0047 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -126.3 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 120.3806 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 126.3099 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0052 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -113.3142 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -120.3716 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 113.3236 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0043 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -107.7612 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 11.2346 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 131.5019 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 107.7528 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -11.2421 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -131.5097 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -133.5234 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 100.3042 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -18.4693 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 133.525 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -100.2981 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 18.4725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639320 0.167500 0.341902 2 6 0 -1.226769 0.868473 -0.939525 3 6 0 -1.147888 -1.732580 -1.053600 4 6 0 -1.598699 -1.172631 0.283122 5 1 0 -1.944123 0.759269 1.190056 6 1 0 -1.270631 1.972250 -0.865202 7 1 0 -1.124689 -2.839238 -1.076274 8 1 0 -1.864968 -1.853697 1.075402 9 6 0 -2.160838 0.358588 -2.067407 10 1 0 -1.849229 0.805455 -3.028542 11 1 0 -3.190955 0.706765 -1.878906 12 6 0 -2.114048 -1.183382 -2.135062 13 1 0 -1.778490 -1.524758 -3.130781 14 1 0 -3.120716 -1.608403 -1.980535 15 6 0 0.226900 0.400783 -1.226410 16 6 0 0.274092 -1.154520 -1.294553 17 6 0 0.752156 -0.267011 -3.421191 18 1 0 0.949094 0.844418 -0.514632 19 1 0 1.023622 -1.614137 -0.622291 20 1 0 1.719841 -0.214849 -3.940371 21 1 0 -0.134695 -0.265481 -4.070416 22 8 0 0.689269 0.850947 -2.517964 23 8 0 0.759523 -1.461286 -2.619227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517767 0.000000 3 C 2.408160 2.604747 0.000000 4 C 1.342035 2.408174 1.517761 0.000000 5 H 1.078174 2.249808 3.446345 2.161964 0.000000 6 H 2.202306 1.107146 3.711647 3.364008 2.479718 7 H 3.364007 3.711636 1.107134 2.202322 4.330933 8 H 2.161985 3.446366 2.249783 1.078174 2.616678 9 C 2.472502 1.550673 2.535124 2.861052 3.289160 10 H 3.436705 2.180693 3.291488 3.865580 4.219918 11 H 2.762311 2.183258 3.287195 3.277464 3.312986 12 C 2.861049 2.535090 1.550691 2.472512 3.854761 13 H 3.865571 3.291436 2.180718 3.436721 4.890179 14 H 3.277511 3.287195 2.183272 2.762349 4.128303 15 C 2.448837 1.553766 2.543844 2.843788 3.268205 16 C 2.843743 2.543842 1.553782 2.448822 3.841400 17 C 4.479825 3.371073 3.370987 4.479799 5.439373 18 H 2.809227 2.217091 3.365819 3.346064 3.359154 19 H 3.345917 3.365746 2.217096 2.809140 4.210127 20 H 5.456008 4.342946 4.342905 5.456001 6.379250 21 H 4.681871 3.504419 3.504300 4.681828 5.656563 22 O 3.750768 2.482535 3.492008 4.144363 4.548909 23 O 4.144355 3.492066 2.482540 3.750754 5.172156 6 7 8 9 10 6 H 0.000000 7 H 4.818326 0.000000 8 H 4.330941 2.479720 0.000000 9 C 2.200379 3.504575 3.854737 0.000000 10 H 2.525119 4.197630 4.890163 1.104794 0.000000 11 H 2.513303 4.181843 4.128213 1.103585 1.769642 12 C 3.504556 2.200391 3.289140 1.544163 2.196340 13 H 4.197598 2.525136 4.219912 2.196349 2.333528 14 H 4.181848 2.513317 3.312978 2.190426 2.922620 15 C 2.200586 3.513840 3.841476 2.531867 2.778803 16 C 3.513859 2.200570 3.268198 2.969122 3.369972 17 C 3.954622 3.954433 5.439326 3.272559 2.841049 18 H 2.514375 4.264428 4.210342 3.509818 3.761898 19 H 4.264361 2.514402 3.359093 4.015071 4.460689 20 H 4.814872 4.814751 6.379237 4.347010 3.822396 21 H 4.070771 4.070528 5.656476 2.916635 2.274210 22 O 2.798241 4.357336 5.172186 2.927205 2.589736 23 O 4.357441 2.798162 4.548870 3.484961 3.480121 11 12 13 14 15 11 H 0.000000 12 C 2.190434 0.000000 13 H 2.922660 1.104804 0.000000 14 H 2.318462 1.103586 1.769642 0.000000 15 C 3.493009 2.969051 3.369855 3.976439 0.000000 16 C 3.976481 2.531897 2.778831 3.493036 1.557511 17 C 4.344538 3.272460 2.840851 4.344417 2.353488 18 H 4.361216 4.015048 4.460599 4.972781 1.106800 19 H 4.972759 3.509844 3.761960 4.361238 2.249362 20 H 5.405084 4.346942 3.822253 5.404992 3.158078 21 H 3.884418 2.916500 2.273929 3.884245 2.943301 22 O 3.935140 3.484781 3.479849 4.566532 1.443795 23 O 4.566705 2.927295 2.589831 3.935203 2.385566 16 17 18 19 20 16 C 0.000000 17 C 2.353467 0.000000 18 H 2.249369 3.118036 0.000000 19 H 1.106788 3.118059 2.462040 0.000000 20 H 3.158089 1.099401 3.667668 3.667750 0.000000 21 H 2.943282 1.099090 3.879442 3.879451 1.859779 22 O 2.385582 1.438612 2.020122 3.127620 2.054566 23 O 1.443782 1.438574 3.127543 2.020115 2.054565 21 22 23 21 H 0.000000 22 O 2.082170 0.000000 23 O 2.082192 2.315515 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021287 0.670886 0.659178 2 6 0 -0.793051 1.302359 0.029660 3 6 0 -0.792969 -1.302388 0.029369 4 6 0 -2.021255 -0.671149 0.659010 5 1 0 -2.801622 1.308123 1.043191 6 1 0 -0.818638 2.409151 0.040939 7 1 0 -0.818431 -2.409175 0.040381 8 1 0 -2.801563 -1.308555 1.042797 9 6 0 -0.693681 0.772255 -1.424197 10 1 0 0.224981 1.167040 -1.894066 11 1 0 -1.540389 1.159428 -2.016720 12 6 0 -0.693593 -0.771908 -1.424371 13 1 0 0.225135 -1.166488 -1.894306 14 1 0 -1.540232 -1.159034 -2.017024 15 6 0 0.417667 0.778692 0.850713 16 6 0 0.417685 -0.778818 0.850605 17 6 0 2.294660 0.000010 -0.336493 18 1 0 0.455745 1.230888 1.860205 19 1 0 0.455683 -1.231151 1.860026 20 1 0 3.349648 0.000054 -0.027165 21 1 0 2.118880 0.000078 -1.421436 22 8 0 1.675327 1.157758 0.251428 23 8 0 1.675391 -1.157757 0.251365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948623 1.1848657 1.0821540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16229 -1.10534 -1.04690 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64969 -0.63611 -0.61520 -0.56585 Alpha occ. eigenvalues -- -0.56242 -0.55614 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172515 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853451 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256652 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859133 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866129 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866131 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897375 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897371 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.770470 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862239 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867818 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888593 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486833 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486817 Mulliken charges: 1 1 C -0.172514 2 C -0.122127 3 C -0.122132 4 C -0.172515 5 H 0.146548 6 H 0.139891 7 H 0.139891 8 H 0.146549 9 C -0.256652 10 H 0.140867 11 H 0.133871 12 C -0.256650 13 H 0.140862 14 H 0.133869 15 C 0.102625 16 C 0.102629 17 C 0.229530 18 H 0.137759 19 H 0.137761 20 H 0.132182 21 H 0.111407 22 O -0.486833 23 O -0.486817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C 0.017764 3 C 0.017759 4 C -0.025966 9 C 0.018086 12 C 0.018081 15 C 0.240384 16 C 0.240390 17 C 0.473118 22 O -0.486833 23 O -0.486817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6023 Y= -0.0001 Z= -0.4167 Tot= 1.6556 N-N= 3.891773598761D+02 E-N=-7.019075507371D+02 KE=-3.769908880698D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C9H12O2|SJ1815|05-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.6393204315,0.1675003207,0.3419020884|C, -1.2267688651,0.8684727358,-0.9395248913|C,-1.1478882326,-1.732579573, -1.0536000182|C,-1.5986985503,-1.1726312959,0.2831217792|H,-1.94412303 83,0.759269149,1.1900560469|H,-1.2706309404,1.9722497646,-0.8652021645 |H,-1.1246890791,-2.8392380613,-1.0762740616|H,-1.8649682756,-1.853697 3093,1.0754019322|C,-2.1608381106,0.3585884405,-2.0674071245|H,-1.8492 288437,0.8054554044,-3.02854194|H,-3.1909553167,0.7067646142,-1.878905 6768|C,-2.1140479959,-1.1833822788,-2.1350623798|H,-1.7784896955,-1.52 47578405,-3.1307813131|H,-3.1207155322,-1.6084031466,-1.9805348897|C,0 .2269000637,0.4007831516,-1.2264104412|C,0.2740920228,-1.1545203934,-1 .2945532795|C,0.7521563079,-0.2670107096,-3.4211914016|H,0.9490941296, 0.8444182915,-0.5146317979|H,1.0236223166,-1.6141370524,-0.6222905754| H,1.7198411069,-0.2148488373,-3.9403713918|H,-0.1346951219,-0.26548053 48,-4.0704155522|O,0.6892692304,0.8509467025,-2.5179638506|O,0.7595230 516,-1.4612855519,-2.619226587||Version=EM64W-G09RevD.01|State=1-A|HF= -0.1136716|RMSD=7.640e-009|RMSF=6.814e-006|Dipole=-0.5635589,-0.031390 4,0.3251144|PG=C01 [X(C9H12O2)]||@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:03:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6393204315,0.1675003207,0.3419020884 C,0,-1.2267688651,0.8684727358,-0.9395248913 C,0,-1.1478882326,-1.732579573,-1.0536000182 C,0,-1.5986985503,-1.1726312959,0.2831217792 H,0,-1.9441230383,0.759269149,1.1900560469 H,0,-1.2706309404,1.9722497646,-0.8652021645 H,0,-1.1246890791,-2.8392380613,-1.0762740616 H,0,-1.8649682756,-1.8536973093,1.0754019322 C,0,-2.1608381106,0.3585884405,-2.0674071245 H,0,-1.8492288437,0.8054554044,-3.02854194 H,0,-3.1909553167,0.7067646142,-1.8789056768 C,0,-2.1140479959,-1.1833822788,-2.1350623798 