Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6672. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E NDO\PRODUCT_OP_631.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 0.60092 -0.67078 1.46971 C 0.72403 -1.30237 0.09885 C 0.72392 1.30237 0.09904 C 0.60081 0.67057 1.46981 H 0.52328 -1.30973 2.33469 H 0.52298 1.3094 2.33485 C -0.42779 -0.7793 -0.80252 H -0.40494 -1.23362 -1.8107 C -0.42779 0.7794 -0.80243 H -0.40496 1.23384 -1.81057 H 0.70695 2.40844 0.14478 H 0.70703 -2.40844 0.14438 C 2.04021 0.77335 -0.53656 H 2.15628 1.16554 -1.56065 H 2.90166 1.15594 0.03906 C 2.04025 -0.7732 -0.53668 H 2.15635 -1.16523 -1.56083 H 2.90174 -1.15581 0.03887 O -1.7227 -1.15208 -0.2833 O -1.72279 1.15204 -0.2833 C -2.32568 -0.00003 0.33533 H -2.10714 -0.00007 1.41241 H -3.38859 -0.0001 0.05926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5533 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,9) 1.5532 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5545 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1061 estimate D2E/DX2 ! ! R13 R(7,9) 1.5587 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(9,10) 1.1061 estimate D2E/DX2 ! ! R16 R(9,20) 1.4441 estimate D2E/DX2 ! ! R17 R(13,14) 1.1027 estimate D2E/DX2 ! ! R18 R(13,15) 1.1044 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1027 estimate D2E/DX2 ! ! R21 R(16,18) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.099 estimate D2E/DX2 ! ! R25 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6541 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0078 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3381 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9399 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.2215 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.2748 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4202 estimate D2E/DX2 ! ! A8 A(7,2,16) 106.0212 estimate D2E/DX2 ! ! A9 A(12,2,16) 111.7097 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.9409 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.2191 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.2753 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4247 estimate D2E/DX2 ! ! A14 A(9,3,13) 106.0202 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.707 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6531 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3402 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0067 estimate D2E/DX2 ! ! A19 A(2,7,8) 112.0429 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6768 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6758 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2557 estimate D2E/DX2 ! ! A23 A(8,7,19) 103.9 estimate D2E/DX2 ! ! A24 A(9,7,19) 104.9589 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6776 estimate D2E/DX2 ! ! A26 A(3,9,10) 112.0462 estimate D2E/DX2 ! ! A27 A(3,9,20) 111.6792 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.256 estimate D2E/DX2 ! ! A29 A(7,9,20) 104.9552 estimate D2E/DX2 ! ! A30 A(10,9,20) 103.8952 estimate D2E/DX2 ! ! A31 A(3,13,14) 110.3534 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2371 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8993 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1829 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8287 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2688 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8992 estimate D2E/DX2 ! ! A38 A(2,16,17) 110.3548 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.2372 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.829 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2677 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1822 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8705 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.8719 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2728 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7391 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2921 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.744 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.2953 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0292 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6841 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.2763 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.6646 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3131 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7208 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -122.3383 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0048 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9913 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.9983 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0055 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -178.2445 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 53.7686 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1518 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -54.575 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 177.4382 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 61.5177 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 66.5938 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -61.393 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -177.3135 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7496 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -177.2727 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.3487 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 61.5421 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -60.981 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -177.3596 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.1239 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.353 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.0256 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 56.6914 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -123.3051 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.2885 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.708 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.657 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.3465 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -53.7646 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 178.2449 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 62.1539 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -177.4348 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 54.5747 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -61.5163 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.3977 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -66.5928 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 177.3162 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 177.2719 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.3495 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7501 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 60.9792 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 177.3578 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -61.5426 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3581 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.0204 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.1201 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0039 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 126.7494 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.1097 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -126.7517 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0016 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 113.1425 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.0995 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -113.1472 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -0.0063 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.8947 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -135.1477 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -14.8716 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -103.8846 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 14.8823 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 135.155 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0014 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 122.2408 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.4787 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -122.2416 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0006 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.2811 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.4765 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.2813 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0008 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4206 estimate D2E/DX2 ! ! D78 D(7,19,21,22) -94.1752 estimate D2E/DX2 ! ! D79 D(7,19,21,23) 138.9549 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -24.4254 estimate D2E/DX2 ! ! D81 D(9,20,21,22) 94.1671 estimate D2E/DX2 ! ! D82 D(9,20,21,23) -138.9575 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.600924 -0.670782 1.469705 2 6 0 0.724028 -1.302369 0.098850 3 6 0 0.723922 1.302369 0.099035 4 6 0 0.600809 0.670572 1.469807 5 1 0 0.523282 -1.309728 2.334685 6 1 0 0.522977 1.309401 2.334847 7 6 0 -0.427790 -0.779297 -0.802521 8 1 0 -0.404939 -1.233618 -1.810700 9 6 0 -0.427787 0.779400 -0.802434 10 1 0 -0.404962 1.233841 -1.810566 11 1 0 0.706946 2.408441 0.144777 12 1 0 0.707032 -2.408440 0.144378 13 6 0 2.040207 0.773353 -0.536561 14 1 0 2.156281 1.165543 -1.560645 15 1 0 2.901662 1.155938 0.039055 16 6 0 2.040247 -0.773198 -0.536683 17 1 0 2.156351 -1.165227 -1.560826 18 1 0 2.901739 -1.155812 0.038867 19 8 0 -1.722702 -1.152078 -0.283296 20 8 0 -1.722787 1.152041 -0.283296 21 6 0 -2.325679 -0.000028 0.335333 22 1 0 -2.107142 -0.000072 1.412413 23 1 0 -3.388592 -0.000101 0.059263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514365 0.000000 3 C 2.405658 2.604738 0.000000 4 C 1.341354 2.405660 1.514378 0.000000 5 H 1.078179 2.244841 3.444044 2.162316 0.000000 6 H 2.162330 3.444045 2.244835 1.078172 2.619129 7 C 2.496605 1.553306 2.544126 2.885067 3.320837 8 H 3.477010 2.219386 3.369369 3.924181 4.248718 9 C 2.885115 2.544161 1.553247 2.496584 3.887223 10 H 3.924229 3.369399 2.219381 3.477024 4.951211 11 H 3.353847 3.711134 1.107148 2.187958 4.319052 12 H 2.187968 1.107138 3.711124 3.353858 2.457311 13 C 2.860448 2.538641 1.554492 2.471425 3.858023 14 H 3.869657 3.300888 2.196568 3.442111 4.895636 15 H 3.267577 3.284652 2.183481 2.752554 4.123847 16 C 2.471383 1.554463 2.538666 2.860499 3.291474 17 H 3.442085 2.196561 3.300912 3.869704 4.226441 18 H 2.752508 2.183461 3.284686 3.267652 3.309309 19 O 2.950237 2.480950 3.486611 3.434258 3.452987 20 O 3.434433 3.486699 2.480960 2.950302 4.237801 21 C 3.209629 3.324564 3.324476 3.209528 3.718777 22 H 2.790476 3.381856 3.381751 2.790351 3.079759 23 H 4.284320 4.314060 4.314021 4.284245 4.711202 6 7 8 9 10 6 H 0.000000 7 C 3.887119 0.000000 8 H 4.951114 1.106054 0.000000 9 C 3.320751 1.558697 2.251525 0.000000 10 H 4.248674 2.251533 2.467459 1.106060 0.000000 11 H 2.457263 3.513783 4.280744 2.199682 2.537595 12 H 4.319071 2.199669 2.537522 3.513772 4.280718 13 C 3.291553 2.927877 3.410293 2.482281 2.795351 14 H 4.226492 3.321833 3.518288 2.720551 2.574314 15 H 3.309434 3.941908 4.479418 3.454724 3.789582 16 C 3.858110 2.482320 2.795361 2.927862 3.410283 17 H 4.895709 2.720616 2.574358 3.321822 3.518270 18 H 4.123992 3.454774 3.789600 3.941900 4.479410 19 O 4.237526 1.444077 2.018938 2.382628 3.124356 20 O 3.452954 2.382578 3.124269 1.444088 2.018888 21 C 3.718535 2.346051 3.133121 2.346064 3.133124 22 H 3.079469 2.886754 3.848063 2.886755 3.848058 23 H 4.710992 3.180592 3.731020 3.180646 3.731075 11 12 13 14 15 11 H 0.000000 12 H 4.816881 0.000000 13 C 2.217052 3.516367 0.000000 14 H 2.560045 4.216726 1.102739 0.000000 15 H 2.529174 4.187157 1.104450 1.764858 0.000000 16 C 3.516377 2.217053 1.546551 2.195604 2.189766 17 H 4.216747 2.560044 2.195609 2.330770 2.915976 18 H 4.187151 2.529219 2.189756 2.915962 2.311750 19 O 4.331712 2.768566 4.234491 4.695689 5.178377 20 O 2.768644 4.331738 3.790471 4.083990 4.635672 21 C 3.877351 3.877402 4.518770 5.004124 5.361822 22 H 3.914962 3.915064 4.647278 5.326773 5.320770 23 H 4.752033 4.751997 5.515895 5.893084 6.395634 16 17 18 19 20 16 C 0.000000 17 H 1.102740 0.000000 18 H 1.104454 1.764854 0.000000 19 O 3.790454 4.084031 4.635651 0.000000 20 O 4.234522 4.695692 5.178438 2.304119 0.000000 21 C 4.518796 5.004168 5.361868 1.439966 1.439946 22 H 4.647315 5.326829 5.320832 2.085747 2.085791 23 H 5.515897 5.893098 6.395651 2.054163 2.054187 21 22 23 21 C 0.000000 22 H 1.099027 0.000000 23 H 1.098180 1.863633 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 0.600924 -0.670782 1.469705 2 6 0 0.724028 -1.302369 0.098850 3 6 0 0.723922 1.302369 0.099035 4 6 0 0.600809 0.670572 1.469807 5 1 0 0.523282 -1.309728 2.334685 6 1 0 0.522977 1.309401 2.334847 7 6 0 -0.427790 -0.779297 -0.802521 8 1 0 -0.404939 -1.233618 -1.810700 9 6 0 -0.427787 0.779400 -0.802434 10 1 0 -0.404962 1.233841 -1.810566 11 1 0 0.706946 2.408441 0.144777 12 1 0 0.707032 -2.408440 0.144378 13 6 0 2.040207 0.773353 -0.536561 14 1 0 2.156281 1.165543 -1.560645 15 1 0 2.901662 1.155938 0.039055 16 6 0 2.040247 -0.773198 -0.536683 17 1 0 2.156351 -1.165227 -1.560826 18 1 0 2.901739 -1.155812 0.038867 19 8 0 -1.722702 -1.152078 -0.283296 20 8 0 -1.722787 1.152041 -0.283296 21 6 0 -2.325679 -0.000028 0.335333 22 1 0 -2.107142 -0.000072 1.412413 23 1 0 -3.388592 -0.000101 0.059263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269565 1.1689448 1.0615363 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3946378648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889507 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0096 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06222 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11845 0.12089 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22513 0.23267 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28705 0.30581 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50692 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58067 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63633 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70675 0.73102 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80417 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88539 0.89105 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97225 0.98333 1.01663 Alpha virt. eigenvalues -- 1.06266 1.10886 1.11574 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21365 1.26271 1.28300 1.30348 Alpha virt. eigenvalues -- 1.39416 1.39420 1.47806 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58530 1.62197 1.64344 1.68473 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74897 1.75293 1.76026 Alpha virt. eigenvalues -- 1.80419 1.82717 1.83031 1.86334 1.86748 Alpha virt. eigenvalues -- 1.92177 1.95437 1.96247 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05960 2.06118 2.10108 Alpha virt. eigenvalues -- 2.10349 2.13527 2.20950 2.21995 2.22747 Alpha virt. eigenvalues -- 2.24042 2.27071 2.29009 2.30058 2.36056 Alpha virt. eigenvalues -- 2.39370 2.40475 2.43589 2.43878 2.46794 Alpha virt. eigenvalues -- 2.47787 2.54222 2.59414 2.61432 2.65745 Alpha virt. eigenvalues -- 2.66300 2.69373 2.69575 2.70084 2.74811 Alpha virt. eigenvalues -- 2.77579 2.84215 2.86885 2.89208 2.92711 Alpha virt. eigenvalues -- 2.97419 3.13478 4.00062 4.17353 4.18047 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42952 4.43193 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71903 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947592 0.358589 -0.042519 0.660070 0.369105 -0.046767 2 C 0.358589 5.078313 0.006083 -0.042519 -0.044145 0.005174 3 C -0.042519 0.006083 5.078306 0.358598 0.005174 -0.044145 4 C 0.660070 -0.042519 0.358598 4.947597 -0.046768 0.369107 5 H 0.369105 -0.044145 0.005174 -0.046768 0.589134 -0.006060 6 H -0.046767 0.005174 -0.044145 0.369107 -0.006060 0.589128 7 C -0.026554 0.340605 -0.047080 -0.027348 0.002319 0.000099 8 H 0.005471 -0.057033 0.002812 0.000678 -0.000168 0.000017 9 C -0.027347 -0.047077 0.340597 -0.026557 0.000099 0.002319 10 H 0.000678 0.002812 -0.057031 0.005471 0.000017 -0.000168 11 H 0.005950 0.000119 0.369024 -0.036213 -0.000128 -0.005897 12 H -0.036210 0.369025 0.000119 0.005950 -0.005897 -0.000128 13 C -0.031492 -0.043305 0.324306 -0.031775 -0.000074 0.003128 14 H 0.000990 0.001163 -0.035459 0.005332 0.000019 -0.000189 15 H 0.002186 0.001584 -0.025617 -0.004829 -0.000019 0.000596 16 C -0.031777 0.324304 -0.043303 -0.031489 0.003128 -0.000074 17 H 0.005333 -0.035459 0.001163 0.000990 -0.000189 0.000019 18 H -0.004830 -0.025618 0.001585 0.002185 0.000596 -0.000019 19 O 0.005848 -0.050815 0.000026 -0.001082 0.000197 -0.000030 20 O -0.001082 0.000028 -0.050808 0.005843 -0.000030 0.000197 21 C -0.000444 -0.000436 -0.000438 -0.000442 -0.000156 -0.000157 22 H 0.001987 0.002877 0.002877 0.001991 0.000417 0.000418 23 H 0.000435 -0.000393 -0.000393 0.000435 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.026554 0.005471 -0.027347 0.000678 0.005950 -0.036210 2 C 0.340605 -0.057033 -0.047077 0.002812 0.000119 0.369025 3 C -0.047080 0.002812 0.340597 -0.057031 0.369024 0.000119 4 C -0.027348 0.000678 -0.026557 0.005471 -0.036213 0.005950 5 H 0.002319 -0.000168 0.000099 0.000017 -0.000128 -0.005897 6 H 0.000099 0.000017 0.002319 -0.000168 -0.005897 -0.000128 7 C 4.900698 0.365949 0.324444 -0.032258 0.005011 -0.035647 8 H 0.365949 0.615776 -0.032260 -0.004910 -0.000145 -0.003872 9 C 0.324444 -0.032260 4.900684 0.365955 -0.035645 0.005010 10 H -0.032258 -0.004910 0.365955 0.615764 -0.003872 -0.000145 11 H 0.005011 -0.000145 -0.035645 -0.003872 0.605006 0.000002 12 H -0.035647 -0.003872 0.005010 -0.000145 0.000002 0.605001 13 C -0.015262 0.000281 -0.036222 0.000325 -0.035481 0.005143 14 H 0.001407 -0.000351 -0.004649 0.005102 -0.001910 -0.000145 15 H 0.000212 0.000020 0.003855 -0.000217 -0.002447 -0.000131 16 C -0.036224 0.000326 -0.015260 0.000281 0.005142 -0.035479 17 H -0.004649 0.005102 0.001407 -0.000351 -0.000145 -0.001911 18 H 0.003856 -0.000217 0.000212 0.000020 -0.000131 -0.002447 19 O 0.239142 -0.042976 -0.036110 0.002222 -0.000059 0.000563 20 O -0.036117 0.002222 0.239140 -0.042979 0.000563 -0.000059 21 C -0.054746 0.006335 -0.054747 0.006336 -0.000357 -0.000357 22 H 0.000775 -0.000474 0.000773 -0.000474 0.000105 0.000105 23 H 0.003500 0.000139 0.003501 0.000139 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.031492 0.000990 0.002186 -0.031777 0.005333 -0.004830 2 C -0.043305 0.001163 0.001584 0.324304 -0.035459 -0.025618 3 C 0.324306 -0.035459 -0.025617 -0.043303 0.001163 0.001585 4 C -0.031775 0.005332 -0.004829 -0.031489 0.000990 0.002185 5 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000596 6 H 0.003128 -0.000189 0.000596 -0.000074 0.000019 -0.000019 7 C -0.015262 0.001407 0.000212 -0.036224 -0.004649 0.003856 8 H 0.000281 -0.000351 0.000020 0.000326 0.005102 -0.000217 9 C -0.036222 -0.004649 0.003855 -0.015260 0.001407 0.000212 10 H 0.000325 0.005102 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035481 -0.001910 -0.002447 0.005142 -0.000145 -0.000131 12 H 0.005143 -0.000145 -0.000131 -0.035479 -0.001911 -0.002447 13 C 5.119591 0.360639 0.365776 0.350661 -0.033266 -0.031502 14 H 0.360639 0.608061 -0.037339 -0.033266 -0.008948 0.004491 15 H 0.365776 -0.037339 0.590327 -0.031500 0.004491 -0.010914 16 C 0.350661 -0.033266 -0.031500 5.119581 0.360640 0.365776 17 H -0.033266 -0.008948 0.004491 0.360640 0.608063 -0.037340 18 H -0.031502 0.004491 -0.010914 0.365776 -0.037340 0.590335 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 23 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 19 20 21 22 23 1 C 0.005848 -0.001082 -0.000444 0.001987 0.000435 2 C -0.050815 0.000028 -0.000436 0.002877 -0.000393 3 C 0.000026 -0.050808 -0.000438 0.002877 -0.000393 4 C -0.001082 0.005843 -0.000442 0.001991 0.000435 5 H 0.000197 -0.000030 -0.000156 0.000417 -0.000003 6 H -0.000030 0.000197 -0.000157 0.000418 -0.000003 7 C 0.239142 -0.036117 -0.054746 0.000775 0.003500 8 H -0.042976 0.002222 0.006335 -0.000474 0.000139 9 C -0.036110 0.239140 -0.054747 0.000773 0.003501 10 H 0.002222 -0.042979 0.006336 -0.000474 0.000139 11 H -0.000059 0.000563 -0.000357 0.000105 -0.000002 12 H 0.000563 -0.000059 -0.000357 0.000105 -0.000002 13 C 0.000216 0.002984 -0.000067 -0.000109 0.000013 14 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 15 H 0.000001 -0.000063 0.000002 0.000002 0.000000 16 C 0.002984 0.000216 -0.000067 -0.000109 0.000013 17 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 18 H -0.000063 0.000001 0.000002 0.000002 0.000000 19 O 8.276385 -0.048555 0.254585 -0.049103 -0.033382 20 O -0.048555 8.276361 0.254608 -0.049097 -0.033381 21 C 0.254585 0.254608 4.664964 0.353329 0.363689 22 H -0.049103 -0.049097 0.353329 0.656782 -0.058035 23 H -0.033382 -0.033381 0.363689 -0.058035 0.608212 Mulliken charges: 1 1 C -0.115212 2 C -0.143877 3 C -0.143876 4 C -0.115227 5 H 0.133433 6 H 0.133436 7 C 0.127868 8 H 0.137279 9 C 0.127877 10 H 0.137285 11 H 0.131512 12 H 0.131514 13 C -0.274509 14 H 0.135002 15 H 0.144023 16 C -0.274505 17 H 0.135002 18 H 0.144021 19 O -0.520052 20 O -0.520049 21 C 0.208571 22 H 0.134966 23 H 0.145518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018221 2 C -0.012362 3 C -0.012364 4 C 0.018209 7 C 0.265148 9 C 0.265162 13 C 0.004517 16 C 0.004517 19 O -0.520052 20 O -0.520049 21 C 0.489055 Electronic spatial extent (au): = 1341.5904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7072 Y= 0.0001 Z= 0.1974 Tot= 1.