H,0,-1.7784896955,-1.5247578405,-3.1307813131 H,0,-3.1207155322,-1.6084031466,-1.9805348897 C,0,0.2269000637,0.4007831516,-1.2264104412 C,0,0.2740920228,-1.1545203934,-1.2945532795 C,0,0.7521563079,-0.2670107096,-3.4211914016 H,0,0.9490941296,0.8444182915,-0.5146317979 H,0,1.0236223166,-1.6141370524,-0.6222905754 H,0,1.7198411069,-0.2148488373,-3.9403713918 H,0,-0.1346951219,-0.2654805348,-4.0704155522 O,0,0.6892692304,0.8509467025,-2.5179638506 O,0,0.7595230516,-1.4612855519,-2.619226587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5507 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5538 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5178 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5507 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.5538 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5442 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1048 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5575 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.1068 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4438 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1068 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4438 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0994 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4386 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4386 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5812 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1775 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.2348 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 113.1409 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 107.3674 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 105.7342 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.6573 calculate D2E/DX2 analytically ! ! A8 A(6,2,15) 110.4597 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 109.2862 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 113.1434 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.3674 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 105.7328 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 110.6577 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 110.458 calculate D2E/DX2 analytically ! ! A15 A(12,3,16) 109.2863 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5806 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 126.2371 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.1758 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 109.2611 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 109.5291 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.9965 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5147 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9309 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5372 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.9978 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2613 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.529 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.931 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.5366 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.514 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 109.6944 calculate D2E/DX2 analytically ! ! A32 A(2,15,18) 111.7822 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 111.7732 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 114.1185 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 105.219 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 103.9661 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 109.6937 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 111.7822 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 111.7734 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.1186 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 105.2185 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.967 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 115.5444 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 107.3435 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 107.346 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.5427 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.5471 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.1789 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.472 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 109.4734 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.9017 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 57.5146 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -59.0783 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.7714 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -121.6157 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 121.7914 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0016 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.0546 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.0603 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.004 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -176.714 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 66.9627 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -54.7178 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 59.3703 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -56.9531 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -178.6336 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,10) -62.4801 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,11) -178.8035 calculate D2E/DX2 analytically ! ! D19 D(15,2,9,12) 59.516 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 55.9506 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,18) -71.6693 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 172.2595 calculate D2E/DX2 analytically ! ! D23 D(6,2,15,16) 178.6949 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,18) 51.075 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,22) -64.9962 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,16) -59.3356 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,18) 173.0444 calculate D2E/DX2 analytically ! ! D28 D(9,2,15,22) 56.9733 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) -179.9042 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.7759 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -57.515 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 121.6132 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 59.0774 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,8) -121.7944 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 54.7145 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 176.7116 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -66.9659 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 178.6335 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -59.3694 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 56.9531 calculate D2E/DX2 analytically ! ! D41 D(16,3,12,9) -59.5178 calculate D2E/DX2 analytically ! ! D42 D(16,3,12,13) 62.4793 calculate D2E/DX2 analytically ! ! D43 D(16,3,12,14) 178.8018 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -55.9576 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,19) 71.662 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,23) -172.2656 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) -178.7031 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,19) -51.0835 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,23) 64.9889 calculate D2E/DX2 analytically ! ! D50 D(12,3,16,15) 59.3279 calculate D2E/DX2 analytically ! ! D51 D(12,3,16,19) -173.0525 calculate D2E/DX2 analytically ! ! D52 D(12,3,16,23) -56.9801 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) 0.0026 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -120.9974 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 121.0806 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 121.0017 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0016 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -117.9203 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -121.0752 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 117.9248 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0028 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,3) 0.0047 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,19) -126.3 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 120.3806 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) 126.3099 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0052 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -113.3142 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,3) -120.3716 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 113.3236 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0043 calculate D2E/DX2 analytically ! ! D71 D(2,15,22,17) -107.7612 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 11.2346 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 131.5019 calculate D2E/DX2 analytically ! ! D74 D(3,16,23,17) 107.7528 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -11.2421 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -131.5097 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -133.5234 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 100.3042 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -18.4693 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 133.525 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -100.2981 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 18.4725 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.639320 0.167500 0.341902 2 6 0 -1.226769 0.868473 -0.939525 3 6 0 -1.147888 -1.732580 -1.053600 4 6 0 -1.598699 -1.172631 0.283122 5 1 0 -1.944123 0.759269 1.190056 6 1 0 -1.270631 1.972250 -0.865202 7 1 0 -1.124689 -2.839238 -1.076274 8 1 0 -1.864968 -1.853697 1.075402 9 6 0 -2.160838 0.358588 -2.067407 10 1 0 -1.849229 0.805455 -3.028542 11 1 0 -3.190955 0.706765 -1.878906 12 6 0 -2.114048 -1.183382 -2.135062 13 1 0 -1.778490 -1.524758 -3.130781 14 1 0 -3.120716 -1.608403 -1.980535 15 6 0 0.226900 0.400783 -1.226410 16 6 0 0.274092 -1.154520 -1.294553 17 6 0 0.752156 -0.267011 -3.421191 18 1 0 0.949094 0.844418 -0.514632 19 1 0 1.023622 -1.614137 -0.622291 20 1 0 1.719841 -0.214849 -3.940371 21 1 0 -0.134695 -0.265481 -4.070416 22 8 0 0.689269 0.850947 -2.517964 23 8 0 0.759523 -1.461286 -2.619227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517767 0.000000 3 C 2.408160 2.604747 0.000000 4 C 1.342035 2.408174 1.517761 0.000000 5 H 1.078174 2.249808 3.446345 2.161964 0.000000 6 H 2.202306 1.107146 3.711647 3.364008 2.479718 7 H 3.364007 3.711636 1.107134 2.202322 4.330933 8 H 2.161985 3.446366 2.249783 1.078174 2.616678 9 C 2.472502 1.550673 2.535124 2.861052 3.289160 10 H 3.436705 2.180693 3.291488 3.865580 4.219918 11 H 2.762311 2.183258 3.287195 3.277464 3.312986 12 C 2.861049 2.535090 1.550691 2.472512 3.854761 13 H 3.865571 3.291436 2.180718 3.436721 4.890179 14 H 3.277511 3.287195 2.183272 2.762349 4.128303 15 C 2.448837 1.553766 2.543844 2.843788 3.268205 16 C 2.843743 2.543842 1.553782 2.448822 3.841400 17 C 4.479825 3.371073 3.370987 4.479799 5.439373 18 H 2.809227 2.217091 3.365819 3.346064 3.359154 19 H 3.345917 3.365746 2.217096 2.809140 4.210127 20 H 5.456008 4.342946 4.342905 5.456001 6.379250 21 H 4.681871 3.504419 3.504300 4.681828 5.656563 22 O 3.750768 2.482535 3.492008 4.144363 4.548909 23 O 4.144355 3.492066 2.482540 3.750754 5.172156 6 7 8 9 10 6 H 0.000000 7 H 4.818326 0.000000 8 H 4.330941 2.479720 0.000000 9 C 2.200379 3.504575 3.854737 0.000000 10 H 2.525119 4.197630 4.890163 1.104794 0.000000 11 H 2.513303 4.181843 4.128213 1.103585 1.769642 12 C 3.504556 2.200391 3.289140 1.544163 2.196340 13 H 4.197598 2.525136 4.219912 2.196349 2.333528 14 H 4.181848 2.513317 3.312978 2.190426 2.922620 15 C 2.200586 3.513840 3.841476 2.531867 2.778803 16 C 3.513859 2.200570 3.268198 2.969122 3.369972 17 C 3.954622 3.954433 5.439326 3.272559 2.841049 18 H 2.514375 4.264428 4.210342 3.509818 3.761898 19 H 4.264361 2.514402 3.359093 4.015071 4.460689 20 H 4.814872 4.814751 6.379237 4.347010 3.822396 21 H 4.070771 4.070528 5.656476 2.916635 2.274210 22 O 2.798241 4.357336 5.172186 2.927205 2.589736 23 O 4.357441 2.798162 4.548870 3.484961 3.480121 11 12 13 14 15 11 H 0.000000 12 C 2.190434 0.000000 13 H 2.922660 1.104804 0.000000 14 H 2.318462 1.103586 1.769642 0.000000 15 C 3.493009 2.969051 3.369855 3.976439 0.000000 16 C 3.976481 2.531897 2.778831 3.493036 1.557511 17 C 4.344538 3.272460 2.840851 4.344417 2.353488 18 H 4.361216 4.015048 4.460599 4.972781 1.106800 19 H 4.972759 3.509844 3.761960 4.361238 2.249362 20 H 5.405084 4.346942 3.822253 5.404992 3.158078 21 H 3.884418 2.916500 2.273929 3.884245 2.943301 22 O 3.935140 3.484781 3.479849 4.566532 1.443795 23 O 4.566705 2.927295 2.589831 3.935203 2.385566 16 17 18 19 20 16 C 0.000000 17 C 2.353467 0.000000 18 H 2.249369 3.118036 0.000000 19 H 1.106788 3.118059 2.462040 0.000000 20 H 3.158089 1.099401 3.667668 3.667750 0.000000 21 H 2.943282 1.099090 3.879442 3.879451 1.859779 22 O 2.385582 1.438612 2.020122 3.127620 2.054566 23 O 1.443782 1.438574 3.127543 2.020115 2.054565 21 22 23 21 H 0.000000 22 O 2.082170 0.000000 23 O 2.082192 2.315515 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021287 0.670886 0.659178 2 6 0 -0.793051 1.302359 0.029660 3 6 0 -0.792969 -1.302388 0.029369 4 6 0 -2.021255 -0.671149 0.659010 5 1 0 -2.801622 1.308123 1.043191 6 1 0 -0.818638 2.409151 0.040939 7 1 0 -0.818431 -2.409175 0.040381 8 1 0 -2.801563 -1.308555 1.042797 9 6 0 -0.693681 0.772255 -1.424197 10 1 0 0.224981 1.167040 -1.894066 11 1 0 -1.540389 1.159428 -2.016720 12 6 0 -0.693593 -0.771908 -1.424371 13 1 0 0.225135 -1.166488 -1.894306 14 1 0 -1.540232 -1.159034 -2.017024 15 6 0 0.417667 0.778692 0.850713 16 6 0 0.417685 -0.778818 0.850605 17 6 0 2.294660 0.000010 -0.336493 18 1 0 0.455745 1.230888 1.860205 19 1 0 0.455683 -1.231151 1.860026 20 1 0 3.349648 0.000054 -0.027165 21 1 0 2.118880 0.000078 -1.421436 22 8 0 1.675327 1.157758 0.251428 23 8 0 1.675391 -1.157757 0.251365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948623 1.1848657 1.0821540 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1773598761 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Opt+FreqPM6_2ndProduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.113671603922 A.U. after 2 cycles NFock= 1 Conv=0.14D-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 electric field. with respect to dipole field. Differentiating 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= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16229 -1.10534 -1.04690 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80711 -0.77377 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64969 -0.63611 -0.61520 -0.56585 Alpha occ. eigenvalues -- -0.56242 -0.55614 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19606 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172515 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853451 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256652 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859133 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866129 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256650 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866131 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897375 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.897371 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.770470 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862239 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867818 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888593 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486833 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486817 Mulliken charges: 1 1 C -0.172514 2 C -0.122127 3 C -0.122132 4 C -0.172515 5 H 0.146548 6 H 0.139891 7 H 0.139891 8 H 0.146549 9 C -0.256652 10 H 0.140867 11 H 0.133871 12 C -0.256650 13 H 0.140862 14 H 0.133869 15 C 0.102625 16 C 0.102629 17 C 0.229530 18 H 0.137759 19 H 0.137761 20 H 0.132182 21 H 0.111407 22 O -0.486833 23 O -0.486817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C 0.017764 3 C 0.017759 4 C -0.025966 9 C 0.018086 12 C 0.018081 15 C 0.240384 16 C 0.240390 17 C 0.473118 22 O -0.486833 23 O -0.486817 APT charges: 1 1 C -0.194438 2 C -0.125178 3 C -0.125189 4 C -0.194440 5 H 0.168840 6 H 0.124171 7 H 0.124170 8 H 0.168843 9 C -0.254588 10 H 0.132291 11 H 0.127460 12 C -0.254579 13 H 0.132282 14 H 0.127458 15 C 0.263390 16 C 0.263409 17 C 0.477956 18 H 0.093363 19 H 0.093368 20 H 0.104489 21 H 0.041658 22 O -0.647378 23 O -0.647387 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025599 2 C -0.001007 3 C -0.001019 4 C -0.025597 9 C 0.005163 12 C 0.005161 15 C 0.356753 16 C 0.356777 17 C 0.624104 22 O -0.647378 23 O -0.647387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6023 Y= -0.0001 Z= -0.4167 Tot= 1.6556 N-N= 3.891773598761D+02 E-N=-7.019075507338D+02 KE=-3.769908880710D+01 Exact polarizability: 71.189 0.000 75.885 -6.266 0.002 53.326 Approx polarizability: 51.221 0.000 61.837 -7.416 0.002 38.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2041 -2.1413 -1.7046 -0.0025 0.1739 0.2439 Low frequencies --- 103.9656 155.9615 226.3983 Diagonal vibrational polarizability: 13.9811691 5.5489066 18.8583313 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 103.9656 155.9615 226.3983 Red. masses -- 5.0756 2.3786 4.3515 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1649 15.2443 7.4758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 2 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 -0.05 5 1 -0.04 -0.14 0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 6 1 -0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 7 1 0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 0.12 8 1 0.04 -0.14 -0.12 0.01 0.00 0.07 -0.14 0.00 -0.17 9 6 -0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 0.12 10 1 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.28 11 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 12 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 13 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 14 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 0.00 -0.02 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.08 16 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.08 17 6 0.00 -0.16 0.00 0.20 0.00 0.21 -0.05 0.00 -0.07 18 1 0.19 0.09 -0.08 0.02 -0.01 -0.04 0.14 0.02 0.06 19 1 -0.19 0.09 0.08 0.02 0.01 -0.04 0.14 -0.02 0.06 20 1 0.00 -0.05 0.00 0.07 0.00 0.64 -0.08 0.00 0.06 21 1 0.00 -0.42 0.00 0.65 0.00 0.13 0.11 0.00 -0.10 22 8 -0.06 -0.04 -0.29 -0.03 0.03 -0.10 -0.12 0.02 -0.18 23 8 0.06 -0.04 0.29 -0.03 -0.03 -0.10 -0.12 -0.02 -0.18 4 5 6 A A A Frequencies -- 230.6680 332.6937 349.4395 Red. masses -- 1.8276 4.4805 2.8150 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2265 0.6229 2.4479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.02 