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1518 YY= -66.7138 ZZ= -61.9962 XY= 0.0001 XZ= -2.0718 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1979 YY= -1.7599 ZZ= 2.9577 XY= 0.0001 XZ= -2.0718 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7920 YYY= 0.0000 ZZZ= -1.9836 XYY= 6.9869 XXY= -0.0013 XXZ= 3.6035 XZZ= -5.4060 YZZ= 0.0003 YYZ= 1.8674 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8323 YYYY= -449.8677 ZZZZ= -349.8765 XXXY= 0.0044 XXXZ= -5.3537 YYYX= -0.0013 YYYZ= -0.0005 ZZZX= 2.1497 ZZZY= 0.0002 XXYY= -251.4264 XXZZ= -221.3348 YYZZ= -127.8365 XXYZ= -0.0004 YYXZ= 1.2575 ZZXY= -0.0011 N-N= 6.733946378648D+02 E-N=-2.512007942898D+03 KE= 4.958020539199D+02 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 -0.000468955 0.002998209 -0.006784146 2 6 0.001107811 -0.001549514 -0.004356161 3 6 0.001129305 0.001559941 -0.004341149 4 6 -0.000460260 -0.002999613 -0.006800255 5 1 -0.000526494 0.000144246 0.007338603 6 1 -0.000520966 -0.000144709 0.007344227 7 6 -0.013439560 -0.006324026 0.003729703 8 1 0.006646634 0.005514356 0.005092130 9 6 -0.013476485 0.006311388 0.003713121 10 1 0.006654012 -0.005516849 0.005095108 11 1 -0.000213491 -0.008759346 -0.001311990 12 1 -0.000207939 0.008754507 -0.001305384 13 6 0.008713958 0.008352749 -0.000693548 14 1 -0.001659937 -0.000833149 0.002904379 15 1 -0.005080589 -0.001274882 -0.003088550 16 6 0.008727787 -0.008350941 -0.000696915 17 1 -0.001661223 0.000833368 0.002904160 18 1 -0.005081868 0.001274914 -0.003089771 19 8 -0.002063651 0.012040198 0.005408614 20 8 -0.002068340 -0.012031035 0.005419539 21 6 0.020160702 -0.000009236 -0.023214823 22 1 -0.007715465 0.000004626 -0.001493679 23 1 0.001505016 0.000004798 0.008226785 ------------------------------------------------------------------- Cartesian Forces: Max 0.023214823 RMS 0.006501224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014010854 RMS 0.002961845 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 --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11379 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23537 0.24176 Eigenvalues --- 0.25531 0.25752 0.27098 0.27427 0.28073 Eigenvalues --- 0.30086 0.32904 0.32905 0.33021 0.33021 Eigenvalues --- 0.33194 0.33195 0.33381 0.33381 0.33790 Eigenvalues --- 0.33884 0.35835 0.36039 0.36215 0.36216 Eigenvalues --- 0.39001 0.39091 0.50960 RFO step: Lambda=-7.60269888D-03 EMin= 3.63899146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03182247 RMS(Int)= 0.00079387 Iteration 2 RMS(Cart)= 0.00076351 RMS(Int)= 0.00031444 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 -0.00008 0.00000 -0.00163 -0.00177 2.85997 R2 2.53479 -0.00472 0.00000 -0.01001 -0.01034 2.52445 R3 2.03746 0.00584 0.00000 0.01579 0.01579 2.05326 R4 2.93532 -0.00285 0.00000 -0.01027 -0.01016 2.92516 R5 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R6 2.93751 0.00091 0.00000 0.00466 0.00465 2.94216 R7 2.86176 -0.00008 0.00000 -0.00164 -0.00178 2.85998 R8 2.93521 -0.00283 0.00000 -0.01021 -0.01009 2.92512 R9 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R10 2.93756 0.00090 0.00000 0.00462 0.00462 2.94218 R11 2.03745 0.00584 0.00000 0.01581 0.01581 2.05325 R12 2.09014 -0.00677 0.00000 -0.02004 -0.02004 2.07010 R13 2.94551 -0.00409 0.00000 -0.01632 -0.01614 2.92937 R14 2.72891 -0.00609 0.00000 -0.01550 -0.01555 2.71336 R15 2.09015 -0.00677 0.00000 -0.02005 -0.02005 2.07010 R16 2.72893 -0.00609 0.00000 -0.01550 -0.01554 2.71339 R17 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R18 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R19 2.92256 0.00292 0.00000 0.01423 0.01421 2.93677 R20 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R21 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R22 2.72114 -0.01401 0.00000 -0.03411 -0.03397 2.68717 R23 2.72110 -0.01401 0.00000 -0.03412 -0.03398 2.68712 R24 2.07686 -0.00300 0.00000 -0.00868 -0.00868 2.06818 R25 2.07526 -0.00352 0.00000 -0.01017 -0.01017 2.06508 A1 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99519 A2 2.07708 0.00461 0.00000 0.03017 0.03016 2.10723 A3 2.20502 -0.00451 0.00000 -0.02423 -0.02425 2.18076 A4 1.90136 -0.00120 0.00000 0.00087 0.00094 1.90230 A5 1.95864 0.00058 0.00000 0.00287 0.00278 1.96141 A6 1.87230 0.00145 0.00000 0.01382 0.01383 1.88613 A7 1.92720 -0.00051 0.00000 -0.01249 -0.01256 1.91463 A8 1.85042 0.00146 0.00000 0.00685 0.00674 1.85716 A9 1.94970 -0.00169 0.00000 -0.01085 -0.01083 1.93887 A10 1.90138 -0.00120 0.00000 0.00088 0.00095 1.90233 A11 1.95859 0.00058 0.00000 0.00290 0.00281 1.96140 A12 1.87231 0.00145 0.00000 0.01380 0.01380 1.88611 A13 1.92727 -0.00052 0.00000 -0.01253 -0.01260 1.91467 A14 1.85040 0.00146 0.00000 0.00685 0.00674 1.85715 A15 1.94965 -0.00169 0.00000 -0.01083 -0.01081 1.93884 A16 2.00107 -0.00009 0.00000 -0.00592 -0.00589 1.99518 A17 2.20505 -0.00451 0.00000 -0.02426 -0.02428 2.18078 A18 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A19 1.95552 -0.00292 0.00000 -0.03964 -0.04108 1.91444 A20 1.91422 0.00013 0.00000 -0.00343 -0.00354 1.91068 A21 1.94911 0.00291 0.00000 0.03654 0.03644 1.98555 A22 1.99414 -0.00024 0.00000 -0.02967 -0.03098 1.96316 A23 1.81340 0.00195 0.00000 0.04140 0.04218 1.85558 A24 1.83188 -0.00146 0.00000 0.00242 0.00217 1.83405 A25 1.91424 0.00013 0.00000 -0.00345 -0.00356 1.91068 A26 1.95558 -0.00292 0.00000 -0.03968 -0.04113 1.91445 A27 1.94917 0.00291 0.00000 0.03652 0.03642 1.98559 A28 1.99414 -0.00024 0.00000 -0.02968 -0.03099 1.96315 A29 1.83181 -0.00145 0.00000 0.00247 0.00223 1.83405 A30 1.81331 0.00195 0.00000 0.04144 0.04223 1.85554 A31 1.92603 -0.00037 0.00000 -0.01055 -0.01060 1.91543 A32 1.90655 0.00021 0.00000 0.00164 0.00169 1.90824 A33 1.91811 -0.00160 0.00000 -0.01079 -0.01080 1.90730 A34 1.85324 -0.00006 0.00000 0.00516 0.00511 1.85836 A35 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A36 1.92455 0.00121 0.00000 0.01305 0.01299 1.93754 A37 1.91810 -0.00160 0.00000 -0.01080 -0.01081 1.90730 A38 1.92606 -0.00037 0.00000 -0.01056 -0.01061 1.91545 A39 1.90655 0.00021 0.00000 0.00165 0.00170 1.90825 A40 1.93433 0.00068 0.00000 0.00216 0.00204 1.93637 A41 1.92453 0.00121 0.00000 0.01306 0.01300 1.93754 A42 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85835 A43 1.90015 -0.00075 0.00000 -0.01070 -0.01047 1.88968 A44 1.90017 -0.00075 0.00000 -0.01073 -0.01050 1.88968 A45 1.85481 0.00460 0.00000 0.02645 0.02612 1.88093 A46 1.91531 0.00086 0.00000 0.00907 0.00879 1.92410 A47 1.87260 0.00103 0.00000 0.01716 0.01649 1.88909 A48 1.91539 0.00086 0.00000 0.00900 0.00872 1.92411 A49 1.87266 0.00102 0.00000 0.01709 0.01642 1.88907 A50 2.02509 -0.00735 0.00000 -0.07061 -0.07059 1.95450 D1 -0.98932 -0.00083 0.00000 -0.00812 -0.00815 -0.99748 D2 -3.12896 0.00028 0.00000 0.00521 0.00529 -3.12368 D3 1.00644 0.00104 0.00000 0.00746 0.00750 1.01394 D4 2.15222 -0.00089 0.00000 -0.00595 -0.00598 2.14624 D5 0.01258 0.00022 0.00000 0.00739 0.00746 0.02004 D6 -2.13521 0.00098 0.00000 0.00963 0.00968 -2.12553 D7 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00001 D8 3.14144 -0.00006 0.00000 0.00240 0.00232 -3.13942 D9 3.14156 0.00007 0.00000 -0.00227 -0.00219 3.13938 D10 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D11 -3.11095 -0.00160 0.00000 -0.06332 -0.06267 3.10956 D12 0.93844 0.00086 0.00000 0.00925 0.00921 0.94765 D13 -1.08475 0.00085 0.00000 -0.01319 -0.01332 -1.09808 D14 -0.95251 -0.00202 0.00000 -0.06738 -0.06680 -1.01931 D15 3.09688 0.00044 0.00000 0.00519 0.00508 3.10196 D16 1.07369 0.00043 0.00000 -0.01725 -0.01746 1.05623 D17 1.16228 -0.00346 0.00000 -0.08329 -0.08275 1.07953 D18 -1.07151 -0.00100 0.00000 -0.01072 -0.01087 -1.08238 D19 -3.09470 -0.00101 0.00000 -0.03317 -0.03340 -3.12811 D20 -0.95556 -0.00017 0.00000 -0.00507 -0.00512 -0.96068 D21 -3.09399 0.00029 0.00000 0.00649 0.00631 -3.08768 D22 1.15800 0.00045 0.00000 0.00533 0.00521 1.16321 D23 1.07411 -0.00015 0.00000 0.00583 0.00605 1.08016 D24 -1.06432 0.00032 0.00000 0.01739 0.01748 -1.04684 D25 -3.09551 0.00048 0.00000 0.01623 0.01638 -3.07913 D26 -3.10885 -0.00081 0.00000 -0.01119 -0.01107 -3.11991 D27 1.03590 -0.00034 0.00000 0.00037 0.00037 1.03627 D28 -0.99528 -0.00019 0.00000 -0.00079 -0.00074 -0.99602 D29 0.98945 0.00082 0.00000 0.00798 0.00801 0.99746 D30 -2.15208 0.00089 0.00000 0.00586 0.00589 -2.14618 D31 3.12917 -0.00029 0.00000 -0.00537 -0.00545 3.12373 D32 -0.01236 -0.00022 0.00000 -0.00750 -0.00757 -0.01992 D33 -1.00630 -0.00104 0.00000 -0.00760 -0.00764 -1.01395 D34 2.13535 -0.00098 0.00000 -0.00972 -0.00976 2.12559 D35 -0.93837 -0.00086 0.00000 -0.00927 -0.00923 -0.94760 D36 3.11096 0.00160 0.00000 0.06337 0.06272 -3.10951 D37 1.08479 -0.00085 0.00000 0.01322 0.01335 1.09814 D38 -3.09682 -0.00044 0.00000 -0.00523 -0.00512 -3.10194 D39 0.95251 0.00202 0.00000 0.06740 0.06683 1.01934 D40 -1.07366 -0.00043 0.00000 0.01726 0.01746 -1.05620 D41 1.07159 0.00100 0.00000 0.01068 0.01083 1.08242 D42 -1.16226 0.00346 0.00000 0.08332 0.08278 -1.07949 D43 3.09475 0.00101 0.00000 0.03317 0.03341 3.12816 D44 3.09398 -0.00029 0.00000 -0.00647 -0.00630 3.08768 D45 -1.15802 -0.00045 0.00000 -0.00532 -0.00519 -1.16321 D46 0.95557 0.00017 0.00000 0.00506 0.00511 0.96068 D47 1.06429 -0.00032 0.00000 -0.01737 -0.01747 1.04682 D48 3.09548 -0.00048 0.00000 -0.01622 -0.01637 3.07911 D49 -1.07412 0.00015 0.00000 -0.00584 -0.00606 -1.08018 D50 -1.03599 0.00034 0.00000 -0.00032 -0.00032 -1.03631 D51 0.99519 0.00019 0.00000 0.00083 0.00078 0.99598 D52 3.10878 0.00081 0.00000 0.01122 0.01109 3.11987 D53 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 D54 2.21219 -0.00401 0.00000 -0.07954 -0.07919 2.13300 D55 -2.09631 -0.00267 0.00000 -0.04271 -0.04258 -2.13889 D56 -2.21223 0.00401 0.00000 0.07952 0.07917 -2.13306 D57 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D58 1.97471 0.00134 0.00000 0.03677 0.03656 2.01126 D59 2.09613 0.00267 0.00000 0.04278 0.04265 2.13878 D60 -1.97479 -0.00134 0.00000 -0.03679 -0.03657 -2.01136 D61 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D62 1.81331 0.00154 0.00000 0.03100 0.03111 1.84441 D63 -2.35877 0.00077 0.00000 0.02809 0.02885 -2.32992 D64 -0.25956 0.00074 0.00000 0.01454 0.01428 -0.24528 D65 -1.81313 -0.00154 0.00000 -0.03106 -0.03117 -1.84430 D66 0.25975 -0.00074 0.00000 -0.01461 -0.01434 0.24541 D67 2.35890 -0.00077 0.00000 -0.02812 -0.02888 2.33002 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.13350 -0.00110 0.00000 -0.01918 -0.01917 2.11433 D70 -2.10275 0.00000 0.00000 -0.00342 -0.00336 -2.10611 D71 -2.13352 0.00110 0.00000 0.01920 0.01919 -2.11433 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D73 2.04694 0.00109 0.00000 0.01575 0.01580 2.06274 D74 2.10271 0.00001 0.00000 0.00345 0.00339 2.10610 D75 -2.04694 -0.00109 0.00000 -0.01576 -0.01581 -2.06275 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 0.42622 0.00031 0.00000 -0.01719 -0.01702 0.40920 D78 -1.64367 -0.00378 0.00000 -0.04767 -0.04784 -1.69150 D79 2.42522 0.00414 0.00000 0.02290 0.02331 2.44853 D80 -0.42630 -0.00031 0.00000 0.01722 0.01706 -0.40924 D81 1.64353 0.00378 0.00000 0.04775 0.04792 1.69144 D82 -2.42527 -0.00414 0.00000 -0.02292 -0.02332 -2.44859 Item Value Threshold Converged? Maximum Force 0.014011 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176653 0.001800 NO RMS Displacement 0.031864 0.001200 NO Predicted change in Energy=-4.140428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622087 -0.668048 1.485295 2 6 0 0.729517 -1.291117 0.110264 3 6 0 0.729420 1.291117 0.110450 4 6 0 0.622045 0.667834 1.485396 5 1 0 0.554724 -1.290530 2.373293 6 1 0 0.554591 1.290189 2.373475 7 6 0 -0.435173 -0.775039 -0.769081 8 1 0 -0.349751 -1.193841 -1.777703 9 6 0 -0.435205 0.775115 -0.768987 10 1 0 -0.349775 1.194038 -1.777557 11 1 0 0.708509 2.383655 0.145875 12 1 0 0.708625 -2.383660 0.145511 13 6 0 2.041526 0.777123 -0.551545 14 1 0 2.119650 1.169665 -1.573815 15 1 0 2.903114 1.169786 -0.001387 16 6 0 2.041581 -0.776950 -0.551658 17 1 0 2.119739 -1.169334 -1.573986 18 1 0 2.903206 -1.169628 -0.001564 19 8 0 -1.734589 -1.148742 -0.285837 20 8 0 -1.734688 1.148699 -0.285786 21 6 0 -2.343251 -0.000044 0.290428 22 1 0 -2.200623 -0.000069 1.375530 23 1 0 -3.401254 -0.000069 0.016876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513429 0.000000 3 C 2.395840 2.582234 0.000000 4 C 1.335882 2.395835 1.513436 0.000000 5 H 1.086537 2.269770 3.437424 2.151298 0.000000 6 H 2.151305 3.437421 2.269769 1.086536 2.580719 7 C 2.492279 1.547930 2.529595 2.877891 3.334688 8 H 3.445008 2.176856 3.302234 3.880468 4.249493 9 C 2.877911 2.529619 1.547907 2.492293 3.888544 10 H 3.880474 3.302231 2.176845 3.445023 4.921458 11 H 3.333827 3.675004 1.093312 2.178493 4.299381 12 H 2.178493 1.093311 3.675003 3.333827 2.486288 13 C 2.872637 2.537119 1.556936 2.485156 3.878202 14 H 3.870147 3.289990 2.187290 3.442881 4.907262 15 H 3.284957 3.285275 2.179948 2.768710 4.148156 16 C 2.485155 1.556926 2.537135 2.872642 3.321121 17 H 3.442884 2.187292 3.290005 3.870154 4.247938 18 H 2.768725 2.179952 3.285294 3.284968 3.342145 19 O 2.986954 2.499797 3.490171 3.462793 3.511699 20 O 3.462901 3.490253 2.499822 2.987056 4.273400 21 C 3.266063 3.337848 3.337783 3.266036 3.794989 22 H 2.902746 3.442880 3.442781 2.902691 3.201993 23 H 4.334712 4.328834 4.328786 4.334695 4.782024 6 7 8 9 10 6 H 0.000000 7 C 3.888503 0.000000 8 H 4.921434 1.095450 0.000000 9 C 3.334676 1.550154 2.213956 0.000000 10 H 4.249493 2.213951 2.387879 1.095449 0.000000 11 H 2.486274 3.481738 4.197445 2.175420 2.496947 12 H 4.299385 2.175411 2.496914 3.481740 4.197418 13 C 3.321137 2.930966 3.332621 2.486258 2.719419 14 H 4.247945 3.310073 3.424276 2.707527 2.477935 15 H 3.342159 3.939017 4.395812 3.448093 3.706299 16 C 3.878221 2.486279 2.719458 2.930973 3.332597 17 H 4.907279 2.707566 2.477999 3.310082 3.424246 18 H 4.148193 3.448124 3.706344 3.939029 4.395788 19 O 4.273250 1.435848 2.036044 2.371298 3.103474 20 O 3.511764 2.371303 3.103443 1.435863 2.036030 21 C 3.794901 2.316018 3.110685 2.316003 3.110682 22 H 3.201853 2.883877 3.846257 2.883845 3.846230 23 H 4.781949 3.164798 3.735945 3.164797 3.735962 11 12 13 14 15 11 H 0.000000 12 H 4.767314 0.000000 13 C 2.200971 3.500437 0.000000 14 H 2.534251 4.192039 1.097829 0.000000 15 H 2.512261 4.179036 1.095077 1.756800 0.000000 16 C 3.500436 2.200984 1.554072 2.200047 2.198822 17 H 4.192043 2.534265 2.200045 2.338999 2.925445 18 H 4.179025 2.512308 2.198820 2.925444 2.339414 19 O 4.316587 2.771349 4.247186 4.678573 5.192761 20 O 2.771400 4.316637 3.803746 4.063911 4.646561 21 C 3.875068 3.875122 4.532016 4.976053 5.383122 22 H 3.956922 3.957041 4.723713 5.360193 5.414111 23 H 4.752782 4.752806 5.527294 5.863357 6.412017 16 17 18 19 20 16 C 0.000000 17 H 1.097830 0.000000 18 H 1.095079 1.756796 0.000000 19 O 3.803728 4.063938 4.646546 0.000000 20 O 4.247236 4.678604 5.192830 2.297440 0.000000 21 C 4.532046 4.976098 5.383168 1.421990 1.421964 22 H 4.723758 5.360256 5.414178 2.072867 2.072856 23 H 5.527317 5.863394 6.412054 2.046670 2.046635 21 22 23 21 C 0.000000 22 H 1.094435 0.000000 23 H 1.092796 1.813134 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 0.631248 -0.668023 1.479299 2 6 0 0.730709 -1.291117 0.103680 3 6 0 0.730630 1.291117 0.103819 4 6 0 0.631215 0.667859 1.479376 5 1 0 0.569024 -1.290488 2.367684 6 1 0 0.568910 1.290231 2.367819 7 6 0 -0.439051 -0.775047 -0.768915 8 1 0 -0.359474 -1.193869 -1.778006 9 6 0 -0.439072 0.775106 -0.768848 10 1 0 -0.359482 1.194010 -1.777904 11 1 0 0.709931 2.383655 0.139345 12 1 0 0.710014 -2.383659 0.139068 13 6 0 2.038876 0.777101 -0.565754 14 1 0 2.111081 1.169624 -1.588466 15 1 0 2.903639 1.169769 -0.020602 16 6 0 2.038920 -0.776971 -0.565838 17 1 0 2.111154 -1.169375 -1.588595 18 1 0 2.903715 -1.169645 -0.020737 19 8 0 -1.735649 -1.148733 -0.278146 20 8 0 -1.735732 1.148708 -0.278137 21 6 0 -2.340956 -0.000021 0.301613 22 1 0 -2.192046 -0.000027 1.385870 23 1 0 -3.400526 -0.000043 0.034193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391259 1.1590986 1.0567583 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1565324037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000008 -0.003049 0.000002 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293700 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0093 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 -0.000039099 -0.003881484 -0.001274042 2 6 0.000120807 -0.000414094 0.000879262 3 6 0.000132630 0.000416215 0.000886141 4 6 -0.000046081 0.003882938 -0.001279259 5 1 -0.000091260 0.001079429 0.000856606 6 1 -0.000088647 -0.001079976 0.000857888 7 6 -0.005339999 -0.002330540 0.001615710 8 1 0.001182962 0.000411674 -0.000779831 9 6 -0.005351263 0.002328718 0.001609761 10 1 0.001184838 -0.000410818 -0.000779123 11 1 0.000083450 0.000378889 -0.000026812 12 1 0.000086489 -0.000379351 -0.000025723 13 6 0.000734560 0.001046837 -0.000619054 14 1 -0.000554597 -0.000227681 0.000032358 15 1 -0.000689200 -0.000213927 0.000186301 16 6 0.000737862 -0.001045513 -0.000620246 17 1 -0.000555832 0.000227410 0.000032664 18 1 -0.000690430 0.000213866 0.000186517 19 8 0.003069732 0.005467519 0.001069318 20 8 0.003083664 -0.005461836 0.001065426 21 6 0.007249096 -0.000005548 -0.008431086 22 1 -0.002038844 -0.000000849 0.002530380 23 1 -0.002180839 -0.000001879 0.002026843 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431086 RMS 0.002242202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005049833 RMS 0.000915211 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3539D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08823 0.09280 0.09748 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23436 0.24217 Eigenvalues --- 0.25527 0.25745 0.27030 0.27415 0.28051 Eigenvalues --- 0.30102 0.31996 0.32904 0.32979 0.33021 Eigenvalues --- 0.33185 0.33195 0.33359 0.33381 0.33846 Eigenvalues --- 0.34375 0.34768 0.35896 0.36216 0.36248 Eigenvalues --- 0.38954 0.39035 0.51773 RFO step: Lambda=-5.06105899D-04 EMin= 3.65848101D-03 Quartic linear search produced a step of 0.17038. Iteration 1 RMS(Cart)= 0.00720164 RMS(Int)= 0.00008165 Iteration 2 RMS(Cart)= 0.00005025 RMS(Int)= 0.00006311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85997 -0.00047 -0.00030 -0.00167 -0.00200 2.85797 R2 2.52445 0.00256 -0.00176 0.00621 0.00438 2.52884 R3 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R4 2.92516 -0.00014 -0.00173 0.00077 -0.00094 2.92422 R5 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R6 2.94216 -0.00008 0.00079 -0.00104 -0.00025 2.94191 R7 2.85998 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R8 2.92512 -0.00014 -0.00172 0.00079 -0.00091 2.92421 R9 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R10 2.94218 -0.00008 0.00079 -0.00105 -0.00026 2.94192 R11 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R12 2.07010 0.00065 -0.00341 0.00444 0.00102 2.07112 R13 2.92937 0.00011 -0.00275 0.00524 0.00249 2.93185 R14 2.71336 -0.00504 -0.00265 -0.01308 -0.01574 2.69762 R15 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R16 2.71339 -0.00505 -0.00265 -0.01310 -0.01576 2.69763 R17 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R18 2.06940 -0.00053 -0.00302 0.00003 -0.00299 2.06641 R19 2.93677 0.00115 0.00242 0.00263 0.00505 2.94182 R20 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R21 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06641 R22 2.68717 -0.00399 -0.00579 -0.00938 -0.01512 2.67205 R23 2.68712 -0.00398 -0.00579 -0.00934 -0.01508 2.67204 R24 2.06818 0.00225 -0.00148 0.00869 0.00721 2.07539 R25 2.06508 0.00160 -0.00173 0.00661 0.00488 2.06996 A1 1.99519 -0.00003 -0.00101 0.00279 0.00179 1.99697 A2 2.10723 0.00143 0.00514 0.00589 0.01102 2.11826 A3 2.18076 -0.00140 -0.00413 -0.00867 -0.01281 2.16796 A4 1.90230 -0.00002 0.00016 -0.00149 -0.00131 1.90099 A5 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A6 1.88613 0.00029 0.00236 0.00011 0.00245 1.88858 A7 1.91463 0.00035 -0.00214 0.00410 0.00194 1.91657 A8 1.85716 -0.00084 0.00115 -0.00787 -0.00675 1.85041 A9 1.93887 0.00019 -0.00184 0.00174 -0.00010 1.93877 A10 1.90233 -0.00003 0.00016 -0.00151 -0.00133 1.90100 A11 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A12 1.88611 0.00029 0.00235 0.00012 0.00246 1.88857 A13 1.91467 0.00035 -0.00215 0.00408 0.00191 1.91658 A14 1.85715 -0.00084 0.00115 -0.00787 -0.00674 1.85040 A15 1.93884 0.00019 -0.00184 0.00176 -0.00008 1.93876 A16 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A17 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A18 2.10722 0.00143 0.00514 0.00589 0.01103 2.11825 A19 1.91444 -0.00037 -0.00700 0.00028 -0.00699 1.90744 A20 1.91068 0.00037 -0.00060 0.00246 0.00184 1.91253 A21 1.98555 0.00006 0.00621 -0.00597 0.00023 1.98578 A22 1.96316 -0.00019 -0.00528 -0.00186 -0.00738 1.95578 A23 1.85558 0.00078 0.00719 0.00752 0.01486 1.87044 A24 1.83405 -0.00065 0.00037 -0.00264 -0.00233 1.83173 A25 1.91068 0.00037 -0.00061 0.00247 0.00185 1.91253 A26 1.91445 -0.00037 -0.00701 0.00027 -0.00701 1.90744 A27 1.98559 0.00006 0.00620 -0.00598 0.00021 1.98580 A28 1.96315 -0.00019 -0.00528 -0.00185 -0.00737 1.95578 A29 1.83405 -0.00065 0.00038 -0.00266 -0.00233 1.83171 A30 1.85554 0.00078 0.00719 0.00754 0.01489 1.87043 A31 1.91543 -0.00019 -0.00181 -0.00205 -0.00386 1.91158 A32 1.90824 -0.00025 0.00029 -0.00365 -0.00336 1.90488 A33 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A34 1.85836 0.00031 0.00087 0.00499 0.00585 1.86420 A35 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A36 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A37 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A38 1.91545 -0.00019 -0.00181 -0.00205 -0.00387 1.91158 A39 1.90825 -0.00025 0.00029 -0.00367 -0.00337 1.90489 A40 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A41 1.93754 -0.00001 0.00222 -0.00105 0.00116 1.93870 A42 1.85835 0.00031 0.00087 0.00499 0.00585 1.86420 A43 1.88968 0.00052 -0.00178 0.00362 0.00189 1.89157 A44 1.88968 0.00053 -0.00179 0.00363 0.00190 1.89157 A45 1.88093 0.00033 0.00445 -0.00021 0.00416 1.88509 A46 1.92410 0.00046 0.00150 0.00392 0.00533 1.92943 A47 1.88909 0.00062 0.00281 0.00622 0.00884 1.89793 A48 1.92411 0.00046 0.00149 0.00394 0.00534 1.92945 A49 1.88907 0.00063 0.00280 0.00625 0.00887 1.89794 A50 1.95450 -0.00240 -0.01203 -0.01940 -0.03141 1.92309 D1 -0.99748 0.00044 -0.00139 0.00406 0.00267 -0.99480 D2 -3.12368 0.00003 0.00090 -0.00189 -0.00097 -3.12464 D3 1.01394 -0.00041 0.00128 -0.00594 -0.00466 1.00928 D4 2.14624 0.00042 -0.00102 0.00288 0.00186 2.14810 D5 0.02004 0.00000 0.00127 -0.00307 -0.00178 0.01826 D6 -2.12553 -0.00043 0.00165 -0.00712 -0.00548 -2.13100 D7 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00002 D8 -3.13942 -0.00003 0.00040 -0.00121 -0.00082 -3.14025 D9 3.13938 0.00003 -0.00037 0.00121 0.00085 3.14022 D10 -0.00006 0.00000 0.00001 0.00005 0.00005 0.00000 D11 3.10956 -0.00044 -0.01068 -0.00467 -0.01522 3.09434 D12 0.94765 -0.00020 0.00157 -0.00417 -0.00261 0.94504 D13 -1.09808 0.00033 -0.00227 0.00121 -0.00107 -1.09915 D14 -1.01931 -0.00024 -0.01138 0.00040 -0.01088 -1.03019 D15 3.10196 0.00000 0.00087 0.00090 0.00174 3.10370 D16 1.05623 0.00053 -0.00297 0.00628 0.00328 1.05951 D17 1.07953 -0.00031 -0.01410 0.00011 -0.01389 1.06564 D18 -1.08238 -0.00008 -0.00185 0.00061 -0.00127 -1.08365 D19 -3.12811 0.00046 -0.00569 0.00599 0.00026 -3.12785 D20 -0.96068 0.00027 -0.00087 0.00556 0.00468 -0.95600 D21 -3.08768 0.00032 0.00108 0.00669 0.00773 -3.07994 D22 1.16321 0.00020 0.00089 0.00395 0.00481 1.16802 D23 1.08016 -0.00006 0.00103 -0.00017 0.00090 1.08106 D24 -1.04684 0.00000 0.00298 0.00096 0.00395 -1.04289 D25 -3.07913 -0.00012 0.00279 -0.00178 0.00103 -3.07810 D26 -3.11991 -0.00004 -0.00189 0.00095 -0.00091 -3.12082 D27 1.03627 0.00001 0.00006 0.00208 0.00214 1.03842 D28 -0.99602 -0.00010 -0.00013 -0.00066 -0.00078 -0.99680 D29 0.99746 -0.00044 0.00137 -0.00401 -0.00264 0.99482 D30 -2.14618 -0.00042 0.00100 -0.00292 -0.00191 -2.14809 D31 3.12373 -0.00003 -0.00093 0.00191 0.00096 3.12468 D32 -0.01992 -0.00001 -0.00129 0.00300 0.00169 -0.01823 D33 -1.01395 0.00041 -0.00130 0.00600 0.00469 -1.00926 D34 2.12559 0.00043 -0.00166 0.00709 0.00543 2.13102 D35 -0.94760 0.00020 -0.00157 0.00416 0.00260 -0.94500 D36 -3.10951 0.00044 0.01069 0.00464 0.01521 -3.09430 D37 1.09814 -0.00033 0.00227 -0.00124 0.00105 1.09919 D38 -3.10194 0.00000 -0.00087 -0.00088 -0.00173 -3.10367 D39 1.01934 0.00024 0.01139 -0.00040 0.01087 1.03021 D40 -1.05620 -0.00053 0.00298 -0.00629 -0.00328 -1.05948 D41 1.08242 0.00008 0.00185 -0.00061 0.00127 1.08369 D42 -1.07949 0.00031 0.01410 -0.00013 0.01387 -1.06561 D43 3.12816 -0.00046 0.00569 -0.00601 -0.00028 3.12788 D44 3.08768 -0.00032 -0.00107 -0.00667 -0.00772 3.07997 D45 -1.16321 -0.00020 -0.00088 -0.00393 -0.00479 -1.16800 D46 0.96068 -0.00027 0.00087 -0.00554 -0.00466 0.95602 D47 1.04682 0.00000 -0.00298 -0.00092 -0.00392 1.04290 D48 3.07911 0.00012 -0.00279 0.00182 -0.00099 3.07812 D49 -1.08018 0.00006 -0.00103 0.00021 -0.00086 -1.08105 D50 -1.03631 -0.00001 -0.00005 -0.00203 -0.00209 -1.03841 D51 0.99598 0.00010 0.00013 0.00071 0.00083 0.99681 D52 3.11987 0.00004 0.00189 -0.00090 0.00096 3.12083 D53 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D54 2.13300 -0.00034 -0.01349 0.00085 -0.01257 2.12043 D55 -2.13889 0.00012 -0.00725 0.00736 0.00012 -2.13877 D56 -2.13306 0.00034 0.01349 -0.00086 0.01256 -2.12050 D57 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D58 2.01126 0.00045 0.00623 0.00651 0.01269 2.02395 D59 2.13878 -0.00012 0.00727 -0.00734 -0.00010 2.13869 D60 -2.01136 -0.00045 -0.00623 -0.00648 -0.01267 -2.02403 D61 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00005 D62 1.84441 0.00018 0.00530 -0.00001 0.00530 1.84972 D63 -2.32992 0.00029 0.00492 0.00192 0.00698 -2.32294 D64 -0.24528 0.00013 0.00243 0.00207 0.00445 -0.24084 D65 -1.84430 -0.00018 -0.00531 -0.00002 -0.00534 -1.84964 D66 0.24541 -0.00013 -0.00244 -0.00210 -0.00449 0.24092 D67 2.33002 -0.00029 -0.00492 -0.00193 -0.00700 2.32302 D68 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D69 2.11433 -0.00015 -0.00327 -0.00146 -0.00473 2.10961 D70 -2.10611 0.00021 -0.00057 0.00315 0.00259 -2.10352 D71 -2.11433 0.00015 0.00327 0.00142 0.00469 -2.10964 D72 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D73 2.06274 0.00036 0.00269 0.00459 0.00729 2.07004 D74 2.10610 -0.00021 0.00058 -0.00318 -0.00262 2.10348 D75 -2.06275 -0.00036 -0.00269 -0.00462 -0.00733 -2.07008 D76 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D77 0.40920 -0.00005 -0.00290 -0.00335 -0.00624 0.40296 D78 -1.69150 -0.00108 -0.00815 -0.01033 -0.01854 -1.71005 D79 2.44853 0.00119 0.00397 0.00717 0.01125 2.45978 D80 -0.40924 0.00005 0.00291 0.00336 0.00625 -0.40299 D81 1.69144 0.00108 0.00816 0.01033 0.01855 1.71000 D82 -2.44859 -0.00119 -0.00397 -0.00713 -0.01122 -2.45981 Item Value Threshold Converged? Maximum Force 0.005050 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029331 0.001800 NO RMS Displacement 0.007215 0.001200 NO Predicted change in Energy=-3.565295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622099 -0.669196 1.486584 2 6 0 0.729233 -1.294298 0.113618 3 6 0 0.729153 1.294310 0.113803 4 6 0 0.622046 0.669006 1.486679 5 1 0 0.553406 -1.280605 2.382977 6 1 0 0.553300 1.280285 2.383156 7 6 0 -0.433554 -0.775698 -0.765884 8 1 0 -0.334242 -1.187227 -1.776813 9 6 0 -0.433582 0.775772 -0.765795 10 1 0 -0.334253 1.187428 -1.776669 11 1 0 0.709344 2.386733 0.147787 12 1 0 0.709471 -2.386727 0.147445 13 6 0 2.036917 0.778460 -0.554981 14 1 0 2.104653 1.169613 -1.577888 15 1 0 2.898444 1.171726 -0.008315 16 6 0 2.036957 -0.778284 -0.555106 17 1 0 2.104694 -1.169270 -1.578076 18 1 0 2.898515 -1.171591 -0.008519 19 8 0 -1.726611 -1.144020 -0.286145 20 8 0 -1.726684 1.143974 -0.286072 21 6 0 -2.334330 -0.000055 0.280769 22 1 0 -2.213071 -0.000101 1.372304 23 1 0 -3.397876 -0.000085 0.018629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512370 0.000000 3 C 2.398197 2.588608 0.000000 4 C 1.338202 2.398196 1.512371 0.000000 5 H 1.087226 2.276201 3.436601 2.146868 0.000000 6 H 2.146870 3.436602 2.276200 1.087226 2.560890 7 C 2.489850 1.547431 2.531930 2.876716 3.338315 8 H 3.439869 2.171674 3.295946 3.874333 4.254466 9 C 2.876735 2.531935 1.547425 2.489856 3.888135 10 H 3.874336 3.295929 2.171667 3.439870 4.917497 11 H 3.337468 3.681243 1.093131 2.179642 4.297646 12 H 2.179642 1.093132 3.681244 3.337468 2.499093 13 C 2.874962 2.540352 1.556798 2.486406 3.882287 14 H 3.869131 3.289959 2.183888 3.440974 4.909011 15 H 3.287167 3.286582 2.176181 2.769427 4.151073 16 C 2.486407 1.556793 2.540361 2.874979 3.329501 17 H 3.440974 2.183886 3.289954 3.869138 4.255447 18 H 2.769441 2.176180 3.286604 3.287207 3.351220 19 O 2.980681 2.492701 3.483703 3.456320 3.513024 20 O 3.456397 3.483741 2.492716 2.980733 4.266288 21 C 3.262240 3.329928 3.329893 3.262211 3.794484 22 H 2.915293 3.452012 3.451957 2.915248 3.211627 23 H 4.331605 4.326319 4.326302 4.331584 4.779383 6 7 8 9 10 6 H 0.000000 7 C 3.888110 0.000000 8 H 4.917487 1.095991 0.000000 9 C 3.338317 1.551470 2.210292 0.000000 10 H 4.254470 2.210296 2.374655 1.095989 0.000000 11 H 2.499090 3.484535 4.191222 2.176260 2.496189 12 H 4.297647 2.176256 2.496178 3.484534 4.191200 13 C 3.329504 2.926280 3.313487 2.479479 2.698560 14 H 4.255445 3.299406 3.397421 2.693926 2.447058 15 H 3.351212 3.933012 4.375214 3.439906 3.684787 16 C 3.882309 2.479487 2.698589 2.926267 3.313439 17 H 4.909023 2.693930 2.447085 3.299369 3.397341 18 H 4.151125 3.439915 3.684809 3.933009 4.375170 19 O 4.266194 1.427518 2.040257 2.363808 3.097736 20 O 3.513074 2.363799 3.097693 1.427522 2.040252 21 C 3.794432 2.304355 3.105378 2.304355 3.105394 22 H 3.211545 2.887919 3.854374 2.887911 3.854375 23 H 4.779344 3.162949 3.744165 3.162960 3.744204 11 12 13 14 15 11 H 0.000000 12 H 4.773461 0.000000 13 C 2.200654 3.503417 0.000000 14 H 2.531052 4.191761 1.097236 0.000000 15 H 2.508540 4.180724 1.093494 1.758883 0.000000 16 C 3.503419 2.200656 1.556744 2.201129 2.200836 17 H 4.191750 2.531062 2.201130 2.338883 2.928217 18 H 4.180739 2.508545 2.200834 2.928203 2.343317 19 O 4.311425 2.768901 4.234660 4.658334 5.179865 20 O 2.768919 4.311454 3.790858 4.043338 4.633544 21 C 3.870193 3.870233 4.518005 4.952505 5.370156 22 H 3.966980 3.967053 4.731066 5.358601 5.422811 23 H 4.752141 4.752153 5.520158 5.847640 6.404492 16 17 18 19 20 16 C 0.000000 17 H 1.097237 0.000000 18 H 1.093494 1.758882 0.000000 19 O 3.790850 4.043343 4.633532 0.000000 20 O 4.234672 4.658308 5.179898 2.287994 0.000000 21 C 4.518017 4.952505 5.370182 1.413991 1.413983 22 H 4.731090 5.358619 5.422857 2.072594 2.072605 23 H 5.520161 5.847627 6.404507 2.048073 2.048072 21 22 23 21 C 0.000000 22 H 1.098249 0.000000 23 H 1.095375 1.798943 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 0.629853 -0.669152 1.480669 2 6 0 0.728929 -1.294305 0.107121 3 6 0 0.728893 1.294303 0.107213 4 6 0 0.629823 0.669050 1.480716 5 1 0 0.566405 -1.280528 2.377471 6 1 0 0.566342 1.280362 2.377559 7 6 0 -0.438984 -0.775717 -0.765570 8 1 0 -0.345605 -1.187284 -1.777048 9 6 0 -0.438985 0.775753 -0.765536 10 1 0 -0.345577 1.187370 -1.776990 11 1 0 0.709301 2.386728 0.141274 12 1 0 0.709347 -2.386733 0.141103 13 6 0 2.032707 0.778407 -0.569205 14 1 0 2.094453 1.169522 -1.592505 15 1 0 2.897429 1.171678 -0.027611 16 6 0 2.032720 -0.778337 -0.569274 17 1 0 2.094454 -1.169361 -1.592610 18 1 0 2.897460 -1.171639 -0.027732 19 8 0 -1.729213 -1.144001 -0.278247 20 8 0 -1.729248 1.143994 -0.278257 21 6 0 -2.333581 -0.000005 0.292177 22 1 0 -2.205926 -0.000014 1.382982 23 1 0 -3.398645 -0.000027 0.036275 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388037 1.1641817 1.0614332 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1292328078 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000115 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670399 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 0.000153446 -0.001025270 -0.000226722 2 6 0.000286845 0.000620035 0.000756011 3 6 0.000289754 -0.000620818 0.000756715 4 6 0.000154423 0.001025764 -0.000227052 5 1 -0.000027087 0.000409054 -0.000180617 6 1 -0.000026466 -0.000409377 -0.000180612 7 6 -0.001290793 -0.001194233 0.000412942 8 1 -0.000099222 -0.000152026 -0.000569679 9 6 -0.001296724 0.001192091 0.000413900 10 1 -0.000099288 0.000151910 -0.000570201 11 1 -0.000009016 0.000482796 0.000035264 12 1 -0.000008005 -0.000482519 0.000035501 13 6 -0.000023196 -0.000311191 -0.000028463 14 1 0.000016975 -0.000056891 -0.000164467 15 1 0.000458168 -0.000082826 0.000174452 16 6 -0.000022206 0.000312221 -0.000028335 17 1 0.000016757 0.000057001 -0.000164477 18 1 0.000458174 0.000082631 0.000174499 19 8 0.001061658 0.000988349 -0.000143873 20 8 0.001063693 -0.000985321 -0.000143052 21 6 -0.000244393 -0.000003471 -0.000771330 22 1 -0.000110625 0.000001314 0.000758525 23 1 -0.000702870 0.000000778 -0.000118927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296724 RMS 0.000527599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836649 RMS 0.000254436 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5780D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08821 0.09077 0.09864 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14944 0.16000 Eigenvalues --- 0.16847 0.18518 0.20504 0.23417 0.24225 Eigenvalues --- 0.25537 0.25597 0.27290 0.27647 0.28066 Eigenvalues --- 0.30088 0.32570 0.32904 0.33021 0.33094 Eigenvalues --- 0.33183 0.33195 0.33358 0.33381 0.33845 Eigenvalues --- 0.34075 0.35488 0.35889 0.36216 0.36473 Eigenvalues --- 0.37852 0.39046 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20917982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07367 -0.07367 Iteration 1 RMS(Cart)= 0.00575931 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.52884 0.00034 0.00032 0.00049 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92422 0.00084 -0.00007 0.00326 0.00319 2.92741 R5 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R6 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94356 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R13 2.93185 0.00063 0.00018 0.00271 0.00289 2.93474 R14 2.69762 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R15 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R16 2.69763 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R20 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R22 2.67205 -0.00006 -0.00111 -0.00044 -0.00155 2.67050 R23 2.67204 -0.00006 -0.00111 -0.00044 -0.00155 2.67049 R24 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R25 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11826 0.00021 0.00081 0.00181 0.00262 2.12087 A3 2.16796 -0.00028 -0.00094 -0.00190 -0.00285 2.16511 A4 1.90099 0.00010 -0.00010 0.00042 0.00032 1.90131 A5 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A6 1.88858 -0.00017 0.00018 -0.00057 -0.00039 1.88819 A7 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A8 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85106 A9 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A10 1.90100 0.00010 -0.00010 0.00042 0.00032 1.90132 A11 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A12 1.88857 -0.00017 0.00018 -0.00057 -0.00039 1.88818 A13 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A14 1.85040 0.00011 -0.00050 0.00115 0.00066 1.85106 A15 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A16 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A17 2.16796 -0.00028 -0.00094 -0.00190 -0.00285 2.16511 A18 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A19 1.90744 0.00001 -0.00052 0.00030 -0.00022 1.90722 A20 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A21 1.98578 0.00044 0.00002 0.00320 0.00322 1.98900 A22 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A23 1.87044 -0.00010 0.00109 -0.00093 0.00017 1.87061 A24 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83074 A25 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A26 1.90744 0.00001 -0.00052 0.00030 -0.00023 1.90721 A27 1.98580 0.00044 0.00002 0.00319 0.00321 1.98901 A28 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A29 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A30 1.87043 -0.00010 0.00110 -0.00093 0.00017 1.87060 A31 1.91158 0.00001 -0.00028 0.00045 0.00016 1.91174 A32 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A33 1.90859 0.00005 0.00009 -0.00004 0.00006 1.90865 A34 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A35 1.93522 -0.00003 -0.00009 -0.00094 -0.00103 1.93419 A36 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A37 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A38 1.91158 0.00001 -0.00029 0.00044 0.00016 1.91174 A39 1.90489 0.00016 -0.00025 0.00208 0.00183 1.90672 A40 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A41 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A42 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A43 1.89157 0.00062 0.00014 0.00440 0.00451 1.89608 A44 1.89157 0.00062 0.00014 0.00440 0.00450 1.89608 A45 1.88509 -0.00062 0.00031 -0.00113 -0.00085 1.88424 A46 1.92943 0.00011 0.00039 0.00009 0.00049 1.92992 A47 1.89793 0.00027 0.00065 0.00134 0.00199 1.89992 A48 1.92945 0.00011 0.00039 0.00007 0.00047 1.92992 A49 1.89794 0.00027 0.00065 0.00133 0.00198 1.89992 A50 1.92309 -0.00013 -0.00231 -0.00164 -0.00395 1.91915 D1 -0.99480 -0.00008 0.00020 -0.00089 -0.00069 -0.99549 D2 -3.12464 -0.00003 -0.00007 -0.00052 -0.00058 -3.12523 D3 1.00928 0.00001 -0.00034 0.00039 0.00004 1.00932 D4 2.14810 -0.00007 0.00014 -0.00220 -0.00207 2.14603 D5 0.01826 -0.00002 -0.00013 -0.00184 -0.00197 0.01629 D6 -2.13100 0.00002 -0.00040 -0.00093 -0.00134 -2.13234 D7 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 D8 -3.14025 0.00001 -0.00006 -0.00136 -0.00142 3.14152 D9 3.14022 -0.00001 0.00006 0.00139 0.00145 -3.14151 D10 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D11 3.09434 -0.00006 -0.00112 -0.00122 -0.00234 3.09200 D12 0.94504 -0.00005 -0.00019 0.00024 0.00004 0.94508 D13 -1.09915 0.00010 -0.00008 -0.00010 -0.00017 -1.09932 D14 -1.03019 -0.00005 -0.00080 -0.00161 -0.00241 -1.03260 D15 3.10370 -0.00004 0.00013 -0.00015 -0.00003 3.10367 D16 1.05951 0.00012 0.00024 -0.00049 -0.00025 1.05926 D17 1.06564 0.00003 -0.00102 -0.00136 -0.00239 1.06326 D18 -1.08365 0.00004 -0.00009 0.00010 0.00000 -1.08365 D19 -3.12785 0.00020 0.00002 -0.00024 -0.00022 -3.12806 D20 -0.95600 0.00001 0.00035 -0.00029 0.00006 -0.95594 D21 -3.07994 0.00001 0.00057 0.00062 0.00119 -3.07875 D22 1.16802 -0.00012 0.00035 -0.00140 -0.00105 1.16697 D23 1.08106 0.00010 0.00007 0.00051 0.00058 1.08164 D24 -1.04289 0.00010 0.00029 0.00142 0.00171 -1.04117 D25 -3.07810 -0.00004 0.00008 -0.00061 -0.00053 -3.07864 D26 -3.12082 0.00008 -0.00007 0.00069 0.00063 -3.12019 D27 1.03842 0.00008 0.00016 0.00160 0.00176 1.04018 D28 -0.99680 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D29 0.99482 0.00008 -0.00019 0.00085 0.00065 0.99548 D30 -2.14809 0.00007 -0.00014 0.00219 0.00205 -2.14604 D31 3.12468 0.00003 0.00007 0.00047 0.00054 3.12522 D32 -0.01823 0.00002 0.00012 0.00181 0.00194 -0.01629 D33 -1.00926 -0.00001 0.00035 -0.00042 -0.00008 -1.00934 D34 2.13102 -0.00002 0.00040 0.00092 0.00132 2.13234 D35 -0.94500 0.00005 0.00019 -0.00026 -0.00006 -0.94506 D36 -3.09430 0.00006 0.00112 0.00121 0.00233 -3.09197 D37 1.09919 -0.00010 0.00008 0.00010 0.00017 1.09936 D38 -3.10367 0.00004 -0.00013 0.00014 0.00001 -3.10365 D39 1.03021 0.00005 0.00080 0.00161 0.00241 1.03262 D40 -1.05948 -0.00012 -0.00024 0.00049 0.00024 -1.05924 D41 1.08369 -0.00004 0.00009 -0.00011 -0.00002 1.08367 D42 -1.06561 -0.00003 0.00102 0.00135 0.00237 -1.06324 D43 3.12788 -0.00019 -0.00002 0.00024 0.00021 3.12809 D44 3.07997 -0.00001 -0.00057 -0.00063 -0.00120 3.07877 D45 -1.16800 0.00012 -0.00035 0.00140 0.00105 -1.16695 D46 0.95602 -0.00001 -0.00034 0.00028 -0.00007 0.95595 D47 1.04290 -0.00010 -0.00029 -0.00143 -0.00171 1.04119 D48 3.07812 0.00004 -0.00007 