0.17 0.01 0.10 0.00 0.16 2 6 0.00 -0.01 0.01 0.08 -0.02 0.02 -0.03 0.00 -0.09 3 6 0.00 -0.01 -0.01 -0.08 -0.02 -0.02 -0.03 0.00 -0.09 4 6 0.01 -0.03 0.02 -0.02 0.17 -0.01 0.10 0.00 0.16 5 1 -0.03 -0.04 -0.05 0.08 0.22 0.02 0.25 0.00 0.45 6 1 -0.03 -0.01 0.03 0.31 -0.01 0.00 -0.06 0.00 -0.14 7 1 0.03 -0.01 -0.03 -0.31 -0.01 0.00 -0.06 0.00 -0.14 8 1 0.03 -0.04 0.05 -0.08 0.22 -0.02 0.25 0.00 0.45 9 6 0.17 0.01 0.02 -0.02 -0.05 0.01 0.12 0.00 -0.07 10 1 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 11 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 12 6 -0.17 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 13 1 -0.37 -0.18 -0.24 0.09 -0.01 0.08 0.18 0.00 0.05 14 1 -0.40 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 15 6 0.00 0.00 0.01 -0.04 -0.20 0.06 -0.08 0.01 -0.02 16 6 0.00 0.00 -0.01 0.04 -0.20 -0.06 -0.08 -0.01 -0.02 17 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 0.02 18 1 0.02 -0.01 0.02 -0.03 -0.33 0.12 -0.12 0.00 -0.02 19 1 -0.02 -0.01 -0.02 0.03 -0.33 -0.12 -0.12 0.00 -0.02 20 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 0.04 21 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 0.02 22 8 -0.04 0.02 -0.05 -0.20 0.03 -0.09 -0.08 0.01 0.01 23 8 0.04 0.02 0.05 0.20 0.03 0.09 -0.08 -0.01 0.01 7 8 9 A A A Frequencies -- 371.7517 457.1673 534.4697 Red. masses -- 3.4001 4.1078 3.2033 Frc consts -- 0.2769 0.5058 0.5391 IR Inten -- 0.6519 2.3313 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.20 0.17 0.00 -0.09 -0.02 0.07 0.15 2 6 0.07 -0.03 0.06 0.17 0.03 -0.01 -0.14 0.06 -0.06 3 6 -0.07 -0.03 -0.06 0.17 -0.03 -0.01 0.14 0.06 0.06 4 6 -0.12 -0.01 -0.20 0.17 0.00 -0.09 0.02 0.07 -0.15 5 1 0.29 0.02 0.49 0.13 -0.02 -0.13 0.07 -0.01 0.46 6 1 0.02 -0.03 -0.05 0.25 0.03 -0.04 -0.14 0.06 -0.11 7 1 -0.02 -0.03 0.05 0.25 -0.03 -0.04 0.14 0.06 0.11 8 1 -0.29 0.02 -0.49 0.13 0.02 -0.13 -0.07 -0.01 -0.46 9 6 0.02 -0.13 0.06 -0.07 0.00 -0.03 0.00 0.00 -0.03 10 1 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 11 1 0.01 -0.09 0.10 -0.25 -0.02 0.19 0.13 -0.01 -0.22 12 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 13 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 14 1 -0.01 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 15 6 0.08 0.06 0.03 0.00 0.00 0.16 -0.12 0.01 -0.05 16 6 -0.08 0.06 -0.03 0.00 0.00 0.16 0.12 0.01 0.05 17 6 0.00 0.03 0.00 -0.13 0.00 0.06 0.00 -0.04 0.00 18 1 0.14 0.05 0.03 0.00 0.03 0.14 -0.21 0.07 -0.07 19 1 -0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 0.07 0.07 20 1 0.00 -0.03 0.00 -0.16 0.00 0.16 0.00 0.09 0.00 21 1 0.00 0.02 0.00 -0.04 0.00 0.04 0.00 -0.01 0.00 22 8 0.05 0.08 -0.04 -0.15 0.04 -0.04 -0.08 -0.10 0.05 23 8 -0.05 0.08 0.04 -0.15 -0.04 -0.04 0.08 -0.10 -0.05 10 11 12 A A A Frequencies -- 570.4818 622.2463 691.0608 Red. masses -- 4.4279 6.3787 7.2673 Frc consts -- 0.8491 1.4552 2.0448 IR Inten -- 0.1529 3.0270 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.12 -0.02 0.16 0.01 -0.08 -0.04 0.00 0.02 2 6 -0.09 0.05 0.15 -0.02 0.35 0.02 0.00 -0.04 0.02 3 6 0.09 0.05 -0.15 -0.02 -0.35 0.02 0.00 0.04 0.02 4 6 0.18 0.12 0.02 0.16 -0.01 -0.08 -0.04 0.00 0.02 5 1 -0.37 0.00 -0.21 -0.01 -0.17 -0.09 -0.07 0.03 -0.10 6 1 -0.04 0.05 0.00 -0.08 0.33 0.06 -0.06 -0.04 0.03 7 1 0.04 0.05 0.00 -0.08 -0.33 0.06 -0.06 0.04 0.03 8 1 0.37 0.00 0.21 -0.01 0.17 -0.09 -0.07 -0.03 -0.10 9 6 -0.03 -0.17 0.18 -0.01 0.04 0.20 0.01 0.00 0.00 10 1 0.01 -0.11 0.28 0.03 -0.09 0.16 0.02 0.01 0.03 11 1 -0.01 -0.14 0.17 0.03 -0.07 0.07 0.03 0.01 -0.02 12 6 0.03 -0.17 -0.18 -0.01 -0.04 0.20 0.01 0.00 0.00 13 1 -0.01 -0.11 -0.28 0.03 0.09 0.16 0.02 -0.01 0.03 14 1 0.01 -0.14 -0.17 0.03 0.07 0.07 0.03 -0.01 -0.02 15 6 0.00 0.07 0.09 -0.10 0.04 -0.19 0.13 0.07 -0.12 16 6 0.00 0.07 -0.09 -0.10 -0.04 -0.19 0.13 -0.07 -0.12 17 6 0.00 -0.06 0.00 -0.02 0.00 0.02 -0.23 0.00 0.20 18 1 0.11 0.02 0.10 -0.09 -0.20 -0.07 -0.06 -0.17 0.00 19 1 -0.11 0.02 -0.10 -0.09 0.20 -0.07 -0.06 0.17 0.00 20 1 0.00 -0.06 0.00 -0.02 0.00 0.01 -0.18 0.00 -0.04 21 1 0.00 -0.04 0.00 -0.04 0.00 0.02 -0.57 0.00 0.24 22 8 0.01 -0.03 0.01 0.00 0.00 0.02 0.05 0.38 -0.02 23 8 -0.01 -0.03 -0.01 0.00 0.00 0.02 0.05 -0.38 -0.02 13 14 15 A A A Frequencies -- 748.8576 793.6744 826.8789 Red. masses -- 5.6989 1.2884 1.5249 Frc consts -- 1.8829 0.4782 0.6143 IR Inten -- 0.9737 19.1041 58.5800 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 -0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 2 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 3 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 0.02 4 6 -0.14 -0.11 0.07 -0.04 0.00 -0.01 0.04 0.00 0.11 5 1 0.18 -0.02 -0.11 0.07 0.02 0.18 -0.29 0.02 -0.60 6 1 -0.12 0.10 -0.12 -0.04 0.00 0.01 0.00 -0.02 -0.01 7 1 0.12 0.10 0.12 -0.04 0.00 0.01 0.00 0.02 -0.01 8 1 -0.18 -0.02 0.11 0.07 -0.02 0.18 -0.29 -0.02 -0.60 9 6 0.04 -0.02 0.01 0.09 0.00 0.02 0.03 -0.01 -0.03 10 1 -0.08 -0.05 -0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 11 1 -0.12 -0.05 0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 12 6 -0.04 -0.02 -0.01 0.09 0.00 0.02 0.03 0.01 -0.03 13 1 0.08 -0.05 0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 14 1 0.12 -0.05 -0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 15 6 -0.04 0.21 0.20 -0.01 0.00 -0.03 -0.03 -0.02 -0.06 16 6 0.04 0.21 -0.20 -0.01 0.00 -0.03 -0.03 0.02 -0.06 17 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.05 0.18 0.21 -0.02 -0.04 -0.02 -0.05 -0.08 -0.02 19 1 0.05 0.18 -0.21 -0.02 0.04 -0.02 -0.05 0.08 -0.02 20 1 0.00 0.29 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 21 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 22 8 -0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 -0.03 0.01 23 8 0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 895.0176 907.2507 924.2615 Red. masses -- 3.4150 2.5124 2.9645 Frc consts -- 1.6118 1.2184 1.4921 IR Inten -- 22.4070 19.2201 13.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.03 0.01 0.00 0.04 0.06 -0.08 -0.03 2 6 -0.03 -0.06 -0.02 -0.09 0.11 -0.02 -0.03 0.25 0.00 3 6 0.03 -0.06 0.02 -0.09 -0.11 -0.02 0.03 0.25 0.00 4 6 0.11 0.03 -0.03 0.01 0.00 0.04 -0.06 -0.08 0.03 5 1 -0.09 -0.09 0.26 -0.20 -0.12 -0.17 -0.02 -0.20 0.04 6 1 -0.01 -0.07 -0.07 -0.32 0.09 -0.18 -0.03 0.21 0.06 7 1 0.01 -0.07 0.07 -0.32 -0.09 -0.18 0.03 0.21 -0.06 8 1 0.09 -0.09 -0.26 -0.20 0.12 -0.17 0.02 -0.20 -0.04 9 6 0.00 0.03 -0.18 0.02 0.01 -0.07 -0.03 -0.05 -0.02 10 1 -0.01 -0.01 -0.20 -0.07 0.15 -0.09 0.04 -0.17 0.03 11 1 0.02 -0.06 -0.25 -0.06 -0.17 -0.08 0.03 -0.20 -0.18 12 6 0.00 0.03 0.18 0.02 -0.01 -0.07 0.03 -0.05 0.02 13 1 0.01 -0.01 0.20 -0.07 -0.15 -0.09 -0.04 -0.17 -0.03 14 1 -0.02 -0.06 0.25 -0.06 0.17 -0.08 -0.03 -0.20 0.18 15 6 0.04 0.03 0.22 0.01 0.12 0.14 0.00 -0.09 0.00 16 6 -0.04 0.03 -0.22 0.01 -0.12 0.14 0.00 -0.09 0.00 17 6 0.00 -0.10 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 18 1 0.10 -0.23 0.29 0.13 0.33 0.01 0.04 -0.41 0.13 19 1 -0.10 -0.23 -0.29 0.13 -0.33 0.01 -0.04 -0.41 -0.13 20 1 0.00 -0.31 0.00 0.05 0.00 -0.07 0.00 -0.24 0.00 21 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.02 0.05 -0.02 0.05 0.02 -0.03 0.04 0.04 -0.02 23 8 -0.02 0.05 0.02 0.05 -0.02 -0.03 -0.04 0.04 0.02 19 20 21 A A A Frequencies -- 955.5041 965.2600 969.2025 Red. masses -- 1.5817 1.8180 2.3841 Frc consts -- 0.8508 0.9980 1.3195 IR Inten -- 0.1869 0.6621 8.4573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.10 -0.04 -0.01 0.11 -0.02 0.00 0.01 2 6 0.01 0.02 0.00 0.03 0.04 0.02 -0.01 0.08 0.09 3 6 -0.01 0.02 0.00 -0.03 0.04 -0.02 -0.01 -0.08 0.09 4 6 0.09 -0.01 0.10 0.04 -0.01 -0.11 -0.02 0.00 0.01 5 1 0.19 -0.06 0.54 -0.34 -0.18 -0.22 -0.06 -0.10 0.11 6 1 0.00 0.02 0.02 0.00 0.03 0.03 0.08 0.07 0.46 7 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.08 -0.07 0.46 8 1 -0.19 -0.06 -0.54 0.34 -0.18 0.22 -0.06 0.10 0.12 9 6 0.08 -0.01 0.03 0.10 0.00 -0.06 0.01 0.14 -0.15 10 1 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 0.17 -0.09 11 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 0.01 0.15 -0.09 12 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 0.01 -0.14 -0.15 13 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 -0.17 -0.09 14 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 0.01 -0.15 -0.09 15 6 -0.02 -0.01 -0.02 0.01 -0.01 -0.03 0.01 -0.07 0.01 16 6 0.02 -0.01 0.02 -0.01 -0.01 0.03 0.01 0.07 0.01 17 6 0.00 0.02 0.00 0.00 0.08 0.00 0.03 0.00 0.01 18 1 -0.01 0.01 -0.03 0.11 0.02 -0.04 0.11 -0.29 0.12 19 1 0.01 0.01 0.03 -0.11 0.02 0.04 0.10 0.29 0.12 20 1 0.00 0.01 0.00 0.00 0.22 0.00 0.05 0.00 -0.10 21 1 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 0.02 22 8 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 23 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 991.9668 994.6779 1035.7085 Red. masses -- 1.5926 1.8500 2.0491 Frc consts -- 0.9233 1.0784 1.2951 IR Inten -- 3.7281 44.7893 5.