0.00060 0.00053 3.07865 D49 -1.08105 -0.00010 -0.00006 -0.00052 -0.00059 -1.08163 D50 -1.03841 -0.00008 -0.00015 -0.00160 -0.00176 -1.04016 D51 0.99681 0.00006 0.00006 0.00043 0.00049 0.99730 D52 3.12083 -0.00008 0.00007 -0.00070 -0.00063 3.12020 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D54 2.12043 -0.00005 -0.00093 -0.00083 -0.00175 2.11868 D55 -2.13877 -0.00028 0.00001 -0.00280 -0.00279 -2.14156 D56 -2.12050 0.00005 0.00093 0.00085 0.00178 -2.11872 D57 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D58 2.02395 -0.00023 0.00093 -0.00196 -0.00103 2.02292 D59 2.13869 0.00028 -0.00001 0.00283 0.00283 2.14152 D60 -2.02403 0.00023 -0.00093 0.00199 0.00106 -2.02297 D61 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D62 1.84972 -0.00005 0.00039 0.00745 0.00785 1.85757 D63 -2.32294 0.00017 0.00051 0.00918 0.00970 -2.31324 D64 -0.24084 0.00007 0.00033 0.00737 0.00771 -0.23313 D65 -1.84964 0.00005 -0.00039 -0.00749 -0.00789 -1.85752 D66 0.24092 -0.00007 -0.00033 -0.00740 -0.00774 0.23318 D67 2.32302 -0.00017 -0.00052 -0.00920 -0.00973 2.31329 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 2.10961 0.00002 -0.00035 -0.00006 -0.00041 2.10920 D70 -2.10352 -0.00009 0.00019 -0.00132 -0.00112 -2.10464 D71 -2.10964 -0.00002 0.00035 0.00008 0.00042 -2.10922 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.07004 -0.00011 0.00054 -0.00125 -0.00071 2.06933 D74 2.10348 0.00009 -0.00019 0.00133 0.00114 2.10462 D75 -2.07008 0.00011 -0.00054 0.00126 0.00072 -2.06935 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 0.40296 -0.00028 -0.00046 -0.01306 -0.01351 0.38944 D78 -1.71005 -0.00009 -0.00137 -0.01248 -0.01384 -1.72389 D79 2.45978 -0.00016 0.00083 -0.01137 -0.01054 2.44924 D80 -0.40299 0.00028 0.00046 0.01307 0.01353 -0.38946 D81 1.71000 0.00009 0.00137 0.01250 0.01387 1.72386 D82 -2.45981 0.00016 -0.00083 0.01138 0.01055 -2.44926 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045443 0.001800 NO RMS Displacement 0.005759 0.001200 NO Predicted change in Energy=-3.085500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628290 -0.669409 1.487945 2 6 0 0.731692 -1.294424 0.115726 3 6 0 0.731620 1.294436 0.115908 4 6 0 0.628257 0.669222 1.488039 5 1 0 0.560586 -1.278009 2.385789 6 1 0 0.560524 1.277692 2.385969 7 6 0 -0.435086 -0.776463 -0.761838 8 1 0 -0.336592 -1.186925 -1.774239 9 6 0 -0.435121 0.776535 -0.761739 10 1 0 -0.336625 1.187133 -1.774084 11 1 0 0.712420 2.387506 0.150397 12 1 0 0.712550 -2.387499 0.150063 13 6 0 2.038498 0.778213 -0.556325 14 1 0 2.103424 1.168352 -1.579941 15 1 0 2.902938 1.169750 -0.012042 16 6 0 2.038537 -0.778034 -0.556440 17 1 0 2.103471 -1.168016 -1.580116 18 1 0 2.903006 -1.169608 -0.012228 19 8 0 -1.726997 -1.143003 -0.282677 20 8 0 -1.727064 1.142956 -0.282570 21 6 0 -2.342617 -0.000064 0.275668 22 1 0 -2.237118 -0.000115 1.370280 23 1 0 -3.404567 -0.000078 0.001944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511397 0.000000 3 C 2.397884 2.588860 0.000000 4 C 1.338631 2.397884 1.511397 0.000000 5 H 1.086785 2.276562 3.434979 2.145284 0.000000 6 H 2.145284 3.434980 2.276561 1.086785 2.555701 7 C 2.490733 1.549120 2.533824 2.877960 3.339231 8 H 3.441027 2.173650 3.297103 3.875394 4.256648 9 C 2.877964 2.533824 1.549120 2.490742 3.888382 10 H 3.875389 3.297090 2.173645 3.441029 4.917972 11 H 3.337789 3.682143 1.093782 2.179189 4.296047 12 H 2.179188 1.093782 3.682143 3.337788 2.500506 13 C 2.874601 2.540711 1.557663 2.485977 3.881791 14 H 3.868502 3.289710 2.184868 3.440603 4.908364 15 H 3.287322 3.286759 2.178656 2.770369 4.150630 16 C 2.485982 1.557661 2.540712 2.874602 3.330319 17 H 3.440605 2.184865 3.289702 3.868498 4.256876 18 H 2.770387 2.178658 3.286769 3.287336 3.353977 19 O 2.984422 2.495357 3.484936 3.459309 3.517382 20 O 3.459347 3.484959 2.495367 2.984463 4.267851 21 C 3.277793 3.339510 3.339489 3.277787 3.809769 22 H 2.944888 3.473180 3.473142 2.944870 3.239046 23 H 4.349729 4.335541 4.335528 4.349726 4.799819 6 7 8 9 10 6 H 0.000000 7 C 3.888378 0.000000 8 H 4.917976 1.096876 0.000000 9 C 3.339242 1.552997 2.211343 0.000000 10 H 4.256656 2.211345 2.374058 1.096875 0.000000 11 H 2.500508 3.487068 4.192995 2.178089 2.499004 12 H 4.296047 2.178088 2.499003 3.487067 4.192982 13 C 3.330312 2.928800 3.314534 2.482134 2.700253 14 H 4.256869 3.300853 3.396875 2.695772 2.447833 15 H 3.353955 3.936032 4.376507 3.443734 3.687800 16 C 3.881792 2.482137 2.700272 2.928791 3.314504 17 H 4.908361 2.695768 2.447846 3.300828 3.396825 18 H 4.150644 3.443739 3.687815 3.936029 4.376480 19 O 4.267809 1.425826 2.039586 2.362851 3.096281 20 O 3.517430 2.362852 3.096261 1.425827 2.039579 21 C 3.809758 2.306055 3.104013 2.306049 3.104017 22 H 3.239015 2.897579 3.861155 2.897565 3.861147 23 H 4.799815 3.162902 3.738436 3.162902 3.738450 11 12 13 14 15 11 H 0.000000 12 H 4.775004 0.000000 13 C 2.201763 3.504119 0.000000 14 H 2.532844 4.191839 1.097367 0.000000 15 H 2.511511 4.180681 1.093985 1.759981 0.000000 16 C 3.504118 2.201764 1.556247 2.200041 2.199413 17 H 4.191829 2.532848 2.200040 2.336367 2.926286 18 H 4.180690 2.511511 2.199414 2.926279 2.339358 19 O 4.313096 2.772621 4.236142 4.658044 5.182506 20 O 2.772625 4.313119 3.793077 4.044311 4.637976 21 C 3.879360 3.879391 4.526820 4.957395 5.382109 22 H 3.986053 3.986111 4.753787 5.376748 5.449732 23 H 4.761531 4.761552 5.526695 5.848551 6.415085 16 17 18 19 20 16 C 0.000000 17 H 1.097367 0.000000 18 H 1.093985 1.759980 0.000000 19 O 3.793072 4.044312 4.637971 0.000000 20 O 4.236149 4.658027 5.182526 2.285959 0.000000 21 C 4.526827 4.957393 5.382126 1.413169 1.413164 22 H 4.753803 5.376760 5.449763 2.073327 2.073326 23 H 5.526698 5.848545 6.415097 2.049763 2.049754 21 22 23 21 C 0.000000 22 H 1.099684 0.000000 23 H 1.096660 1.798689 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 0.636763 -0.669346 1.480448 2 6 0 0.730987 -1.294431 0.107600 3 6 0 0.730968 1.294428 0.107654 4 6 0 0.636758 0.669285 1.480476 5 1 0 0.575044 -1.277900 2.378755 6 1 0 0.575034 1.277801 2.378808 7 6 0 -0.441616 -0.776491 -0.762178 8 1 0 -0.349893 -1.187006 -1.775194 9 6 0 -0.441619 0.776507 -0.762157 10 1 0 -0.349877 1.187052 -1.775157 11 1 0 0.712020 2.387500 0.142216 12 1 0 0.712053 -2.387505 0.142119 13 6 0 2.033317 0.778145 -0.573265 14 1 0 2.091414 1.168231 -1.597312 15 1 0 2.901381 1.169691 -0.034787 16 6 0 2.033324 -0.778102 -0.573303 17 1 0 2.091413 -1.168136 -1.597370 18 1 0 2.901400 -1.169667 -0.034856 19 8 0 -1.730305 -1.142980 -0.274383 20 8 0 -1.730325 1.142978 -0.274389 21 6 0 -2.342160 -0.000001 0.288005 22 1 0 -2.229354 0.000001 1.381887 23 1 0 -3.405914 -0.000008 0.021378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401087 1.1612081 1.0588895 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121929052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000674 0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700973 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 -0.000129165 -0.000141803 -0.000073622 2 6 0.000092862 -0.000003191 0.000341115 3 6 0.000094152 0.000002991 0.000340837 4 6 -0.000130880 0.000141933 -0.000073579 5 1 0.000002932 0.000024482 -0.000076230 6 1 0.000002774 -0.000024549 -0.000076297 7 6 -0.000248642 -0.000266392 -0.000242223 8 1 -0.000014469 -0.000034266 -0.000067115 9 6 -0.000249387 0.000267217 -0.000242521 10 1 -0.000014177 0.000034118 -0.000067544 11 1 0.000004818 0.000090561 -0.000029098 12 1 0.000004997 -0.000090481 -0.000029214 13 6 -0.000250187 -0.000135335 -0.000057467 14 1 0.000037990 0.000046748 -0.000024026 15 1 0.000018688 0.000070357 0.000044199 16 6 -0.000250213 0.000135663 -0.000057905 17 1 0.000038035 -0.000046896 -0.000024049 18 1 0.000018515 -0.000070393 0.000044373 19 8 0.000522698 -0.000192722 0.000159457 20 8 0.000525294 0.000193899 0.000159129 21 6 -0.000247326 -0.000001508 0.000264056 22 1 0.000110408 -0.000000099 0.000057032 23 1 0.000060282 -0.000000335 -0.000269307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525294 RMS 0.000163755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385898 RMS 0.000088016 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2536D-01 Trust test= 9.91D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06856 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08224 Eigenvalues --- 0.08376 0.08839 0.09667 0.10131 0.10207 Eigenvalues --- 0.11744 0.12147 0.12400 0.15074 0.16000 Eigenvalues --- 0.16865 0.18519 0.21741 0.23584 0.24234 Eigenvalues --- 0.25351 0.25538 0.27285 0.28067 0.28762 Eigenvalues --- 0.29825 0.32494 0.32904 0.33021 0.33090 Eigenvalues --- 0.33193 0.33195 0.33348 0.33381 0.33761 Eigenvalues --- 0.33929 0.34902 0.35909 0.36216 0.36246 Eigenvalues --- 0.37225 0.39073 0.51354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98657947D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98522 0.03420 -0.01941 Iteration 1 RMS(Cart)= 0.00125925 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R6 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R10 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R13 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R14 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R15 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R16 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00015 2.67065 R24 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R25 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A4 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A7 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A8 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A9 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A10 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88818 0.00005 0.00005 0.00070 0.00076 1.88894 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A15 1.93856 0.00003 0.00000 -0.00002 -0.00001 1.93855 A16 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A17 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16468 A18 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A19 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A20 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A21 1.98900 -0.00023 -0.00004 -0.00204 -0.00208 1.98692 A22 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A23 1.87061 0.00008 0.00029 0.00065 0.00093 1.87154 A24 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A25 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A26 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A27 1.98901 -0.00023 -0.00004 -0.00204 -0.00208 1.98693 A28 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A29 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A30 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A31 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A32 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91189 A39 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A40 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A41 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89608 -0.00012 -0.00003 0.00093 0.00089 1.89698 A44 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A47 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A48 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A49 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A50 1.91915 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D2 -3.12523 -0.00002 -0.00001 -0.00026 -0.00027 -3.12550 D3 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D4 2.14603 0.00000 0.00007 -0.00078 -0.00071 2.14532 D5 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D6 -2.13234 -0.00006 -0.00009 -0.00091 -0.00100 -2.13334 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14152 0.00004 0.00001 0.00001 0.00002 3.14154 D9 -3.14151 -0.00004 -0.00001 -0.00002 -0.00003 -3.14154 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09200 0.00004 -0.00026 0.00169 0.00143 3.09343 D12 0.94508 0.00001 -0.00005 0.00048 0.00042 0.94551 D13 -1.09932 0.00005 -0.00002 0.00183 0.00181 -1.09751 D14 -1.03260 0.00003 -0.00018 0.00142 0.00125 -1.03136 D15 3.10367 0.00000 0.00003 0.00021 0.00024 3.10391 D16 1.05926 0.00004 0.00007 0.00156 0.00163 1.06089 D17 1.06326 0.00004 -0.00023 0.00131 0.00108 1.06433 D18 -1.08365 0.00001 -0.00002 0.00010 0.00007 -1.08358 D19 -3.12806 0.00005 0.00001 0.00145 0.00146 -3.12660 D20 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95500 D21 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07832 D22 1.16697 0.00008 0.00011 0.00066 0.00076 1.16774 D23 1.08164 0.00002 0.00001 0.00020 0.00021 1.08185 D24 -1.04117 -0.00004 0.00005 -0.00035 -0.00030 -1.04147 D25 -3.07864 0.00000 0.00003 0.00001 0.00004 -3.07860 D26 -3.12019 0.00002 -0.00003 0.00003 0.00000 -3.12019 D27 1.04018 -0.00004 0.00002 -0.00051 -0.00050 1.03968 D28 -0.99729 0.00000 -0.00001 -0.00016 -0.00016 -0.99745 D29 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D30 -2.14604 0.00000 -0.00007 0.00078 0.00071 -2.14532 D31 3.12522 0.00002 0.00001 0.00027 0.00028 3.12551 D32 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D33 -1.00934 0.00010 0.00009 0.00093 0.00103 -1.00831 D34 2.13234 0.00006 0.00009 0.00091 0.00100 2.13333 D35 -0.94506 -0.00001 0.00005 -0.00048 -0.00043 -0.94549 D36 -3.09197 -0.00004 0.00026 -0.00170 -0.00144 -3.09341 D37 1.09936 -0.00005 0.00002 -0.00184 -0.00182 1.09753 D38 -3.10365 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D39 1.03262 -0.00003 0.00018 -0.00142 -0.00125 1.03137 D40 -1.05924 -0.00004 -0.00007 -0.00157 -0.00163 -1.06087 D41 1.08367 -0.00001 0.00002 -0.00010 -0.00008 1.08360 D42 -1.06324 -0.00004 0.00023 -0.00131 -0.00108 -1.06432 D43 3.12809 -0.00005 -0.00001 -0.00146 -0.00147 3.12662 D44 3.07877 -0.00003 -0.00013 -0.00030 -0.00044 3.07833 D45 -1.16695 -0.00008 -0.00011 -0.00066 -0.00077 -1.16772 D46 0.95595 -0.00009 -0.00009 -0.00085 -0.00094 0.95502 D47 1.04119 0.00004 -0.00005 0.00035 0.00029 1.04148 D48 3.07865 0.00000 -0.00003 -0.00001 -0.00004 3.07861 D49 -1.08163 -0.00002 -0.00001 -0.00020 -0.00020 -1.08184 D50 -1.04016 0.00004 -0.00001 0.00051 0.00050 -1.03967 D51 0.99730 0.00000 0.00001 0.00016 0.00017 0.99746 D52 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D53 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 2.11868 0.00010 -0.00022 0.00142 0.00120 2.11988 D55 -2.14156 0.00023 0.00004 0.00253 0.00257 -2.13899 D56 -2.11872 -0.00010 0.00022 -0.00141 -0.00119 -2.11991 D57 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D58 2.02292 0.00013 0.00026 0.00111 0.00137 2.02430 D59 2.14152 -0.00023 -0.00004 -0.00251 -0.00256 2.13896 D60 -2.02297 -0.00013 -0.00026 -0.00110 -0.00136 -2.02433 D61 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D62 1.85757 -0.00004 -0.00001 0.00189 0.00188 1.85945 D63 -2.31324 -0.00001 -0.00001 0.00223 0.00222 -2.31102 D64 -0.23313 0.00004 -0.00003 0.00328 0.00325 -0.22988 D65 -1.85752 0.00004 0.00001 -0.00191 -0.00189 -1.85942 D66 0.23318 -0.00004 0.00003 -0.00329 -0.00327 0.22991 D67 2.31329 0.00001 0.00001 -0.00225 -0.00224 2.31105 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.10920 0.00004 -0.00009 0.00056 0.00048 2.10968 D70 -2.10464 0.00005 0.00007 0.00031 0.00037 -2.10427 D71 -2.10922 -0.00004 0.00008 -0.00056 -0.00048 -2.10970 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 2.06933 0.00001 0.00015 -0.00026 -0.00011 2.06922 D74 2.10462 -0.00005 -0.00007 -0.00030 -0.00037 2.10425 D75 -2.06935 -0.00001 -0.00015 0.00026 0.00011 -2.06924 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 0.38944 -0.00005 0.00008 -0.00553 -0.00546 0.38399 D78 -1.72389 -0.00001 -0.00016 -0.00562 -0.00578 -1.72967 D79 2.44924 -0.00016 0.00037 -0.00674 -0.00636 2.44288 D80 -0.38946 0.00005 -0.00008 0.00554 0.00546 -0.38400 D81 1.72386 0.00001 0.00016 0.00563 0.00579 1.72965 D82 -2.44926 0.00016 -0.00037 0.00675 0.00637 -2.44289 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005819 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-5.020512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627375 -0.669476 1.487277 2 6 0 0.732132 -1.294660 0.115615 3 6 0 0.732063 1.294674 0.115796 4 6 0 0.627337 0.669294 1.487370 5 1 0 0.558769 -1.277608 2.385203 6 1 0 0.558700 1.277296 2.385381 7 6 0 -0.434874 -0.776931 -0.761964 8 1 0 -0.337679 -1.187963 -1.774466 9 6 0 -0.434908 0.777007 -0.761865 10 1 0 -0.337716 1.188175 -1.774311 11 1 0 0.713117 2.387923 0.150173 12 1 0 0.713244 -2.387914 0.149841 13 6 0 2.038504 0.778152 -0.556705 14 1 0 2.103614 1.168522 -1.580290 15 1 0 2.903027 1.169676 -0.012284 16 6 0 2.038541 -0.777975 -0.556820 17 1 0 2.103659 -1.168190 -1.580463 18 1 0 2.903089 -1.169538 -0.012467 19 8 0 -1.724843 -1.143323 -0.279639 20 8 0 -1.724903 1.143278 -0.279518 21 6 0 -2.341795 -0.000067 0.276781 22 1 0 -2.239605 -0.000125 1.371979 23 1 0 -3.402821 -0.000079 -0.001136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511054 0.000000 3 C 2.397876 2.589334 0.000000 4 C 1.338770 2.397876 1.511054 0.000000 5 H 1.086647 2.276264 3.434658 2.145048 0.000000 6 H 2.145048 3.434658 2.276264 1.086647 2.554904 7 C 2.489780 1.549222 2.534513 2.877389 3.338063 8 H 3.440803 2.174461 3.298625 3.875595 4.256113 9 C 2.877394 2.534513 1.549223 2.489784 3.887527 10 H 3.875593 3.298615 2.174459 3.440803 4.917857 11 H 3.338097 3.682794 1.093954 2.179253 4.295963 12 H 2.179252 1.093954 3.682794 3.338097 2.500697 13 C 2.874852 2.540703 1.557511 2.486259 3.882085 14 H 3.868783 3.290033 2.184896 3.440808 4.908689 15 H 3.287819 3.286654 2.178328 2.770940 4.151227 16 C 2.486261 1.557510 2.540703 2.874856 3.330894 17 H 3.440808 2.184894 3.290026 3.868782 4.257366 18 H 2.770951 2.178329 3.286662 3.287835 3.355046 19 O 2.979841 2.493161 3.483761 3.455525 3.512022 20 O 3.455554 3.483775 2.493166 2.979864 4.263400 21 C 3.275573 3.339307 3.339293 3.275563 3.806681 22 H 2.946337 3.476419 3.476394 2.946319 3.238747 23 H 4.348097 4.334444 4.334435 4.348090 4.798009 6 7 8 9 10 6 H 0.000000 7 C 3.887522 0.000000 8 H 4.917858 1.097066 0.000000 9 C 3.338069 1.553938 2.212673 0.000000 10 H 4.256118 2.212674 2.376139 1.097065 0.000000 11 H 2.500699 3.488005 4.194684 2.178262 2.499456 12 H 4.295963 2.178263 2.499455 3.488006 4.194674 13 C 3.330891 2.928825 3.315840 2.481907 2.701315 14 H 4.257363 3.301268 3.398623 2.695775 2.449106 15 H 3.355033 3.936100 4.377890 3.443526 3.688834 16 C 3.882089 2.481908 2.701328 2.928816 3.315815 17 H 4.908689 2.695770 2.449114 3.301245 3.398580 18 H 4.151245 3.443528 3.688842 3.936097 4.377867 19 O 4.263368 1.425097 2.039785 2.363078 3.097426 20 O 3.512050 2.363077 3.097410 1.425097 2.039782 21 C 3.806668 2.306265 3.104061 2.306262 3.104067 22 H 3.238719 2.900723 3.863728 2.900716 3.863726 23 H 4.798000 3.160865 3.735086 3.160866 3.735099 11 12 13 14 15 11 H 0.000000 12 H 4.775838 0.000000 13 C 2.201748 3.504211 0.000000 14 H 2.532770 4.192222 1.097431 0.000000 15 H 2.511220 4.180656 1.094114 1.760030 0.000000 16 C 3.504212 2.201747 1.556126 2.200130 2.199363 17 H 4.192213 2.532772 2.200130 2.336712 2.926396 18 H 4.180666 2.511216 2.199363 2.926389 2.339214 19 O 4.312550 2.770871 4.234574 4.657618 5.180601 20 O 2.770870 4.312567 3.791225 4.043537 4.635715 21 C 3.879564 3.879587 4.526295 4.957416 5.381451 22 H 3.989255 3.989296 4.756864 5.380072 5.452640 23 H 4.760924 4.760939 5.524701 5.846382 6.413437 16 17 18 19 20 16 C 0.000000 17 H 1.097431 0.000000 18 H 1.094114 1.760029 0.000000 19 O 3.791223 4.043537 4.635712 0.000000 20 O 4.234575 4.657599 5.180613 2.286601 0.000000 21 C 4.526299 4.957412 5.381462 1.413248 1.413245 22 H 4.756874 5.380078 5.452662 2.073578 2.073579 23 H 5.524702 5.846373 6.413444 2.049435 2.049431 21 22 23 21 C 0.000000 22 H 1.099954 0.000000 23 H 1.096820 1.799587 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 0.633720 -0.669406 1.480105 2 6 0 0.730908 -1.294668 0.107922 3 6 0 0.730896 1.294666 0.107959 4 6 0 0.633711 0.669364 1.480124 5 1 0 0.570047 -1.277486 2.378429 6 1 0 0.570033 1.277418 2.378466 7 6 0 -0.440902 -0.776963 -0.763246 8 1 0 -0.349292 -1.188054 -1.776245 9 6 0 -0.440902 0.776974 -0.763233 10 1 0 -0.349278 1.188085 -1.776222 11 1 0 0.712162 2.387917 0.142379 12 1 0 0.712186 -2.387921 0.142312 13 6 0 2.033603 0.778078 -0.571697 14 1 0 2.093083 1.168390 -1.595647 15 1 0 2.901119 1.169614 -0.032067 16 6 0 2.033606 -0.778049 -0.571726 17 1 0 2.093077 -1.168322 -1.595691 18 1 0 2.901130 -1.169601 -0.032120 19 8 0 -1.728202 -1.143301 -0.273805 20 8 0 -1.728214 1.143300 -0.273810 21 6 0 -2.342057 -0.000001 0.285942 22 1 0 -2.233837 0.000000 1.380560 23 1 0 -3.404597 -0.000005 0.013872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400947 1.1622044 1.0594411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024175848 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000433 0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707260 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0092 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 -0.000024020 0.000096014 0.000004461 2 6 0.000077065 -0.000026295 -0.000000661 3 6 0.000077090 0.000026337 -0.000000981 4 6 -0.000023792 -0.000095999 0.000004631 5 1 -0.000011842 -0.000044626 -0.000011762 6 1 -0.000011949 0.000044611 -0.000011818 7 6 0.000024170 0.000052552 -0.000167645 8 1 -0.000002027 0.000042599 0.000022077 9 6 0.000023924 -0.000052475 -0.000167623 10 1 -0.000002089 -0.000042783 0.000021922 11 1 -0.000004473 -0.000022544 -0.000017071 12 1 -0.000004567 0.000022533 -0.000017156 13 6 -0.000059354 -0.000033484 0.000040500 14 1 0.000010045 0.000025515 0.000014091 15 1 -0.000006761 0.000023007 -0.000016461 16 6 -0.000059234 0.000033566 0.000040230 17 1 0.000010127 -0.000025517 0.000014099 18 1 -0.000006777 -0.000023026 -0.000016399 19 8 0.000127389 -0.000130937 0.000146662 20 8 0.000128073 0.000131580 0.000146801 21 6 -0.000416763 -0.000000631 0.000185824 22 1 0.000073705 0.000000073 -0.000135234 23 1 0.000082061 -0.000000072 -0.000078490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416763 RMS 0.000083205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133881 RMS 0.000032560 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.29D-06 DEPred=-5.02D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4715D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00724 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08779 0.09214 0.10140 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21830 0.23901 0.24231 Eigenvalues --- 0.25538 0.25941 0.27247 0.28069 0.28838 Eigenvalues --- 0.29995 0.32699 0.32904 0.33021 0.33085 Eigenvalues --- 0.33195 0.33200 0.33363 0.33381 0.33874 Eigenvalues --- 0.34491 0.35557 0.35921 0.36216 0.37133 Eigenvalues --- 0.39084 0.39437 0.52164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.38888010D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39562 -0.35554 -0.06346 0.02338 Iteration 1 RMS(Cart)= 0.00121352 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R14 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R15 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R16 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A4 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88894 0.00001 0.00023 0.00015 0.00037 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A10 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A15 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.90801 0.00003 0.00047 0.00003 0.00050 1.90850 A20 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A21 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A23 1.87154 0.00003 0.00003 0.00059 0.00061 1.87215 A24 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A27 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A28 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A29 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A30 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A31 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A32 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A33 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A36 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A37 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A39 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A41 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A47 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A48 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A49 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D2 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12552 D3 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D4 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D5 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D6 -2.13334 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D9 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09343 0.00001 0.00083 -0.00019 0.00064 3.09406 D12 0.94551 0.00002 0.00023 0.00023 0.00046 0.94597 D13 -1.09751 0.00002 0.00074 0.00027 0.00101 -1.09651 D14 -1.03136 0.00000 0.00065 -0.00030 0.00035 -1.03101 D15 3.10391 0.00001 0.00005 0.00012 0.00017 3.10408 D16 1.06089 0.00000 0.00056 0.00016 0.00072 1.06161 D17 1.06433 0.00000 0.00065 -0.00030 0.00036 1.06469 D18 -1.08358 0.00001 0.00006 0.00012 0.00018 -1.08341 D19 -3.12660 0.00001 0.00056 0.00016 0.00073 -3.12588 D20 -0.95500 0.00001 0.00026 0.00003 0.00029 -0.95471 D21 -3.07832 0.00000 0.00004 -0.00001 0.00002 -3.07830 D22 1.16774 0.00002 0.00015 0.00032 0.00047 1.16820 D23 1.08185 -0.00001 0.00008 -0.00018 -0.00009 1.08175 D24 -1.04147 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D25 -3.07860 0.00000 -0.00003 0.00011 0.00008 -3.07852 D26 -3.12019 -0.00001 0.00005 -0.00023 -0.00019 -3.12038 D27 1.03968 -0.00002 -0.00018 -0.00028 -0.00045 1.03923 D28 -0.99745 0.00001 -0.00007 0.00005 -0.00001 -0.99746 D29 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D30 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D31 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12551 D32 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D33 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D34 2.13333 0.00000 0.00032 0.00063 0.00095 2.13428 D35 -0.94549 -0.00002 -0.00023 -0.00023 -0.00047 -0.94596 D36 -3.09341 -0.00001 -0.00083 0.00018 -0.00065 -3.09406 D37 1.09753 -0.00002 -0.00074 -0.00028 -0.00102 1.09652 D38 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10407 D39 1.03137 0.00000 -0.00065 0.00029 -0.00036 1.03101 D40 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D41 1.08360 -0.00001 -0.00006 -0.00013 -0.00019 1.08341 D42 -1.06432 0.00000 -0.00066 0.00029 -0.00037 -1.06469 D43 3.12662 -0.00001 -0.00057 -0.00017 -0.00074 3.12589 D44 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D45 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16819 D46 0.95502 -0.00001 -0.00026 -0.00003 -0.00030 0.95472 D47 1.04148 0.00002 0.00014 0.00022 0.00035 1.04184 D48 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D49 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D50 -1.03967 0.00002 0.00018 0.00027 0.00045 -1.03922 D51 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D52 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 2.11988 0.00002 0.00070 -0.00016 0.00053 2.12042 D55 -2.13899 0.00006 0.00090 0.00043 0.00134 -2.13766 D56 -2.11991 -0.00002 -0.00069 0.00018 -0.00052 -2.12043 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D58 2.02430 0.00004 0.00021 0.00060 0.00081 2.02511 D59 2.13896 -0.00006 -0.00090 -0.00042 -0.00132 2.13764 D60 -2.02433 -0.00004 -0.00020 -0.00059 -0.00079 -2.02512 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 1.85945 0.00002 0.00093 0.00203 0.00297 1.86242 D63 -2.31102 0.00003 0.00111 0.00218 0.00329 -2.30772 D64 -0.22988 0.00003 0.00149 0.00210 0.00359 -0.22628 D65 -1.85942 -0.00002 -0.00094 -0.00204 -0.00299 -1.86240 D66 0.22991 -0.00003 -0.00150 -0.00211 -0.00361 0.22630 D67 2.31105 -0.00003 -0.00111 -0.00220 -0.00331 2.30774 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10968 0.00000 0.00028 -0.00021 0.00007 2.10975 D70 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10430 D71 -2.10970 0.00000 -0.00028 0.00022 -0.00006 -2.10976 D72 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D73 2.06922 0.00000 -0.00024 0.00015 -0.00009 2.06913 D74 2.10425 0.00000 -0.00004 0.00008 0.00004 2.10429 D75 -2.06924 0.00000 0.00024 -0.00014 0.00010 -2.06914 D76 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D77 0.38399 -0.00007 -0.00255 -0.00362 -0.00617 0.37781 D78 -1.72967 0.00003 -0.00241 -0.00258 -0.00498 -1.73465 D79 2.44288 -0.00007 -0.00320 -0.00273 -0.00594 2.43694 D80 -0.38400 0.00007 0.00256 0.00363 0.00618 -0.37782 D81 1.72965 -0.00003 0.00241 0.00258 0.00499 1.73464 D82 -2.44289 0.00007 0.00321 0.00274 0.00594 -2.43695 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008277 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-1.511678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627718 -0.669488 1.487074 2 6 0 0.732855 -1.294635 0.115539 3 6 0 0.732791 1.294652 0.115718 4 6 0 0.627685 0.669310 1.487166 5 1 0 0.558323 -1.277754 2.384818 6 1 0 0.558260 1.277448 2.384995 7 6 0 -0.434757 -0.776982 -0.761459 8 1 0 -0.338664 -1.187942 -1.774112 9 6 0 -0.434793 0.777062 -0.761356 10 1 0 -0.338711 1.188162 -1.773952 11 1 0 0.713863 2.387940 0.149886 12 1 0 0.713983 -2.387929 0.149556 13 6 0 2.038874 0.778100 -0.557018 14 1 0 2.103785 1.168714 -1.580540 15 1 0 2.903535 1.169798 -0.012859 16 6 0 2.038910 -0.777925 -0.557129 17 1 0 2.103834 -1.168390 -1.580708 18 1 0 2.903593 -1.169661 -0.013031 19 8 0 -1.723618 -1.143593 -0.276769 20 8 0 -1.723674 1.143549 -0.276628 21 6 0 -2.342948 -0.000072 0.277040 22 1 0 -2.243985 -0.000138 1.372405 23 1 0 -3.402829 -0.000080 -0.005149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.397811 2.589286 0.000000 4 C 1.338798 2.397812 1.510950 0.000000 5 H 1.086623 2.276043 3.434607 2.145145 0.000000 6 H 2.145145 3.434607 2.276043 1.086623 2.555202 7 C 2.489239 1.549326 2.534616 2.876954 3.337071 8 H 3.440643 2.174929 3.298901 3.875455 4.255508 9 C 2.876955 2.534615 1.549326 2.489241 3.886767 10 H 3.875453 3.298895 2.174928 3.440643 4.917396 11 H 3.338167 3.682784 1.093986 2.179320 4.296094 12 H 2.179320 1.093986 3.682784 3.338167 2.500623 13 C 2.874923 2.540521 1.557322 2.486358 3.882392 14 H 3.868852 3.290019 2.184669 3.440799 4.908944 15 H 3.288177 3.286604 2.178129 2.771291 4.152034 16 C 2.486360 1.557322 2.540520 2.874924 3.331219 17 H 3.440800 2.184668 3.290014 3.868851 4.257459 18 H 2.771298 2.178130 3.286608 3.288185 3.355839 19 O 2.977365 2.492184 3.483250 3.453507 3.508461 20 O 3.453519 3.483255 2.492186 2.977375 4.260694 21 C 3.276760 3.341039 3.341034 3.276757 3.806911 22 H 2.950908 3.480950 3.480939 2.950901 3.241945 23 H 4.349730 4.335242 4.335239 4.349728 4.799491 6 7 8 9 10 6 H 0.000000 7 C 3.886765 0.000000 8 H 4.917397 1.097081 0.000000 9 C 3.337074 1.554044 2.212726 0.000000 10 H 4.255511 2.212726 2.376104 1.097081 0.000000 11 H 2.500623 3.488067 4.194819 2.178233 2.499706 12 H 4.296094 2.178234 2.499706 3.488067 4.194815 13 C 3.331217 2.928981 3.316523 2.482092 2.702219 14 H 4.257457 3.301640 3.399537 2.696078 2.450219 15 H 3.355832 3.936312 4.378676 3.443679 3.689708 16 C 3.882393 2.482092 2.702225 2.928976 3.316510 17 H 4.908943 2.696074 2.450221 3.301628 3.399516 18 H 4.152042 3.443679 3.689711 3.936310 4.378665 19 O 4.260680 1.424953 2.040123 2.363220 3.097839 20 O 3.508474 2.363219 3.097832 1.424952 2.040121 21 C 3.806907 2.307219 3.104096 2.307218 3.104100 22 H 3.241935 2.903475 3.865449 2.903472 3.865448 23 H 4.799489 3.159910 3.732205 3.159911 3.732212 11 12 13 14 15 11 H 0.000000 12 H 4.775869 0.000000 13 C 2.201579 3.504043 0.000000 14 H 2.532345 4.192194 1.097448 0.000000 15 H 2.510979 4.180662 1.094155 1.759894 0.000000 16 C 3.504043 2.201579 1.556025 2.200223 2.199416 17 H 4.192190 2.532345 2.200223 2.337104 2.926567 18 H 4.180667 2.510976 2.199416 2.926564 2.339459 19 O 4.312201 2.769841 4.234122 4.657854 5.179959 20 O 2.769840 4.312208 3.790638 4.043546 4.634795 21 C 3.881090 3.881100 4.527865 4.958840 5.383142 22 H 3.993286 3.993304 4.761429 5.384162 5.457533 23 H 4.761705 4.761711 5.524695 5.845574 6.413962 16 17 18 19 20 16 C 0.000000 17 H 1.097448 0.000000 18 H 1.094155 1.759894 0.000000 19 O 3.790638 4.043546 4.634794 0.000000 20 O 4.234121 4.657843 5.179963 2.287142 0.000000 21 C 4.527866 4.958837 5.383147 1.413476 1.413476 22 H 4.761433 5.384164 5.457543 2.073173 2.073174 23 H 5.524695 5.845569 6.413964 2.049671 2.049670 21 22 23 21 C 0.000000 22 H 1.099827 0.000000 23 H 1.096804 1.800160 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 0.632569 -0.669408 1.479906 2 6 0 0.731213 -1.294644 0.107930 3 6 0 0.731209 1.294642 0.107946 4 6 0 0.632567 0.669390 1.479914 5 1 0 0.567400 -1.277616 2.378007 6 1 0 0.567396 1.277587 2.378022 7 6 0 -0.440516 -0.777020 -0.763577 8 1 0 -0.349216 -1.188046 -1.776646 9 6 0 -0.440516 0.777024 -0.763572 10 1 0 -0.349208 1.188058 -1.776637 11 1 0 0.712467 2.387933 0.142133 12 1 0 0.712477 -2.387935 0.142105 13 6 0 2.034088 0.778018 -0.570919 14 1 0 2.094174 1.168566 -1.594761 15 1 0 2.901318 1.169731 -0.030874 16 6 0 2.034089 -0.778007 -0.570931 17 1 0 2.094169 -1.168538 -1.594780 18 1 0 2.901322 -1.169728 -0.030898 19 8 0 -1.727082 -1.143570 -0.272782 20 8 0 -1.727085 1.143571 -0.272786 21 6 0 -2.343763 0.000000 0.283873 22 1 0 -2.239629 0.000001 1.378758 23 1 0 -3.404966 -0.000001 0.006693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623277 1.0593466 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088640776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000234 0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0092 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 -0.000014415 0.000121607 0.000036630 2 6 0.000011000 -0.000040820 -0.000101008 3 6 0.000010759 0.000040927 -0.000101151 4 6 -0.000014482 -0.000121723 0.000036673 5 1 -0.000004102 -0.000033636 0.000013921 6 1 -0.000004156 0.000033671 0.000013930 7 6 0.000045252 0.000166718 -0.000032998 8 1 0.000001602 0.000024852 0.000025858 9 6 0.000045484 -0.000166791 -0.000033119 10 1 0.000001562 -0.000024914 0.000025835 11 1 -0.000002980 -0.000043144 0.000003956 12 1 -0.000003088 0.000043128 0.000003946 13 6 0.000019417 0.000026309 0.000028165 14 1 0.000003020 -0.000002557 0.000007296 15 1 -0.000014836 -0.000007301 -0.000019120 16 6 0.000019392 -0.000026378 0.000028113 17 1 0.000003052 0.000002577 0.000007326 18 1 -0.000014852 0.000007326 -0.000019085 19 8 -0.000065170 -0.000092577 0.000070797 20 8 -0.000065397 0.000092626 0.000071197 21 6 0.000025438 -0.000000019 -0.000002578 22 1 -0.000027008 0.000000094 -0.000056548 23 1 0.000044508 0.000000025 -0.000008036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166791 RMS 0.000050389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110758 RMS 0.000021252 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1379D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08791 0.09271 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12700 0.15076 0.16000 Eigenvalues --- 0.16847 0.18526 0.21790 0.24096 0.24230 Eigenvalues --- 0.25538 0.25927 0.27386 0.28069 0.28675 Eigenvalues --- 0.30309 0.32830 0.32904 0.33021 0.33154 Eigenvalues --- 0.33195 0.33212 0.33381 0.33385 0.33900 Eigenvalues --- 0.34225 0.35736 0.35933 0.36216 0.37030 Eigenvalues --- 0.39096 0.39561 0.52347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56253012D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35023 -0.40347 0.04044 0.01282 -0.00002 Iteration 1 RMS(Cart)= 0.00072121 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89985 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A20 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A21 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A22 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A23 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A24 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A27 1.98576 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A28 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A31 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A32 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A49 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12552 0.00000 0.00002 0.00005 0.00006 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14369 D5 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D6 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D9 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09406 0.00001 0.00018 0.00006 0.00023 3.09430 D12 0.94597 0.00002 0.00014 0.00015 0.00029 0.94626 D13 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D14 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D15 3.10408 0.00000 0.00005 -0.00007 -0.00002 3.10406 D16 1.06161 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D17 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D18 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D19 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D20 -0.95471 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D21 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07827 D22 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00016 1.08160 D24 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D25 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D26 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D27 1.03923 0.00000 -0.00015 0.00011 -0.00004 1.03918 D28 -0.99746 0.00000 0.00001 0.00001 0.00002 -0.99745 D29 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D30 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D31 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D32 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13454 D35 -0.94596 -0.00002 -0.00014 -0.00016 -0.00030 -0.94625 D36 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D37 1.09652 0.00000 -0.00026 0.00005 -0.00021 1.09630 D38 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D39 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03109 D40 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D41 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D42 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D43 3.12589 0.00002 -0.00018 0.00015 -0.00004 3.12585 D44 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07828 D45 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D46 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D47 1.04184 0.00001 0.00013 0.00001 0.00014 1.04197 D48 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D49 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D50 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D51 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D52 3.12038 0.00001 0.00007 -0.00002 0.00005 3.12044 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12042 0.00000 0.00015 -0.00006 0.00009 2.12050 D55 -2.13766 0.00001 0.00037 -0.00002 0.00035 -2.13731 D56 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D57 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02511 0.00001 0.00022 0.00004 0.00027 2.02537 D59 2.13764 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D60 -2.02512 -0.00001 -0.00022 -0.00004 -0.00026 -2.02538 D61 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D62 1.86242 0.00002 0.00084 0.00091 0.00175 1.86416 D63 -2.30772 0.00001 0.00091 0.00080 0.00171 -2.30601 D64 -0.22628 0.00001 0.00099 0.00079 0.00178 -0.22450 D65 -1.86240 -0.00002 -0.00084 -0.00091 -0.00175 -1.86416 D66 0.22630 -0.00001 -0.00099 -0.00080 -0.00179 0.22451 D67 2.30774 -0.00001 -0.00092 -0.00081 -0.00172 2.30602 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D70 -2.10430 -0.00001 -0.00001 -0.00009 -0.00010 -2.10440 D71 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D74 2.10429 0.00001 0.00002 0.00009 0.00011 2.10440 D75 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37781 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 D78 -1.73465 -0.00003 -0.00126 -0.00186 -0.00312 -1.73777 D79 2.43694 -0.00001 -0.00160 -0.00146 -0.00307 2.43387 D80 -0.37782 0.00001 0.00170 0.00127 0.00297 -0.37485 D81 1.73464 0.00003 0.00126 0.00186 0.00312 1.73776 D82 -2.43695 0.00001 0.00161 0.00147 0.00307 -2.43387 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005558 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.126160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628028 -0.669462 1.487118 2 6 0 0.733210 -1.294546 0.115479 3 6 0 0.733147 1.294564 0.115657 4 6 0 0.627994 0.669286 1.487210 5 1 0 0.558422 -1.277915 2.384752 6 1 0 0.558359 1.277612 2.384928 7 6 0 -0.434764 -0.776862 -0.761006 8 1 0 -0.339188 -1.187692 -1.773733 9 6 0 -0.434801 0.776944 -0.760901 10 1 0 -0.339240 1.187917 -1.773572 11 1 0 0.714158 2.387810 0.149795 12 1 0 0.714273 -2.387797 0.149466 13 6 0 2.039115 0.778076 -0.557228 14 1 0 2.103888 1.168689 -1.580761 15 1 0 2.903876 1.169806 -0.013286 16 6 0 2.039152 -0.777903 -0.557336 17 1 0 2.103940 -1.168370 -1.580925 18 1 0 2.903932 -1.169667 -0.013451 19 8 0 -1.723173 -1.143848 -0.275350 20 8 0 -1.723228 1.143804 -0.275198 21 6 0 -2.343482 -0.000074 0.276985 22 1 0 -2.246926 -0.000144 1.372482 23 1 0 -3.402664 -0.000079 -0.007641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.489000 1.549318 2.534435 2.876678 3.336655 8 H 3.440526 2.174989 3.298681 3.875250 