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 0.00 -0.05 0.09 -0.03 -0.06 2 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 -0.09 0.04 3 6 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.04 0.09 0.04 4 6 0.00 0.00 0.01 0.02 0.00 0.05 0.09 0.03 -0.06 5 1 -0.01 0.01 -0.04 0.07 -0.01 0.16 0.08 -0.08 0.00 6 1 0.11 0.00 -0.07 0.02 0.00 0.08 -0.38 -0.09 0.26 7 1 0.11 0.00 -0.07 -0.02 0.00 -0.08 -0.38 0.09 0.26 8 1 -0.01 -0.01 -0.04 -0.07 -0.01 -0.16 0.08 0.08 0.00 9 6 0.00 -0.02 0.02 -0.06 -0.01 -0.05 -0.01 0.04 0.01 10 1 0.00 -0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 11 1 -0.01 -0.05 0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 12 6 0.00 0.02 0.02 0.06 -0.01 0.05 -0.01 -0.04 0.01 13 1 0.00 0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 14 1 -0.01 0.05 0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 15 6 -0.05 -0.05 0.02 0.08 0.00 0.01 0.05 0.04 -0.06 16 6 -0.05 0.05 0.02 -0.08 0.00 -0.01 0.05 -0.04 -0.06 17 6 0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 0.11 18 1 -0.06 0.00 0.00 0.36 0.09 -0.03 0.12 0.23 -0.14 19 1 -0.06 0.00 0.00 -0.36 0.09 0.03 0.12 -0.23 -0.14 20 1 0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 -0.10 21 1 -0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 0.12 22 8 -0.02 0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 23 8 -0.02 -0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 25 26 27 A A A Frequencies -- 1048.9321 1056.3590 1075.1362 Red. masses -- 2.2644 1.2766 2.3556 Frc consts -- 1.4679 0.8393 1.6043 IR Inten -- 5.2547 0.0116 19.9264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.04 -0.02 0.00 -0.01 0.04 0.01 0.00 2 6 0.08 0.05 0.01 0.01 0.01 0.02 -0.06 -0.01 -0.03 3 6 0.08 -0.05 0.01 -0.01 0.01 -0.02 0.06 -0.01 0.03 4 6 -0.10 -0.01 0.04 0.02 0.00 0.01 -0.04 0.01 0.00 5 1 0.04 0.18 0.03 -0.03 -0.05 0.05 0.12 0.19 -0.12 6 1 0.02 0.05 -0.06 0.07 0.00 0.09 -0.38 -0.02 -0.17 7 1 0.02 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.02 0.17 8 1 0.04 -0.18 0.03 0.03 -0.05 -0.05 -0.12 0.19 0.12 9 6 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.01 0.02 10 1 0.04 -0.32 -0.26 0.02 -0.06 -0.01 -0.05 0.16 -0.01 11 1 0.03 0.29 0.15 0.02 0.00 -0.05 -0.05 -0.06 0.08 12 6 0.02 -0.02 -0.02 0.01 0.00 0.02 -0.05 0.01 -0.02 13 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 14 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.06 -0.08 15 6 0.02 0.09 -0.05 0.06 0.01 -0.04 -0.09 -0.03 0.08 16 6 0.02 -0.09 -0.05 -0.06 0.01 0.04 0.09 -0.03 -0.08 17 6 -0.10 0.00 0.14 0.00 0.01 0.00 0.00 0.19 0.00 18 1 0.25 0.16 -0.09 0.13 0.16 -0.09 0.17 0.00 0.03 19 1 0.25 -0.16 -0.09 -0.13 0.16 0.09 -0.17 0.00 -0.03 20 1 -0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 21 1 -0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 22 8 0.01 -0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 -0.07 23 8 0.01 0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 0.07 28 29 30 A A A Frequencies -- 1085.2789 1089.9628 1093.2355 Red. masses -- 1.5624 1.2777 1.5860 Frc consts -- 1.0842 0.8943 1.1168 IR Inten -- 6.2933 1.9420 10.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.02 0.02 0.02 0.02 0.03 -0.01 2 6 0.02 -0.02 -0.04 -0.01 0.03 -0.03 -0.05 -0.01 0.03 3 6 0.02 0.02 -0.04 -0.01 -0.03 -0.03 0.05 -0.01 -0.03 4 6 0.00 0.01 0.01 -0.02 -0.02 0.02 -0.02 0.03 0.01 5 1 0.09 0.15 -0.09 -0.06 -0.03 0.00 0.13 0.20 -0.07 6 1 0.00 -0.01 0.30 0.47 0.03 0.05 -0.50 -0.03 0.19 7 1 0.00 0.01 0.30 0.47 -0.03 0.05 0.50 -0.03 -0.19 8 1 0.09 -0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 0.07 9 6 0.01 0.11 0.03 -0.01 0.02 0.01 0.06 -0.01 -0.02 10 1 0.01 -0.05 -0.07 -0.02 0.18 0.13 -0.04 0.12 -0.07 11 1 -0.01 0.18 0.12 0.01 -0.25 -0.19 -0.06 -0.20 0.00 12 6 0.01 -0.11 0.03 -0.01 -0.02 0.01 -0.06 -0.01 0.02 13 1 0.01 0.05 -0.07 -0.02 -0.18 0.13 0.04 0.12 0.07 14 1 -0.01 -0.18 0.12 0.01 0.25 -0.19 0.06 -0.20 0.00 15 6 -0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 -0.05 16 6 -0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 0.05 17 6 0.04 0.00 -0.05 -0.08 0.00 0.05 0.00 -0.07 0.00 18 1 -0.27 0.43 -0.17 0.04 0.27 -0.15 0.11 -0.20 0.05 19 1 -0.27 -0.43 -0.17 0.04 -0.27 -0.15 -0.11 -0.20 -0.05 20 1 0.03 0.00 -0.02 -0.08 0.00 0.11 0.00 0.16 0.00 21 1 0.11 0.00 -0.05 -0.04 0.00 0.04 0.00 0.02 0.00 22 8 0.02 0.05 0.00 0.02 -0.02 -0.01 -0.04 0.02 0.03 23 8 0.02 -0.05 0.00 0.02 0.02 -0.01 0.04 0.02 -0.03 31 32 33 A A A Frequencies -- 1116.8002 1130.2605 1136.2729 Red. masses -- 1.5760 1.3618 1.1387 Frc consts -- 1.1581 1.0250 0.8662 IR Inten -- 0.9384 25.9291 0.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 0.01 3 6 0.00 0.01 0.09 0.03 -0.03 -0.05 -0.01 0.01 -0.01 4 6 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.00 5 1 -0.12 -0.16 0.03 0.26 0.46 -0.15 -0.04 -0.07 0.02 6 1 -0.01 0.01 -0.55 -0.13 0.02 0.05 0.24 0.01 0.06 7 1 0.01 0.01 0.55 -0.13 -0.02 0.05 -0.24 0.01 -0.06 8 1 0.12 -0.16 -0.03 0.26 -0.46 -0.15 0.04 -0.07 -0.02 9 6 0.01 0.02 0.07 -0.02 0.05 0.02 0.07 0.00 0.00 10 1 -0.04 0.21 0.10 -0.01 0.11 0.09 -0.05 0.41 0.14 11 1 0.00 0.05 0.08 0.03 -0.22 -0.22 -0.03 -0.44 -0.15 12 6 -0.01 0.02 -0.07 -0.02 -0.05 0.02 -0.07 0.00 0.00 13 1 0.04 0.21 -0.10 -0.01 -0.11 0.09 0.05 0.41 -0.14 14 1 0.00 0.05 -0.08 0.03 0.22 -0.22 0.03 -0.44 0.15 15 6 0.10 -0.01 -0.01 0.06 0.03 0.01 -0.01 0.00 0.01 16 6 -0.10 -0.01 0.01 0.06 -0.03 0.01 0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 18 1 0.10 -0.19 0.07 -0.04 -0.19 0.11 -0.04 0.14 -0.05 19 1 -0.10 -0.19 -0.07 -0.04 0.19 0.11 0.04 0.14 0.05 20 1 0.00 0.15 0.00 0.02 0.00 -0.02 0.00 -0.03 0.00 21 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 22 8 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 23 8 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.3236 1161.7128 1194.8028 Red. masses -- 2.7288 2.0777 1.7132 Frc consts -- 2.1090 1.6520 1.4410 IR Inten -- 116.0404 64.0179 4.3821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 0.02 -0.01 -0.01 0.00 0.01 2 6 -0.02 0.03 -0.07 0.04 0.01 0.10 0.00 -0.03 -0.07 3 6 -0.02 -0.03 -0.07 0.04 -0.01 0.10 0.00 0.03 -0.07 4 6 -0.03 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.00 0.01 5 1 -0.27 -0.32 0.08 0.06 0.07 0.06 -0.16 -0.21 0.05 6 1 0.02 0.01 0.14 0.25 0.03 -0.31 0.04 -0.01 -0.32 7 1 0.02 -0.01 0.14 0.25 -0.03 -0.31 0.04 0.01 -0.32 8 1 -0.27 0.32 0.08 0.06 -0.07 0.06 -0.16 0.21 0.05 9 6 0.02 0.01 0.03 -0.01 -0.01 -0.05 0.00 0.13 0.05 10 1 -0.01 -0.29 -0.27 0.00 0.35 0.27 0.00 0.23 0.14 11 1 0.03 -0.05 -0.03 -0.01 0.16 0.07 -0.02 0.25 0.16 12 6 0.02 -0.01 0.03 -0.01 0.01 -0.05 0.00 -0.13 0.05 13 1 -0.01 0.29 -0.27 0.00 -0.35 0.27 0.00 -0.23 0.14 14 1 0.03 0.05 -0.03 -0.01 -0.16 0.07 -0.02 -0.25 0.16 15 6 0.19 0.00 -0.02 0.01 0.11 -0.05 0.04 0.02 0.02 16 6 0.19 0.00 -0.02 0.01 -0.11 -0.05 0.04 -0.02 0.02 17 6 0.10 0.00 -0.06 0.11 0.00 -0.07 -0.04 0.00 0.03 18 1 -0.19 0.14 -0.06 -0.02 0.21 -0.09 -0.26 -0.23 0.12 19 1 -0.19 -0.14 -0.06 -0.02 -0.21 -0.09 -0.26 0.23 0.12 20 1 0.05 0.00 -0.02 0.08 0.00 -0.08 -0.02 0.00 0.02 21 1 -0.11 0.00 -0.01 -0.02 0.00 -0.03 -0.02 0.00 0.02 22 8 -0.13 0.00 0.06 -0.07 0.03 0.05 0.02 -0.04 -0.03 23 8 -0.13 0.00 0.06 -0.07 -0.03 0.05 0.02 0.04 -0.03 37 38 39 A A A Frequencies -- 1210.5390 1213.0461 1218.2931 Red. masses -- 2.2007 1.4870 1.6187 Frc consts -- 1.9001 1.2892 1.4156 IR Inten -- 0.1368 1.8846 9.7401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.04 0.00 -0.01 0.02 0.01 0.00 2 6 0.04 -0.02 0.14 -0.07 0.02 0.03 -0.09 0.01 -0.04 3 6 -0.04 -0.02 -0.14 0.07 0.02 -0.03 -0.09 -0.01 -0.04 4 6 0.01 -0.02 0.02 -0.04 0.00 0.01 0.02 -0.01 0.00 5 1 0.08 0.09 0.00 0.05 0.04 -0.03 0.11 0.18 -0.12 6 1 0.13 -0.01 -0.41 0.08 0.02 -0.24 0.01 0.01 -0.24 7 1 -0.13 -0.01 0.41 -0.08 0.02 0.24 0.01 -0.01 -0.24 8 1 -0.08 0.09 0.00 -0.05 0.04 0.03 0.11 -0.18 -0.12 9 6 0.00 0.00 -0.08 0.01 0.00 -0.02 0.02 0.05 0.02 10 1 0.03 0.12 0.11 0.00 -0.05 -0.06 -0.01 0.02 -0.03 11 1 -0.01 0.01 -0.03 -0.03 0.07 0.08 -0.03 0.22 0.19 12 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 13 1 -0.03 0.12 -0.11 0.00 -0.05 0.06 -0.01 -0.02 -0.03 14 1 0.01 0.01 0.03 0.03 0.07 -0.08 -0.03 -0.22 0.19 15 6 -0.10 0.07 -0.10 -0.01 -0.07 0.02 0.03 -0.10 0.00 16 6 0.10 0.07 0.10 0.01 -0.07 -0.02 0.03 0.10 0.00 17 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.02 0.00 -0.02 18 1 0.25 -0.37 0.12 0.42 0.34 -0.17 0.50 0.06 -0.07 19 1 -0.25 -0.37 -0.12 -0.42 0.34 0.17 0.50 -0.06 -0.07 20 1 0.00 -0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 0.08 21 1 0.00 0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 22 8 0.00 -0.01 0.01 -0.03 0.05 0.04 -0.03 0.03 0.03 23 8 0.00 -0.01 -0.01 0.03 0.05 -0.04 -0.03 -0.03 0.03 40 41 42 A A A Frequencies -- 1230.7782 1241.2814 1262.7378 Red. masses -- 1.4892 1.7890 1.6021 Frc consts -- 1.3291 1.6240 1.5051 IR Inten -- 0.6261 3.0041 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.02 2 6 0.12 0.01 0.06 0.07 -0.06 -0.05 0.08 -0.01 -0.09 3 6 -0.12 0.01 -0.06 0.07 0.06 -0.05 -0.08 -0.01 0.09 4 6 0.02 0.02 0.01 -0.01 0.01 0.01 0.02 0.01 -0.02 5 1 -0.12 -0.18 0.09 -0.16 -0.24 0.07 -0.10 -0.12 0.04 6 1 -0.47 0.00 -0.22 0.07 -0.04 0.04 -0.12 -0.01 0.26 7 1 0.47 0.00 0.22 0.06 0.04 0.04 0.12 -0.01 -0.26 8 1 0.12 -0.18 -0.09 -0.16 0.24 0.07 0.10 -0.12 -0.04 9 6 -0.02 0.00 -0.03 -0.02 0.08 0.05 -0.02 -0.01 0.05 10 1 0.03 0.04 0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 11 1 0.02 -0.05 -0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 12 6 0.02 0.00 0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 13 1 -0.03 0.04 -0.11 0.01 0.07 -0.03 0.06 0.09 0.00 14 1 -0.02 -0.05 0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 15 6 0.00 -0.05 0.00 -0.08 0.08 -0.01 -0.06 0.03 -0.02 16 6 0.00 -0.05 0.00 -0.08 -0.08 -0.01 0.06 0.03 0.02 17 6 0.00 0.01 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 18 1 -0.20 0.23 -0.11 0.51 -0.08 0.04 0.45 -0.12 0.04 19 1 0.20 0.23 0.11 0.51 0.08 0.04 -0.45 -0.12 -0.04 20 1 0.00 -0.12 0.00 0.05 0.00 -0.10 0.00 -0.34 0.00 21 1 0.00 -0.15 0.00 0.08 0.00 -0.02 0.00 -0.32 0.00 22 8 -0.01 0.01 0.00 -0.02 0.03 0.02 -0.03 0.01 0.03 23 8 0.01 0.01 0.00 -0.02 -0.03 0.02 0.03 0.01 -0.03 43 44 45 A A A Frequencies -- 1265.7435 1283.8572 1287.7110 Red. masses -- 1.9362 1.1920 1.1449 Frc consts -- 1.8277 