4.255214 9 C 2.876679 2.534435 1.549318 2.489001 3.886396 10 H 3.875250 3.298679 2.174988 3.440526 4.917091 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875045 2.540411 1.557269 2.486528 3.882628 14 H 3.868959 3.289911 2.184630 3.440946 4.909138 15 H 3.288404 3.286549 2.178130 2.771578 4.152479 16 C 2.486528 1.557269 2.540411 2.875046 3.331435 17 H 3.440946 2.184630 3.289910 3.868959 4.257607 18 H 2.771579 2.178131 3.286550 3.288408 3.356265 19 O 2.976487 2.491841 3.483138 3.452833 3.507106 20 O 3.452838 3.483140 2.491842 2.976490 4.259810 21 C 3.277556 3.341823 3.341821 3.277554 3.807441 22 H 2.954063 3.483783 3.483779 2.954059 3.244591 23 H 4.350731 4.335465 4.335464 4.350729 4.800689 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336656 1.553806 2.212413 0.000000 10 H 4.255214 2.212413 2.375609 1.097057 0.000000 11 H 2.500526 3.487797 4.194486 2.178155 2.499746 12 H 4.296141 2.178155 2.499746 3.487797 4.194484 13 C 3.331435 2.929068 3.316694 2.482286 2.702598 14 H 4.257607 3.301806 3.399763 2.696400 2.450800 15 H 3.356263 3.936384 4.378862 3.443839 3.690086 16 C 3.882629 2.482286 2.702600 2.929066 3.316689 17 H 4.909138 2.696399 2.450800 3.301801 3.399754 18 H 4.152483 3.443839 3.690087 3.936384 4.378858 19 O 4.259804 1.424969 2.040219 2.363282 3.097913 20 O 3.507109 2.363282 3.097910 1.424969 2.040218 21 C 3.807438 2.307386 3.103721 2.307386 3.103722 22 H 3.244584 2.904995 3.866317 2.904993 3.866317 23 H 4.800686 3.159016 3.730201 3.159016 3.730203 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532278 4.192053 1.097449 0.000000 15 H 2.510975 4.180596 1.094137 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.200184 2.199388 17 H 4.192052 2.532278 2.200184 2.337059 2.926508 18 H 4.180598 2.510973 2.199388 2.926507 2.339473 19 O 4.312068 2.769300 4.234154 4.658145 5.179889 20 O 2.769299 4.312071 3.790583 4.043751 4.634583 21 C 3.881665 3.881669 4.528641 4.959469 5.384017 22 H 3.995660 3.995668 4.764405 5.386780 5.460759 23 H 4.761830 4.761833 5.524540 5.844899 6.414134 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043751 4.634583 0.000000 20 O 4.234154 4.658141 5.179891 2.287651 0.000000 21 C 4.528642 4.959467 5.384019 1.413533 1.413534 22 H 4.764407 5.386780 5.460763 2.073096 2.073096 23 H 5.524540 5.844897 6.414135 2.049528 2.049528 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 0.632220 -0.669378 1.479900 2 6 0 0.731376 -1.294556 0.107855 3 6 0 0.731374 1.294555 0.107861 4 6 0 0.632217 0.669371 1.479903 5 1 0 0.566534 -1.277769 2.377871 6 1 0 0.566530 1.277758 2.377877 7 6 0 -0.440415 -0.776902 -0.763539 8 1 0 -0.349286 -1.187803 -1.776647 9 6 0 -0.440416 0.776904 -0.763537 10 1 0 -0.349284 1.187807 -1.776644 11 1 0 0.712559 2.387803 0.142009 12 1 0 0.712564 -2.387804 0.141998 13 6 0 2.034369 0.777992 -0.570706 14 1 0 2.094665 1.168535 -1.594539 15 1 0 2.901514 1.169737 -0.030584 16 6 0 2.034370 -0.777987 -0.570711 17 1 0 2.094663 -1.168524 -1.594547 18 1 0 2.901515 -1.169736 -0.030593 19 8 0 -1.726692 -1.143826 -0.272217 20 8 0 -1.726693 1.143826 -0.272218 21 6 0 -2.344549 0.000000 0.282754 22 1 0 -2.243194 0.000000 1.377818 23 1 0 -3.404968 -0.000001 0.002772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406876 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066119504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 -0.000001359 0.000043621 0.000021176 2 6 -0.000002141 -0.000024141 -0.000058581 3 6 -0.000002375 0.000024202 -0.000058593 4 6 -0.000001131 -0.000043640 0.000021200 5 1 -0.000001159 -0.000010957 0.000005489 6 1 -0.000001151 0.000010976 0.000005488 7 6 0.000055641 0.000081943 -0.000014267 8 1 0.000008429 0.000006879 0.000005101 9 6 0.000055939 -0.000081980 -0.000014382 10 1 0.000008369 -0.000006899 0.000005111 11 1 -0.000002327 -0.000015214 0.000005293 12 1 -0.000002390 0.000015200 0.000005285 13 6 0.000011648 0.000031820 0.000011107 14 1 -0.000003117 -0.000002641 0.000004452 15 1 -0.000009767 -0.000003220 -0.000003617 16 6 0.000011618 -0.000031874 0.000011079 17 1 -0.000003085 0.000002668 0.000004449 18 1 -0.000009764 0.000003231 -0.000003611 19 8 -0.000045163 0.000011938 0.000043571 20 8 -0.000045343 -0.000012032 0.000043699 21 6 0.000004696 0.000000174 -0.000061504 22 1 -0.000010166 -0.000000021 -0.000002623 23 1 -0.000015904 -0.000000032 0.000024677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081980 RMS 0.000026856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066619 RMS 0.000011590 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08784 0.09668 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14618 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24230 0.24779 Eigenvalues --- 0.25538 0.25811 0.27422 0.28068 0.28582 Eigenvalues --- 0.30134 0.32889 0.32904 0.33021 0.33195 Eigenvalues --- 0.33195 0.33229 0.33340 0.33381 0.33903 Eigenvalues --- 0.34495 0.35086 0.35941 0.36216 0.36341 Eigenvalues --- 0.39102 0.39361 0.51260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.17584949D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12633 -0.02782 -0.18722 0.08291 0.00579 Iteration 1 RMS(Cart)= 0.00014421 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R13 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A24 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12539 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94626 0.00000 0.00004 0.00000 0.00005 0.94631 D13 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D14 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D17 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94625 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D36 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03109 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D41 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D42 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D43 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D44 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D55 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D56 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D59 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D60 -2.02538 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86416 0.00001 0.00030 0.00015 0.00045 1.86461 D63 -2.30601 0.00001 0.00029 0.00010 0.00039 -2.30562 D64 -0.22450 0.00000 0.00025 0.00016 0.00040 -0.22410 D65 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D66 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D67 2.30602 -0.00001 -0.00029 -0.00011 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00004 0.00001 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D79 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 1.73776 0.00000 0.00029 0.00028 0.00057 1.73834 D82 -2.43387 -0.00001 0.00035 0.00008 0.00043 -2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.958554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8345 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2597 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0767 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7505 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2744 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5275 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5275 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8076 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1265 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.749 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2903 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2165 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8134 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0766 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8197 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0058 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0679 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0978 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9377 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7005 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3906 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7878 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5407 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1494 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1266 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0752 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2164 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8135 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8495 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0768 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8195 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.098 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3723 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9376 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7007 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7006 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3908 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9709 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5406 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1496 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.496 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4586 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4963 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0452 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4583 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0456 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8086 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1247 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.863 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8083 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8633 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1249 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8795 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5732 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8798 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5471 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.573 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5474 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4771 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -99.5666 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 139.4505 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4772 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 99.5665 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -139.4507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628028 -0.669462 1.487118 2 6 0 0.733210 -1.294546 0.115479 3 6 0 0.733147 1.294564 0.115657 4 6 0 0.627994 0.669286 1.487210 5 1 0 0.558422 -1.277915 2.384752 6 1 0 0.558359 1.277612 2.384928 7 6 0 -0.434764 -0.776862 -0.761006 8 1 0 -0.339188 -1.187692 -1.773733 9 6 0 -0.434801 0.776944 -0.760901 10 1 0 -0.339240 1.187917 -1.773572 11 1 0 0.714158 2.387810 0.149795 12 1 0 0.714273 -2.387797 0.149466 13 6 0 2.039115 0.778076 -0.557228 14 1 0 2.103888 1.168689 -1.580761 15 1 0 2.903876 1.169806 -0.013286 16 6 0 2.039152 -0.777903 -0.557336 17 1 0 2.103940 -1.168370 -1.580925 18 1 0 2.903932 -1.169667 -0.013451 19 8 0 -1.723173 -1.143848 -0.275350 20 8 0 -1.723228 1.143804 -0.275198 21 6 0 -2.343482 -0.000074 0.276985 22 1 0 -2.246926 -0.000144 1.372482 23 1 0 -3.402664 -0.000079 -0.007641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.489000 1.549318 2.534435 2.876678 3.336655 8 H 3.440526 2.174989 3.298681 3.875250 4.255214 9 C 2.876679 2.534435 1.549318 2.489001 3.886396 10 H 3.875250 3.298679 2.174988 3.440526 4.917091 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875045 2.540411 1.557269 2.486528 3.882628 14 H 3.868959 3.289911 2.184630 3.440946 4.909138 15 H 3.288404 3.286549 2.178130 2.771578 4.152479 16 C 2.486528 1.557269 2.540411 2.875046 3.331435 17 H 3.440946 2.184630 3.289910 3.868959 4.257607 18 H 2.771579 2.178131 3.286550 3.288408 3.356265 19 O 2.976487 2.491841 3.483138 3.452833 3.507106 20 O 3.452838 3.483140 2.491842 2.976490 4.259810 21 C 3.277556 3.341823 3.341821 3.277554 3.807441 22 H 2.954063 3.483783 3.483779 2.954059 3.244591 23 H 4.350731 4.335465 4.335464 4.350729 4.800689 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336656 1.553806 2.212413 0.000000 10 H 4.255214 2.212413 2.375609 1.097057 0.000000 11 H 2.500526 3.487797 4.194486 2.178155 2.499746 12 H 4.296141 2.178155 2.499746 3.487797 4.194484 13 C 3.331435 2.929068 3.316694 2.482286 2.702598 14 H 4.257607 3.301806 3.399763 2.696400 2.450800 15 H 3.356263 3.936384 4.378862 3.443839 3.690086 16 C 3.882629 2.482286 2.702600 2.929066 3.316689 17 H 4.909138 2.696399 2.450800 3.301801 3.399754 18 H 4.152483 3.443839 3.690087 3.936384 4.378858 19 O 4.259804 1.424969 2.040219 2.363282 3.097913 20 O 3.507109 2.363282 3.097910 1.424969 2.040218 21 C 3.807438 2.307386 3.103721 2.307386 3.103722 22 H 3.244584 2.904995 3.866317 2.904993 3.866317 23 H 4.800686 3.159016 3.730201 3.159016 3.730203 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532278 4.192053 1.097449 0.000000 15 H 2.510975 4.180596 1.094137 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.200184 2.199388 17 H 4.192052 2.532278 2.200184 2.337059 2.926508 18 H 4.180598 2.510973 2.199388 2.926507 2.339473 19 O 4.312068 2.769300 4.234154 4.658145 5.179889 20 O 2.769299 4.312071 3.790583 4.043751 4.634583 21 C 3.881665 3.881669 4.528641 4.959469 5.384017 22 H 3.995660 3.995668 4.764405 5.386780 5.460759 23 H 4.761830 4.761833 5.524540 5.844899 6.414134 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043751 4.634583 0.000000 20 O 4.234154 4.658141 5.179891 2.287651 0.000000 21 C 4.528642 4.959467 5.384019 1.413533 1.413534 22 H 4.764407 5.386780 5.460763 2.073096 2.073096 23 H 5.524540 5.844897 6.414135 2.049528 2.049528 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 0.632220 -0.669378 1.479900 2 6 0 0.731376 -1.294556 0.107855 3 6 0 0.731374 1.294555 0.107861 4 6 0 0.632217 0.669371 1.479903 5 1 0 0.566534 -1.277769 2.377871 6 1 0 0.566530 1.277758 2.377877 7 6 0 -0.440415 -0.776902 -0.763539 8 1 0 -0.349286 -1.187803 -1.776647 9 6 0 -0.440416 0.776904 -0.763537 10 1 0 -0.349284 1.187807 -1.776644 11 1 0 0.712559 2.387803 0.142009 12 1 0 0.712564 -2.387804 0.141998 13 6 0 2.034369 0.777992 -0.570706 14 1 0 2.094665 1.168535 -1.594539 15 1 0 2.901514 1.169737 -0.030584 16 6 0 2.034370 -0.777987 -0.570711 17 1 0 2.094663 -1.168524 -1.594547 18 1 0 2.901515 -1.169736 -0.030593 19 8 0 -1.726692 -1.143826 -0.272217 20 8 0 -1.726693 1.143826 -0.272218 21 6 0 -2.344549 0.000000 0.282754 22 1 0 -2.243194 0.000000 1.377818 23 1 0 -3.404968 -0.000001 0.002772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406876 1.1622974 1.0592405 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082384 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941697 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 23 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 23 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111680 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.001422 0.000368 2 C -0.049862 0.000024 0.000408 0.002649 -0.000444 3 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 4 C -0.000935 0.005344 0.001171 0.001422 0.000368 5 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 6 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 7 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 8 H -0.041649 0.002296 0.006309 -0.000527 0.000260 9 C -0.036360 0.246286 -0.059601 0.001235 0.003252 10 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 11 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 12 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 13 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 14 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 15 H 0.000001 -0.000061 0.000002 0.000001 0.000000 16 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 17 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 18 H -0.000061 0.000001 0.000002 0.000001 0.000000 19 O 8.247638 -0.048661 0.264797 -0.049626 -0.034085 20 O -0.048661 8.247638 0.264797 -0.049626 -0.034085 21 C 0.264797 0.264797 4.639605 0.358832 0.364983 22 H -0.049626 -0.049626 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627352 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016119 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066119504D+02 E-N=-2.515053754964D+03 KE= 4.960199763453D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C9H12O2|ZZY15|20-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.6280278243,-0.6694624204,1.4871 177867|C,0.7332096856,-1.2945463614,0.1154788554|C,0.733147415,1.29456 42979,0.1156572111|C,0.6279943821,0.6692863039,1.4872099076|H,0.558421 9771,-1.2779153291,2.3847523454|H,0.5583586152,1.2776120066,2.38492834 4|C,-0.4347644456,-0.7768618227,-0.7610060709|H,-0.3391875504,-1.18769 23853,-1.7737332409|C,-0.4348009797,0.7769443072,-0.760900503|H,-0.339 2401656,1.1879169482,-1.7735715839|H,0.7141575457,2.3878095588,0.14979 51603|H,0.7142733505,-2.3877972155,0.1494662987|C,2.03911526,0.7780763 695,-0.5572279031|H,2.1038875817,1.1686890113,-1.5807613248|H,2.903875 6803,1.1698056975,-0.0132857131|C,2.0391519687,-0.7779026253,-0.557336 4985|H,2.103940322,-1.1683695245,-1.5809245396|H,2.9039319906,-1.16966 72876,-0.0134509268|O,-1.7231730589,-1.1438475409,-0.2753495089|O,-1.7 232276619,1.1438037068,-0.2751979524|C,-2.3434824179,-0.0000735457,0.2 769853153|H,-2.2469259751,-0.0001436872,1.3724824113|H,-3.4026643435,- 0.0000794621,-0.0076408697||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .5857096|RMSD=4.127e-009|RMSF=2.686e-005|Dipole=0.6590053,0.000013,0.0 375611|Quadrupole=-0.6954221,-1.3340905,2.0295126,0.0001116,-1.4608107 ,-0.0002556|PG=C01 [X(C9H12O2)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 6 minutes 38.