1.1576 1.1185 IR Inten -- 3.3459 10.5258 2.1242 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.05 0.04 -0.02 0.00 0.00 0.00 2 6 -0.14 -0.04 -0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 3 6 -0.14 0.04 -0.03 0.01 -0.02 0.03 0.00 0.01 -0.01 4 6 0.05 -0.01 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 5 1 0.10 0.12 -0.10 -0.14 -0.23 0.07 0.00 -0.01 0.00 6 1 0.47 -0.01 0.27 -0.02 -0.02 0.11 0.04 0.00 0.07 7 1 0.47 0.01 0.27 0.02 -0.02 -0.11 0.04 0.00 0.07 8 1 0.10 -0.12 -0.10 0.14 -0.23 -0.07 0.00 0.01 0.00 9 6 0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 10 1 0.00 -0.09 -0.08 0.25 -0.09 0.35 -0.09 0.09 -0.08 11 1 -0.05 0.08 0.15 -0.29 -0.06 0.34 0.10 0.09 -0.07 12 6 0.02 0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 13 1 0.00 0.09 -0.08 -0.25 -0.09 -0.35 -0.09 -0.09 -0.08 14 1 -0.05 -0.08 0.15 0.29 -0.06 -0.34 0.10 -0.09 -0.07 15 6 0.01 0.13 0.01 -0.01 0.01 0.00 -0.03 0.02 0.01 16 6 0.01 -0.13 0.01 0.01 0.01 0.00 -0.02 -0.02 0.01 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.00 -0.05 18 1 0.02 -0.21 0.13 0.08 -0.04 0.02 0.00 -0.04 0.03 19 1 0.02 0.21 0.13 -0.08 -0.04 -0.02 0.00 0.04 0.03 20 1 0.05 0.00 -0.15 0.00 0.03 0.00 -0.14 0.00 0.64 21 1 0.12 0.00 -0.01 0.00 0.03 0.00 -0.67 0.00 0.07 22 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 23 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 46 47 48 A A A Frequencies -- 1290.3737 1295.4226 1298.4824 Red. masses -- 1.4995 1.1762 1.5950 Frc consts -- 1.4711 1.1630 1.5844 IR Inten -- 4.2584 14.6665 11.3676 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.05 -0.01 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.04 -0.02 0.03 0.01 0.01 -0.03 0.04 0.01 -0.03 3 6 0.04 -0.02 -0.03 0.01 -0.01 -0.03 -0.04 0.01 0.03 4 6 -0.09 0.06 0.05 -0.01 0.00 0.01 0.02 -0.01 -0.01 5 1 -0.19 -0.34 0.10 -0.02 -0.02 0.00 0.00 0.02 -0.01 6 1 -0.01 -0.01 0.08 -0.03 0.01 0.11 -0.10 0.01 0.01 7 1 0.01 -0.01 -0.08 -0.03 -0.01 0.11 0.10 0.01 -0.01 8 1 0.19 -0.34 -0.10 -0.02 0.02 0.00 0.00 0.02 0.01 9 6 0.01 -0.06 -0.02 -0.01 -0.06 0.04 -0.01 0.02 0.03 10 1 -0.21 0.29 -0.13 -0.27 0.33 -0.18 0.01 -0.05 -0.01 11 1 0.20 0.33 -0.04 0.28 0.31 -0.17 0.01 -0.08 -0.06 12 6 -0.01 -0.06 0.02 -0.01 0.06 0.04 0.01 0.02 -0.03 13 1 0.21 0.29 0.13 -0.27 -0.33 -0.18 -0.01 -0.05 0.01 14 1 -0.20 0.33 0.04 0.28 -0.31 -0.17 -0.01 -0.08 0.06 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.03 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 -0.03 17 6 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 -0.14 0.00 18 1 -0.02 -0.01 0.00 0.06 0.00 0.00 0.25 0.12 -0.06 19 1 0.02 -0.01 0.00 0.06 0.00 0.00 -0.25 0.12 0.06 20 1 0.00 0.14 0.00 0.05 0.00 -0.23 0.00 0.63 0.00 21 1 0.00 0.14 0.00 0.24 0.00 -0.02 0.00 0.58 0.00 22 8 0.02 0.00 -0.01 -0.01 0.00 0.00 0.04 0.03 -0.01 23 8 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.03 0.01 49 50 51 A A A Frequencies -- 1300.1808 1327.6379 1740.6807 Red. masses -- 1.4976 1.6353 8.4058 Frc consts -- 1.4916 1.6983 15.0060 IR Inten -- 25.0760 14.6170 0.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.07 0.05 -0.04 0.04 0.58 -0.02 2 6 -0.05 -0.03 0.10 -0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 -0.05 0.03 0.10 0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.03 0.00 -0.02 -0.07 0.05 0.04 0.04 -0.58 -0.02 5 1 0.08 0.06 -0.01 -0.13 -0.23 0.07 -0.26 0.15 0.13 6 1 0.07 -0.02 -0.32 0.02 -0.03 -0.13 -0.21 0.01 0.11 7 1 0.07 0.02 -0.32 -0.02 -0.03 0.13 -0.21 -0.01 0.11 8 1 0.08 -0.06 -0.01 0.13 -0.23 -0.07 -0.26 -0.15 0.13 9 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 10 1 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 11 1 0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 12 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 13 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 0.00 0.01 -0.01 14 1 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 15 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.00 16 6 0.00 0.00 -0.01 0.01 0.02 0.02 0.00 -0.01 0.00 17 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 19 1 -0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 20 1 0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 21 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.8789 2665.7187 2687.6898 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5316 4.5269 4.6478 IR Inten -- 19.9979 0.1391 85.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 10 1 0.01 0.01 -0.01 0.42 0.19 -0.24 0.42 0.20 -0.24 11 1 0.00 0.00 0.00 0.35 -0.18 0.27 0.34 -0.18 0.27 12 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 13 1 0.02 -0.01 -0.01 -0.42 0.19 0.24 0.42 -0.20 -0.24 14 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 0.34 0.18 0.27 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 20 1 -0.51 0.00 -0.11 0.00 0.00 0.00 0.06 0.00 0.02 21 1 -0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.2022 2699.5266 2701.9533 Red. masses -- 1.0671 1.0564 1.0533 Frc consts -- 4.5604 4.5356 4.5305 IR Inten -- 17.4529 54.7751 36.2996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 7 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 11 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 15 6 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 16 6 0.00 -0.02 0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 17 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 0.01 18 1 0.01 0.28 0.65 -0.01 -0.22 -0.50 0.01 0.17 0.39 19 1 -0.01 0.28 -0.64 -0.01 0.22 -0.50 0.01 -0.17 0.39 20 1 0.00 0.00 0.00 0.50 0.00 0.14 0.64 0.00 0.18 21 1 0.00 0.00 0.00 -0.06 0.00 -0.34 -0.07 0.00 -0.40 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.1638 2718.6057 2745.7162 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6438 4.6519 4.6721 IR Inten -- 95.0505 2.9513 28.1316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.02 -0.01 -0.05 0.04 0.02 0.00 0.00 0.00 6 1 -0.02 0.71 0.01 0.02 -0.68 -0.01 0.00 0.05 0.00 7 1 0.02 0.69 -0.01 0.02 0.70 -0.01 0.00 0.05 0.00 8 1 -0.03 -0.02 0.01 -0.05 -0.04 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 10 1 -0.03 -0.01 0.01 0.04 0.02 -0.02 0.39 0.16 -0.20 11 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 -0.39 0.17 -0.27 12 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 13 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.41 0.17 0.20 14 1 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 0.41 0.18 0.28 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 19 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1091 2764.8604 2777.5167 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8267 4.9294 IR Inten -- 41.9173 96.0624 89.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.02 -0.04 0.04 0.02 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.04 -0.04 0.02 5 1 -0.03 0.02 0.01 0.51 -0.42 -0.25 0.50 -0.42 -0.25 6 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 7 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 8 1 -0.03 -0.02 0.01 -0.51 -0.42 0.25 0.50 0.42 -0.25 9 6 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.40 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 11 1 0.41 -0.18 0.28 0.00 0.00 0.00 0.02 -0.01 0.01 12 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.38 0.16 0.19 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.40 0.17 0.27 0.00 0.00 0.00 0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.694631523.160991667.73053 X 0.99996 0.00000 -0.00871 Y 0.00000 1.00000 0.00000 Z 0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05194 Rotational constants (GHZ): 1.99486 1.18487 1.08215 Zero-point vibrational energy 484663.1 (Joules/Mol) 115.83727 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.58 224.39 325.74 331.88 478.67 (Kelvin) 502.76 534.87 657.76 768.98 820.80 895.27 994.28 1077.44 1141.92 1189.69 1287.73 1305.33 1329.80 1374.76 1388.79 1394.46 1427.22 1431.12 1490.15 1509.18 1519.86 1546.88 1561.47 1568.21 1572.92 1606.82 1626.19 1634.84 1647.86 1671.44 1719.05 1741.69 1745.30 1752.85 1770.81 1785.92 1816.80 1821.12 1847.18 1852.73 1856.56 1863.82 1868.22 1870.67 1910.17 2504.45 3821.21 3835.37 3866.98 3874.91 3884.01 3887.50 3909.39 3911.46 3950.47 3951.03 3978.01 3996.22 Zero-point correction= 0.184598 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151646 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037974 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.079 18.661 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.598 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177006D-69 -69.752013 -160.609946 Total V=0 0.143613D+16 15.157193 34.900728 Vib (Bot) 0.442460D-83 -83.354126 -191.929967 Vib (Bot) 1 0.197245D+01 0.295007 0.679279 Vib (Bot) 2 0.129784D+01 0.113222 0.260704 Vib (Bot) 3 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 4 0.853611D+00 -0.068740 -0.158279 Vib (Bot) 5 0.560684D+00 -0.251282 -0.578598 Vib (Bot) 6 0.528179D+00 -0.277219 -0.638320 Vib (Bot) 7 0.489147D+00 -0.310561 -0.715093 Vib (Bot) 8 0.372918D+00 -0.428387 -0.986397 Vib (Bot) 9 0.297982D+00 -0.525810 -1.210723 Vib (Bot) 10 0.269653D+00 -0.569195 -1.310619 Vib (V=0) 0.358989D+02 1.555081 3.580706 Vib (V=0) 1 0.253484D+01 0.403951 0.930131 Vib (V=0) 2 0.189083D+01 0.276652 0.637014 Vib (V=0) 3 0.150459D+01 0.177419 0.408523 Vib (V=0) 4 0.148927D+01 0.172973 0.398285 Vib (V=0) 5 0.125124D+01 0.097342 0.224138 Vib (V=0) 6 0.122731D+01 0.088953 0.204821 Vib (V=0) 7 0.119947D+01 0.078991 0.181883 Vib (V=0) 8 0.112375D+01 0.050671 0.116674 Vib (V=0) 9 0.108206D+01 0.034251 0.078866 Vib (V=0) 10 0.106808D+01 0.028603 