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:08:32 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6280278243,-0.6694624204,1.4871177867 C,0,0.7332096856,-1.2945463614,0.1154788554 C,0,0.733147415,1.2945642979,0.1156572111 C,0,0.6279943821,0.6692863039,1.4872099076 H,0,0.5584219771,-1.2779153291,2.3847523454 H,0,0.5583586152,1.2776120066,2.384928344 C,0,-0.4347644456,-0.7768618227,-0.7610060709 H,0,-0.3391875504,-1.1876923853,-1.7737332409 C,0,-0.4348009797,0.7769443072,-0.760900503 H,0,-0.3392401656,1.1879169482,-1.7735715839 H,0,0.7141575457,2.3878095588,0.1497951603 H,0,0.7142733505,-2.3877972155,0.1494662987 C,0,2.03911526,0.7780763695,-0.5572279031 H,0,2.1038875817,1.1686890113,-1.5807613248 H,0,2.9038756803,1.1698056975,-0.0132857131 C,0,2.0391519687,-0.7779026253,-0.5573364985 H,0,2.103940322,-1.1683695245,-1.5809245396 H,0,2.9039319906,-1.1696672876,-0.0134509268 O,0,-1.7231730589,-1.1438475409,-0.2753495089 O,0,-1.7232276619,1.1438037068,-0.2751979524 C,0,-2.3434824179,-0.0000735457,0.2769853153 H,0,-2.2469259751,-0.0001436872,1.3724824113 H,0,-3.4026643435,-0.0000794621,-0.0076408697 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8345 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2597 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0767 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.069 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8345 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2597 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0767 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0691 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3556 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7505 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9965 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2744 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9215 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3555 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7506 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2744 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.98 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5275 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5275 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1265 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0751 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.749 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8247 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.876 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2999 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9498 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9498 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2903 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2165 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8134 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0766 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8496 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8197 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0058 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0679 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0978 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7006 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3721 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9377 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.971 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.7005 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3906 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7878 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5407 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1494 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1266 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.8247 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.0752 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8761 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7489 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2164 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.2901 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8135 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8495 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0768 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8195 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0681 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0056 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.098 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3723 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9376 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7007 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.7006 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3908 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9709 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5406 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1496 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7879 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.496 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4586 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4963 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0452 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4583 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0456 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0002 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8086 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1247 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.863 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8083 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8633 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1249 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8795 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5732 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8798 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5471 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.573 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5474 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.4771 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -99.5666 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 139.4505 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.4772 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 99.5665 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -139.4507 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 0.628028 -0.669462 1.487118 2 6 0 0.733210 -1.294546 0.115479 3 6 0 0.733147 1.294564 0.115657 4 6 0 0.627994 0.669286 1.487210 5 1 0 0.558422 -1.277915 2.384752 6 1 0 0.558359 1.277612 2.384928 7 6 0 -0.434764 -0.776862 -0.761006 8 1 0 -0.339188 -1.187692 -1.773733 9 6 0 -0.434801 0.776944 -0.760901 10 1 0 -0.339240 1.187917 -1.773572 11 1 0 0.714158 2.387810 0.149795 12 1 0 0.714273 -2.387797 0.149466 13 6 0 2.039115 0.778076 -0.557228 14 1 0 2.103888 1.168689 -1.580761 15 1 0 2.903876 1.169806 -0.013286 16 6 0 2.039152 -0.777903 -0.557336 17 1 0 2.103940 -1.168370 -1.580925 18 1 0 2.903932 -1.169667 -0.013451 19 8 0 -1.723173 -1.143848 -0.275350 20 8 0 -1.723228 1.143804 -0.275198 21 6 0 -2.343482 -0.000074 0.276985 22 1 0 -2.246926 -0.000144 1.372482 23 1 0 -3.402664 -0.000079 -0.007641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555527 7 C 2.489000 1.549318 2.534435 2.876678 3.336655 8 H 3.440526 2.174989 3.298681 3.875250 4.255214 9 C 2.876679 2.534435 1.549318 2.489001 3.886396 10 H 3.875250 3.298679 2.174988 3.440526 4.917091 11 H 3.338078 3.682565 1.093943 2.179317 4.296141 12 H 2.179317 1.093943 3.682565 3.338078 2.500526 13 C 2.875045 2.540411 1.557269 2.486528 3.882628 14 H 3.868959 3.289911 2.184630 3.440946 4.909138 15 H 3.288404 3.286549 2.178130 2.771578 4.152479 16 C 2.486528 1.557269 2.540411 2.875046 3.331435 17 H 3.440946 2.184630 3.289910 3.868959 4.257607 18 H 2.771579 2.178131 3.286550 3.288408 3.356265 19 O 2.976487 2.491841 3.483138 3.452833 3.507106 20 O 3.452838 3.483140 2.491842 2.976490 4.259810 21 C 3.277556 3.341823 3.341821 3.277554 3.807441 22 H 2.954063 3.483783 3.483779 2.954059 3.244591 23 H 4.350731 4.335465 4.335464 4.350729 4.800689 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 H 4.917091 1.097057 0.000000 9 C 3.336656 1.553806 2.212413 0.000000 10 H 4.255214 2.212413 2.375609 1.097057 0.000000 11 H 2.500526 3.487797 4.194486 2.178155 2.499746 12 H 4.296141 2.178155 2.499746 3.487797 4.194484 13 C 3.331435 2.929068 3.316694 2.482286 2.702598 14 H 4.257607 3.301806 3.399763 2.696400 2.450800 15 H 3.356263 3.936384 4.378862 3.443839 3.690086 16 C 3.882629 2.482286 2.702600 2.929066 3.316689 17 H 4.909138 2.696399 2.450800 3.301801 3.399754 18 H 4.152483 3.443839 3.690087 3.936384 4.378858 19 O 4.259804 1.424969 2.040219 2.363282 3.097913 20 O 3.507109 2.363282 3.097910 1.424969 2.040218 21 C 3.807438 2.307386 3.103721 2.307386 3.103722 22 H 3.244584 2.904995 3.866317 2.904993 3.866317 23 H 4.800686 3.159016 3.730201 3.159016 3.730203 11 12 13 14 15 11 H 0.000000 12 H 4.775607 0.000000 13 C 2.201508 3.503909 0.000000 14 H 2.532278 4.192053 1.097449 0.000000 15 H 2.510975 4.180596 1.094137 1.759819 0.000000 16 C 3.503909 2.201507 1.555979 2.200184 2.199388 17 H 4.192052 2.532278 2.200184 2.337059 2.926508 18 H 4.180598 2.510973 2.199388 2.926507 2.339473 19 O 4.312068 2.769300 4.234154 4.658145 5.179889 20 O 2.769299 4.312071 3.790583 4.043751 4.634583 21 C 3.881665 3.881669 4.528641 4.959469 5.384017 22 H 3.995660 3.995668 4.764405 5.386780 5.460759 23 H 4.761830 4.761833 5.524540 5.844899 6.414134 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094137 1.759819 0.000000 19 O 3.790583 4.043751 4.634583 0.000000 20 O 4.234154 4.658141 5.179891 2.287651 0.000000 21 C 4.528642 4.959467 5.384019 1.413533 1.413534 22 H 4.764407 5.386780 5.460763 2.073096 2.073096 23 H 5.524540 5.844897 6.414135 2.049528 2.049528 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 0.632220 -0.669378 1.479900 2 6 0 0.731376 -1.294556 0.107855 3 6 0 0.731374 1.294555 0.107861 4 6 0 0.632217 0.669371 1.479903 5 1 0 0.566534 -1.277769 2.377871 6 1 0 0.566530 1.277758 2.377877 7 6 0 -0.440415 -0.776902 -0.763539 8 1 0 -0.349286 -1.187803 -1.776647 9 6 0 -0.440416 0.776904 -0.763537 10 1 0 -0.349284 1.187807 -1.776644 11 1 0 0.712559 2.387803 0.142009 12 1 0 0.712564 -2.387804 0.141998 13 6 0 2.034369 0.777992 -0.570706 14 1 0 2.094665 1.168535 -1.594539 15 1 0 2.901514 1.169737 -0.030584 16 6 0 2.034370 -0.777987 -0.570711 17 1 0 2.094663 -1.168524 -1.594547 18 1 0 2.901515 -1.169736 -0.030593 19 8 0 -1.726692 -1.143826 -0.272217 20 8 0 -1.726693 1.143826 -0.272218 21 6 0 -2.344549 0.000000 0.282754 22 1 0 -2.243194 0.000000 1.377818 23 1 0 -3.404968 -0.000001 0.002772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406876 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066119504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.360505 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360505 5.082383 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082384 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941697 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343219 -0.048107 -0.028431 0.002309 0.000063 8 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 10 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 11 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 12 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 13 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 14 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 15 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 17 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 19 O 0.005344 -0.049862 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000935 0.000024 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.001422 0.002649 0.002649 0.001422 0.000313 0.000313 23 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.026687 0.005960 -0.028431 0.000872 0.006232 -0.036686 2 C 0.343219 -0.064674 -0.048107 0.002838 0.000148 0.369219 3 C -0.048107 0.002838 0.343219 -0.064674 0.369219 0.000148 4 C -0.028431 0.000872 -0.026687 0.005960 -0.036686 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005661 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005661 -0.000137 7 C 4.892629 0.365725 0.331143 -0.034798 0.005480 -0.037270 8 H 0.365725 0.627300 -0.034798 -0.005568 -0.000193 -0.003932 9 C 0.331143 -0.034798 4.892629 0.365725 -0.037270 0.005480 10 H -0.034798 -0.005568 0.365725 0.627300 -0.003932 -0.000193 11 H 0.005480 -0.000193 -0.037270 -0.003932 0.606830 0.000001 12 H -0.037270 -0.003932 0.005480 -0.000193 0.000001 0.606830 13 C -0.016249 0.000491 -0.033795 0.000160 -0.036562 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001858 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033795 0.000160 -0.016249 0.000491 0.005288 -0.036562 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001858 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246286 -0.041649 -0.036360 0.002296 -0.000065 0.000432 20 O -0.036360 0.002296 0.246286 -0.041649 0.000432 -0.000065 21 C -0.059601 0.006309 -0.059601 0.006309 -0.000365 -0.000365 22 H 0.001235 -0.000527 0.001235 -0.000527 0.000090 0.000090 23 H 0.003252 0.000260 0.003252 0.000260 -0.000004 -0.000004 13 14 15 16 17 18 1 C -0.030771 0.000968 0.002201 -0.029883 0.005205 -0.004543 2 C -0.043914 0.001133 0.001518 0.327552 -0.036319 -0.025572 3 C 0.327552 -0.036319 -0.025572 -0.043914 0.001133 0.001518 4 C -0.029883 0.005205 -0.004543 -0.030771 0.000968 0.002201 5 H -0.000116 0.000018 -0.000009 0.003026 -0.000170 0.000506 6 H 0.003026 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016249 0.001435 0.000220 -0.033795 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033795 -0.005205 0.003783 -0.016249 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036562 -0.001858 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036562 -0.001858 -0.002562 13 C 5.111681 0.360620 0.367223 0.351543 -0.032473 -0.030269 14 H 0.360620 0.605968 -0.036783 -0.032473 -0.008683 0.004279 15 H 0.367223 -0.036783 0.583397 -0.030269 0.004279 -0.009863 16 C 0.351543 -0.032473 -0.030269 5.111681 0.360620 0.367223 17 H -0.032473 -0.008683 0.004279 0.360620 0.605968 -0.036783 18 H -0.030269 0.004279 -0.009863 0.367223 -0.036783 0.583397 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 23 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 19 20 21 22 23 1 C 0.005344 -0.000935 0.001171 0.001422 0.000368 2 C -0.049862 0.000024 0.000408 0.002649 -0.000444 3 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 4 C -0.000935 0.005344 0.001171 0.001422 0.000368 5 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 6 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 7 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 8 H -0.041649 0.002296 0.006309 -0.000527 0.000260 9 C -0.036360 0.246286 -0.059601 0.001235 0.003252 10 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 11 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 12 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 13 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 14 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 15 H 0.000001 -0.000061 0.000002 0.000001 0.000000 16 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 17 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 18 H -0.000061 0.000001 0.000002 0.000001 0.000000 19 O 8.247638 -0.048661 0.264797 -0.049626 -0.034085 20 O -0.048661 8.247638 0.264797 -0.049626 -0.034085 21 C 0.264797 0.264797 4.639604 0.358832 0.364983 22 H -0.049626 -0.049626 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627352 Mulliken charges: 1 1 C -0.113997 2 C -0.147983 3 C -0.147983 4 C -0.113998 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 H 0.133402 9 C 0.129724 10 H 0.133402 11 H 0.131865 12 H 0.131865 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.135870 18 H 0.146875 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016118 3 C -0.016118 4 C 0.017080 7 C 0.263126 9 C 0.263126 13 C 0.006286 16 C 0.006286 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035101 2 C 0.049085 3 C 0.049085 4 C -0.035101 5 H 0.011830 6 H 0.011830 7 C 0.434934 8 H -0.070861 9 C 0.434934 10 H -0.070861 11 H -0.043183 12 H -0.043183 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.042335 18 H -0.040329 19 O -0.688288 20 O -0.688287 21 C 0.839484 22 H -0.093062 23 H -0.079992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C 0.005902 3 C 0.005902 4 C -0.023271 7 C 0.364072 9 C 0.364073 13 C 0.008369 16 C 0.008369 19 O -0.688288 20 O -0.688287 21 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066119504D+02 E-N=-2.515053752483D+03 KE= 4.960199754594D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8833 -0.0012 -0.0008 -0.0005 8.7557 9.7005 Low frequencies --- 82.0107 179.8695 221.6562 Diagonal vibrational polarizability: 11.8386471 3.6652967 7.4610819 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 -- 82.0106 179.8649 221.6558 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 -0.07 0.00 -0.02 -0.03 0.07 -0.02 5 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 6 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 7 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 8 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 9 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 10 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 11 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 12 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 13 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 14 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 15 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 16 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 17 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 18 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 19 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 20 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 21 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 22 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 23 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.0784 340.8100 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 7 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 8 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 9 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 10 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 11 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 12 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 13 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 14 1 -0.21 0.00 -0.05 0.16 -0.12 0.06 0.34 0.00 0.15 15 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 16 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 17 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 18 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 19 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.20 -0.21 -0.04 -0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 22 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 23 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.3575 482.8099 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 7 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 8 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 9 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 10 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 11 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 12 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 13 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 14 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 15 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 16 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 17 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 18 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 19 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9141 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 5 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 6 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 7 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 8 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 9 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 10 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 11 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 12 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 13 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 14 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 15 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 16 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 17 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 18 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 19 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 22 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3303 791.6757 812.5852 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8489 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 4 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 5 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 6 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 7 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 8 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 9 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 10 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 11 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 12 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 13 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 14 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 15 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 16 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 17 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 18 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 19 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 23 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3932 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 5 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 6 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 7 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 8 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 9 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 10 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 11 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 12 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 13 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 15 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 16 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 18 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 19 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 20 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 22 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 23 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2202 959.8044 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2333 