0.065861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542667D+06 5.734533 13.204251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001815 0.000006275 -0.000004027 2 6 0.000007856 0.000005857 0.000022200 3 6 0.000010930 0.000003940 0.000009614 4 6 -0.000004011 -0.000008772 -0.000009134 5 1 0.000000663 0.000000124 -0.000002317 6 1 -0.000002789 -0.000003522 -0.000003705 7 1 -0.000005745 -0.000000664 -0.000002105 8 1 0.000002453 0.000002970 0.000000965 9 6 -0.000001506 -0.000007900 -0.000011385 10 1 -0.000000490 0.000004728 0.000002489 11 1 -0.000005735 0.000004272 0.000001829 12 6 0.000000573 0.000001068 -0.000010615 13 1 -0.000001060 -0.000003299 0.000007766 14 1 -0.000004674 -0.000005504 0.000002301 15 6 -0.000001590 0.000003332 0.000011170 16 6 -0.000014883 0.000001863 0.000011321 17 6 -0.000006708 0.000017556 0.000004079 18 1 0.000000995 -0.000001938 -0.000000492 19 1 0.000004475 -0.000000964 0.000001385 20 1 0.000003818 -0.000001760 -0.000005792 21 1 0.000001873 -0.000002643 -0.000002401 22 8 0.000007616 -0.000012310 -0.000011467 23 8 0.000009756 -0.000002709 -0.000011679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022200 RMS 0.000006813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017691 RMS 0.000003134 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00343 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04118 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07119 0.07349 0.07768 0.07933 0.08605 Eigenvalues --- 0.09081 0.09305 0.09597 0.09655 0.10126 Eigenvalues --- 0.14223 0.16039 0.18334 0.22462 0.23195 Eigenvalues --- 0.23602 0.24379 0.25006 0.25119 0.25241 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29566 0.29835 0.30202 Eigenvalues --- 0.30688 0.31717 0.33276 0.33300 0.34922 Eigenvalues --- 0.41820 0.46290 0.64359 Angle between quadratic step and forces= 69.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007405 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86816 -0.00001 0.00000 -0.00003 -0.00003 2.86813 R2 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R3 2.03745 0.00000 0.00000 -0.00001 -0.00001 2.03745 R4 2.09220 0.00000 0.00000 -0.00002 -0.00002 2.09218 R5 2.93035 0.00001 0.00000 0.00007 0.00007 2.93041 R6 2.93619 0.00000 0.00000 0.00000 0.00000 2.93619 R7 2.86815 -0.00001 0.00000 -0.00002 -0.00002 2.86813 R8 2.09218 0.00000 0.00000 0.00001 0.00001 2.09218 R9 2.93038 0.00000 0.00000 0.00003 0.00003 2.93041 R10 2.93622 0.00000 0.00000 -0.00003 -0.00003 2.93619 R11 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R12 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08775 R13 2.08547 0.00001 0.00000 0.00003 0.00003 2.08550 R14 2.91805 0.00001 0.00000 -0.00001 -0.00001 2.91803 R15 2.08778 -0.00001 0.00000 -0.00003 -0.00003 2.08775 R16 2.08547 0.00001 0.00000 0.00003 0.00003 2.08550 R17 2.94327 0.00000 0.00000 0.00001 0.00001 2.94328 R18 2.09155 0.00000 0.00000 0.00000 0.00000 2.09154 R19 2.72838 0.00001 0.00000 0.00003 0.00003 2.72841 R20 2.09153 0.00000 0.00000 0.00002 0.00002 2.09154 R21 2.72835 0.00002 0.00000 0.00006 0.00006 2.72841 R22 2.07757 0.00001 0.00000 0.00002 0.00002 2.07759 R23 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 R24 2.71858 -0.00001 0.00000 -0.00005 -0.00005 2.71853 R25 2.71851 0.00001 0.00000 0.00002 0.00002 2.71853 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.08004 0.00000 0.00000 0.00000 0.00000 2.08004 A3 2.20321 0.00000 0.00000 0.00001 0.00001 2.20322 A4 1.97468 0.00000 0.00000 0.00004 0.00004 1.97472 A5 1.87391 0.00000 0.00000 -0.00003 -0.00003 1.87389 A6 1.84541 0.00000 0.00000 0.00000 0.00000 1.84541 A7 1.93133 0.00000 0.00000 -0.00006 -0.00006 1.93128 A8 1.92788 0.00000 0.00000 0.00003 0.00003 1.92791 A9 1.90740 0.00000 0.00000 0.00001 0.00001 1.90742 A10 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A11 1.87391 0.00000 0.00000 -0.00003 -0.00003 1.87389 A12 1.84539 0.00000 0.00000 0.00003 0.00003 1.84541 A13 1.93134 0.00000 0.00000 -0.00007 -0.00007 1.93128 A14 1.92786 0.00000 0.00000 0.00005 0.00005 1.92791 A15 1.90741 0.00000 0.00000 0.00001 0.00001 1.90742 A16 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A17 2.20325 0.00000 0.00000 -0.00003 -0.00003 2.20322 A18 2.08001 0.00000 0.00000 0.00003 0.00003 2.08004 A19 1.90697 0.00000 0.00000 -0.00003 -0.00003 1.90694 A20 1.91164 0.00000 0.00000 -0.00004 -0.00004 1.91160 A21 1.91980 0.00000 0.00000 0.00001 0.00001 1.91981 A22 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A23 1.93611 0.00000 0.00000 0.00007 0.00007 1.93618 A24 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A25 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A26 1.90697 0.00000 0.00000 -0.00003 -0.00003 1.90694 A27 1.91164 0.00000 0.00000 -0.00004 -0.00004 1.91160 A28 1.93611 0.00000 0.00000 0.00007 0.00007 1.93618 A29 1.92923 0.00000 0.00000 0.00002 0.00002 1.92925 A30 1.85902 0.00000 0.00000 -0.00001 -0.00001 1.85901 A31 1.91453 0.00000 0.00000 0.00000 0.00000 1.91452 A32 1.95097 0.00000 0.00000 0.00002 0.00002 1.95099 A33 1.95081 0.00000 0.00000 0.00005 0.00005 1.95086 A34 1.99174 0.00000 0.00000 -0.00001 -0.00001 1.99173 A35 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A36 1.81455 0.00000 0.00000 -0.00003 -0.00003 1.81452 A37 1.91452 0.00000 0.00000 0.00001 0.00001 1.91452 A38 1.95097 0.00000 0.00000 0.00002 0.00002 1.95099 A39 1.95081 0.00000 0.00000 0.00004 0.00004 1.95086 A40 1.99175 0.00000 0.00000 -0.00001 -0.00001 1.99173 A41 1.83641 0.00000 0.00000 -0.00002 -0.00002 1.83639 A42 1.81457 0.00000 0.00000 -0.00004 -0.00004 1.81452 A43 2.01663 0.00000 0.00000 -0.00005 -0.00005 2.01658 A44 1.87350 0.00000 0.00000 0.00003 0.00003 1.87353 A45 1.87354 0.00000 0.00000 -0.00001 -0.00001 1.87353 A46 1.91188 0.00000 0.00000 0.00007 0.00007 1.91196 A47 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A48 1.87063 0.00000 0.00000 -0.00004 -0.00004 1.87058 A49 1.91065 0.00001 0.00000 0.00001 0.00001 1.91066 A50 1.91067 0.00000 0.00000 -0.00002 -0.00002 1.91066 D1 3.13988 0.00000 0.00000 -0.00004 -0.00004 3.13984 D2 1.00382 0.00000 0.00000 0.00003 0.00003 1.00385 D3 -1.03111 0.00000 0.00000 0.00002 0.00002 -1.03109 D4 0.01346 0.00000 0.00000 -0.00005 -0.00005 0.01341 D5 -2.12260 0.00000 0.00000 0.00002 0.00002 -2.12258 D6 2.12566 0.00000 0.00000 0.00001 0.00001 2.12567 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -3.12509 0.00000 0.00000 -0.00008 -0.00008 -3.12518 D9 3.12519 0.00000 0.00000 -0.00002 -0.00002 3.12518 D10 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D11 -3.08424 0.00000 0.00000 -0.00006 -0.00006 -3.08430 D12 1.16872 0.00000 0.00000 0.00000 0.00000 1.16872 D13 -0.95501 0.00000 0.00000 0.00001 0.00001 -0.95500 D14 1.03621 0.00000 0.00000 -0.00006 -0.00006 1.03615 D15 -0.99402 0.00000 0.00000 0.00001 0.00001 -0.99401 D16 -3.11774 0.00000 0.00000 0.00001 0.00001 -3.11773 D17 -1.09048 0.00000 0.00000 -0.00006 -0.00006 -1.09055 D18 -3.12071 0.00000 0.00000 0.00000 0.00000 -3.12071 D19 1.03875 0.00000 0.00000 0.00001 0.00001 1.03876 D20 0.97652 0.00000 0.00000 0.00005 0.00005 0.97657 D21 -1.25087 0.00000 0.00000 0.00005 0.00005 -1.25082 D22 3.00650 0.00000 0.00000 0.00004 0.00004 3.00653 D23 3.11881 0.00000 0.00000 0.00012 0.00012 3.11893 D24 0.89143 0.00000 0.00000 0.00012 0.00012 0.89154 D25 -1.13440 0.00000 0.00000 0.00011 0.00011 -1.13429 D26 -1.03560 0.00000 0.00000 0.00007 0.00007 -1.03553 D27 3.02020 0.00000 0.00000 0.00007 0.00007 3.02026 D28 0.99437 0.00000 0.00000 0.00006 0.00006 0.99443 D29 -3.13992 0.00000 0.00000 0.00008 0.00008 -3.13984 D30 -0.01354 0.00000 0.00000 0.00013 0.00013 -0.01341 D31 -1.00383 0.00000 0.00000 -0.00002 -0.00002 -1.00385 D32 2.12255 0.00000 0.00000 0.00003 0.00003 2.12258 D33 1.03109 0.00000 0.00000 -0.00001 -0.00001 1.03109 D34 -2.12571 0.00000 0.00000 0.00004 0.00004 -2.12567 D35 0.95495 0.00000 0.00000 0.00005 0.00005 0.95500 D36 3.08420 0.00000 0.00000 0.00010 0.00010 3.08430 D37 -1.16878 0.00000 0.00000 0.00005 0.00005 -1.16872 D38 3.11774 0.00000 0.00000 -0.00001 -0.00001 3.11773 D39 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D40 0.99402 0.00000 0.00000 0.00000 0.00000 0.99401 D41 -1.03878 0.00000 0.00000 0.00002 0.00002 -1.03876 D42 1.09047 0.00000 0.00000 0.00008 0.00008 1.09055 D43 3.12068 0.00000 0.00000 0.00003 0.00003 3.12071 D44 -0.97665 0.00000 0.00000 0.00008 0.00008 -0.97657 D45 1.25074 0.00000 0.00000 0.00008 0.00008 1.25082 D46 -3.00660 0.00000 0.00000 0.00007 0.00007 -3.00653 D47 -3.11896 0.00000 0.00000 0.00002 0.00002 -3.11893 D48 -0.89158 0.00000 0.00000 0.00003 0.00003 -0.89154 D49 1.13427 0.00000 0.00000 0.00002 0.00002 1.13429 D50 1.03547 0.00000 0.00000 0.00006 0.00006 1.03553 D51 -3.02034 0.00000 0.00000 0.00007 0.00007 -3.02026 D52 -0.99449 0.00000 0.00000 0.00006 0.00006 -0.99443 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -2.11180 0.00000 0.00000 -0.00004 -0.00004 -2.11184 D55 2.11326 0.00000 0.00000 -0.00009 -0.00009 2.11317 D56 2.11188 0.00000 0.00000 -0.00003 -0.00003 2.11184 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -2.05810 0.00000 0.00000 -0.00008 -0.00008 -2.05817 D59 -2.11316 0.00000 0.00000 -0.00001 -0.00001 -2.11317 D60 2.05818 0.00000 0.00000 0.00000 0.00000 2.05817 D61 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D62 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D63 -2.20435 0.00000 0.00000 -0.00011 -0.00011 -2.20446 D64 2.10104 0.00000 0.00000 -0.00004 -0.00004 2.10100 D65 2.20452 0.00000 0.00000 -0.00006 -0.00006 2.20446 D66 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D67 -1.97771 0.00000 0.00000 -0.00002 -0.00002 -1.97773 D68 -2.10088 0.00000 0.00000 -0.00012 -0.00012 -2.10100 D69 1.97787 0.00000 0.00000 -0.00015 -0.00015 1.97773 D70 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D71 -1.88079 0.00000 0.00000 0.00022 0.00022 -1.88057 D72 0.19608 0.00000 0.00000 0.00022 0.00022 0.19630 D73 2.29514 0.00000 0.00000 0.00018 0.00018 2.29532 D74 1.88064 0.00000 0.00000 -0.00007 -0.00007 1.88057 D75 -0.19621 0.00000 0.00000 -0.00009 -0.00009 -0.19630 D76 -2.29528 0.00000 0.00000 -0.00005 -0.00005 -2.29532 D77 -2.33042 0.00000 0.00000 -0.00026 -0.00026 -2.33068 D78 1.75064 0.00000 0.00000 -0.00026 -0.00026 1.75037 D79 -0.32235 0.00000 0.00000 -0.00028 -0.00028 -0.32263 D80 2.33045 0.00000 0.00000 0.00023 0.00023 2.33068 D81 -1.75053 0.00000 0.00000 0.00016 0.00016 -1.75037 D82 0.32241 0.00000 0.00000 0.00022 0.00022 0.32263 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-6.122506D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5178 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5507 -DE/DX = 0.0 ! ! R10 R(3,16) 1.5538 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0782 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5442 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1048 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1036 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5575 -DE/DX = 0.0 ! ! R18 R(15,18) 1.1068 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4438 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1068 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4438 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0994 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0991 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5812 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1775 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2348 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.1409 -DE/DX = 0.0 ! ! A5 A(1,2,9) 107.3674 -DE/DX = 0.0 ! ! A6 A(1,2,15) 105.7342 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.6573 -DE/DX = 0.0 ! ! A8 A(6,2,15) 110.4597 -DE/DX = 0.0 ! ! A9 A(9,2,15) 109.2862 -DE/DX = 0.0 ! ! A10 A(4,3,7) 113.1434 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.3674 -DE/DX = 0.0 ! ! A12 A(4,3,16) 105.7328 -DE/DX = 0.0 ! ! A13 A(7,3,12) 110.6577 -DE/DX = 0.0 ! ! A14 A(7,3,16) 110.458 -DE/DX = 0.0 ! ! A15 A(12,3,16) 109.2863 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5806 -DE/DX = 0.0 ! ! A17 A(1,4,8) 126.2371 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.1758 -DE/DX = 0.0 ! ! A19 A(2,9,10) 109.2611 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.5291 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.9965 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5147 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9309 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5372 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9978 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2613 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.529 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.931 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.5366 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.514 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.6944 -DE/DX = 0.0 ! ! A32 A(2,15,18) 111.7822 -DE/DX = 0.0 ! ! A33 A(2,15,22) 111.7732 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.1185 -DE/DX = 0.0 ! ! A35 A(16,15,22) 105.219 -DE/DX = 0.0 ! ! A36 A(18,15,22) 103.9661 -DE/DX = 0.0 ! ! A37 A(3,16,15) 109.6937 -DE/DX = 0.0 ! ! A38 A(3,16,19) 111.7822 -DE/DX = 0.0 ! ! A39 A(3,16,23) 111.7734 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.1186 -DE/DX = 0.0 ! ! A41 A(15,16,23) 105.2185 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.967 -DE/DX = 0.0 ! ! A43 A(20,17,21) 115.5444 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.3435 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.346 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.5427 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.5471 -DE/DX = 0.0 ! ! A48 A(22,17,23) 107.1789 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.472 -DE/DX = 0.0 ! ! A50 A(16,23,17) 109.4734 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9017 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.5146 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -59.0783 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7714 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -121.6157 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 121.7914 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0016 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.0546 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0603 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.004 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -176.714 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.9627 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7178 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.3703 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -56.9531 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.6336 -DE/DX = 0.0 ! ! D17 D(15,2,9,10) -62.4801 -DE/DX = 0.0 ! ! D18 D(15,2,9,11) -178.8035 -DE/DX = 0.0 ! ! D19 D(15,2,9,12) 59.516 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 55.9506 -DE/DX = 0.0 ! ! D21 D(1,2,15,18) -71.6693 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 172.2595 -DE/DX = 0.0 ! ! D23 D(6,2,15,16) 178.6949 -DE/DX = 0.0 ! ! D24 D(6,2,15,18) 51.075 -DE/DX = 0.0 ! ! D25 D(6,2,15,22) -64.9962 -DE/DX = 0.0 ! ! D26 D(9,2,15,16) -59.3356 -DE/DX = 0.0 ! ! D27 D(9,2,15,18) 173.0444 -DE/DX = 0.0 ! ! D28 D(9,2,15,22) 56.9733 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) -179.9042 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7759 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.515 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 121.6132 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 59.0774 -DE/DX = 0.0 ! ! D34 D(16,3,4,8) -121.7944 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.7145 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 176.7116 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.9659 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.6335 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.3694 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 56.9531 -DE/DX = 0.0 ! ! D41 D(16,3,12,9) -59.5178 -DE/DX = 0.0 ! ! D42 D(16,3,12,13) 62.4793 -DE/DX = 0.0 ! ! D43 D(16,3,12,14) 178.8018 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -55.9576 -DE/DX = 0.0 ! ! D45 D(4,3,16,19) 71.662 -DE/DX = 0.0 ! ! D46 D(4,3,16,23) -172.2656 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) -178.7031 -DE/DX = 0.0 ! ! D48 D(7,3,16,19) -51.0835 -DE/DX = 0.0 ! ! D49 D(7,3,16,23) 64.9889 -DE/DX = 0.0 ! ! D50 D(12,3,16,15) 59.3279 -DE/DX = 0.0 ! ! D51 D(12,3,16,19) -173.0525 -DE/DX = 0.0 ! ! D52 D(12,3,16,23) -56.9801 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) 0.0026 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -120.9974 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 121.0806 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 121.0017 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0016 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -117.9203 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -121.0752 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 117.9248 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0028 -DE/DX = 0.0 ! ! D62 D(2,15,16,3) 0.0047 -DE/DX = 0.0 ! ! D63 D(2,15,16,19) -126.3 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 120.3806 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) 126.3099 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0052 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -113.3142 -DE/DX = 0.0 ! ! D68 D(22,15,16,3) -120.3716 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 113.3236 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0043 -DE/DX = 0.0 ! ! D71 D(2,15,22,17) -107.7612 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 11.2346 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 131.5019 -DE/DX = 0.0 ! ! D74 D(3,16,23,17) 107.7528 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -11.2421 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -131.5097 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -133.5234 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 100.3042 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -18.4693 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 133.525 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -100.2981 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 18.4725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C9H12O2|SJ1815|05-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.6393204315,0.1675003207,0.3419020884|C,-1. 2267688651,0.8684727358,-0.9395248913|C,-1.1478882326,-1.732579573,-1. 0536000182|C,-1.5986985503,-1.1726312959,0.2831217792|H,-1.9441230383, 0.759269149,1.1900560469|H,-1.2706309404,1.9722497646,-0.8652021645|H, -1.1246890791,-2.8392380613,-1.0762740616|H,-1.8649682756,-1.853697309 3,1.0754019322|C,-2.1608381106,0.3585884405,-2.0674071245|H,-1.8492288 437,0.8054554044,-3.02854194|H,-3.1909553167,0.7067646142,-1.878905676 8|C,-2.1140479959,-1.1833822788,-2.1350623798|H,-1.7784896955,-1.52475 78405,-3.1307813131|H,-3.1207155322,-1.6084031466,-1.9805348897|C,0.22 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 18:03:54 2018.