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 5 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 6 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 8 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 9 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 10 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 11 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 12 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 13 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 14 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 15 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 16 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 17 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 18 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 19 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 997.5420 999.6205 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1186 9.9723 3.6468 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 5 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 6 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 11 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 12 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 13 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 14 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 15 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 16 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 17 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 18 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6206 1055.8821 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1452 8.9829 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 5 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 6 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 7 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 8 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 9 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 10 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 11 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 12 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 13 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 14 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 15 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 16 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 17 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 18 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 28 29 30 A A A Frequencies -- 1108.7002 1114.8396 1140.4482 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0131 0.1833 165.7572 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 5 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 6 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 7 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 8 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 9 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 10 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 11 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 12 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 13 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 14 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 15 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 16 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 17 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 18 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 19 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 20 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 22 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 23 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8560 1175.9760 1195.8856 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4129 112.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 6 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 7 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 8 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 9 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 10 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 11 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 12 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 13 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 14 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 15 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 16 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 17 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 18 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 19 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.05 0.00 0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 23 1 0.02 0.00 -0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 34 35 36 A A A Frequencies -- 1212.2295 1223.0186 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 6 1 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 8 1 0.02 0.02 -0.01 0.01 -0.09 0.03 0.10 0.17 -0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 10 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 -0.10 0.17 0.03 11 1 0.21 0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 12 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 13 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 14 1 -0.30 0.40 0.15 0.00 0.01 0.00 -0.06 0.30 0.08 15 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 -0.01 16 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 17 1 -0.30 -0.40 0.15 0.00 0.01 0.00 0.06 0.30 -0.08 18 1 0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 0.01 19 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 20 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 -0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 23 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1748 1326.5216 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 6 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 8 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 9 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 10 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 11 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 12 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 13 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 14 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 15 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 16 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 17 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 18 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2452 1357.9293 1359.2494 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 6 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 7 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 8 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 9 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 10 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 11 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 12 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 13 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 14 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 15 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 16 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 17 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 18 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1698 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 5 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 6 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 7 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 8 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 9 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 10 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 11 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 12 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 13 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 14 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 15 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 16 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 17 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 18 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 19 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9336 1457.1114 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 6 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 9 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 11 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 12 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 14 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 15 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 17 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 18 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 19 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6852 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 12 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 13 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 15 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 16 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 18 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 23 1 0.00 0.00 0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 52 53 54 A A A Frequencies -- 3017.0877 3042.4292 3046.0024 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7850 1.1434 32.8117 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 8 1 0.00 0.01 0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 9 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 10 1 0.00 -0.01 0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 14 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 15 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 16 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 17 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 18 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9048 3061.7877 3075.8364 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0176 102.5471 88.4837 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 8 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 9 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 10 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 11 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 12 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 13 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 14 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 15 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 16 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 17 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 18 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 23 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 58 59 60 A A A Frequencies -- 3093.4879 3098.4032 3099.9985 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4494 68.3982 10.5906 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 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 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 11 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 12 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 13 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 14 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 15 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 16 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 17 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 18 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2461 3185.5559 3207.7020 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 6 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378981552.736191703.80676 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150371D-76 -76.822835 -176.891114 Total V=0 0.147908D+16 15.169991 34.930194 Vib (Bot) 0.372530D-90 -90.428839 -208.220096 Vib (Bot) 1 0.251039D+01 0.399742 0.920439 Vib (Bot) 2 0.111673D+01 0.047947 0.110403 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885550D+00 -0.052787 -0.121547 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366426D+02 1.563987 3.601212 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172355D+01 0.236425 0.544388 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001356 0.000043529 0.000021157 2 6 -0.000002148 -0.000024151 -0.000058597 3 6 -0.000002377 0.000024217 -0.000058632 4 6 -0.000001129 -0.000043572 0.000021193 5 1 -0.000001162 -0.000010945 0.000005493 6 1 -0.000001155 0.000010977 0.000005500 7 6 0.000055645 0.000081922 -0.000014238 8 1 0.000008433 0.000006880 0.000005090 9 6 0.000055939 -0.000081963 -0.000014358 10 1 0.000008373 -0.000006897 0.000005101 11 1 -0.000002325 -0.000015223 0.000005299 12 1 -0.000002387 0.000015218 0.000005287 13 6 0.000011631 0.000031844 0.000011109 14 1 -0.000003113 -0.000002643 0.000004452 15 1 -0.000009754 -0.000003219 -0.000003611 16 6 0.000011599 -0.000031904 0.000011088 17 1 -0.000003080 0.000002672 0.000004449 18 1 -0.000009752 0.000003233 -0.000003609 19 8 -0.000045178 0.000011973 0.000043588 20 8 -0.000045361 -0.000012063 0.000043716 21 6 0.000004738 0.000000168 -0.000061520 22 1 -0.000010175 -0.000000020 -0.000002634 23 1 -0.000015906 -0.000000031 0.000024677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081963 RMS 0.000026856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066606 RMS 0.000011590 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015045 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D12 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D13 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D14 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D16 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D29 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D37 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D43 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D56 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D59 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D60 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D63 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D64 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D65 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D66 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D67 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37485 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D79 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 1.73776 0.00000 0.00000 0.00062 0.00062 1.73839 D82 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.084008D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5538 -DE/DX = -0.0001 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.0971 -DE/DX = 0.0 ! ! R16 R(9,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8345 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2597 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0767 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8345 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2597 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7826 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0767 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0691 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3556 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7505 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2744 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9215 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3555 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7506 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2744 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8328 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.98 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2239 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8463 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.98 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5275 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5275 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8076 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1265 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0751 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.749 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8247 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.876 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9498 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2903 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2165 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8134 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0766 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8496 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8197 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0058 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0679 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0978 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9377 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.971 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.7005 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3906 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7878 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5407 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1494 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1266 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.8247 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.0752 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8761 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7489 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2164 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.2901 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8135 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8495 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0768 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8195 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0681 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0056 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.098 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3723 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9376 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7007 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.7006 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3908 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9709 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5406 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1496 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.496 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4586 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4963 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0452 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4583 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0456 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0002 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8086 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1247 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.863 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8083 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8633 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1249 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8795 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5732 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8798 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0001 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5471 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.573 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5474 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0001 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.4771 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -99.5666 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 139.4505 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.4772 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 99.5665 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -139.4507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C9H12O2|ZZY15|20-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.6280278243,-0.6694624204,1.487 1177867|C,0.7332096856,-1.2945463614,0.1154788554|C,0.733147415,1.2945 642979,0.1156572111|C,0.6279943821,0.6692863039,1.4872099076|H,0.55842 19771,-1.2779153291,2.3847523454|H,0.5583586152,1.2776120066,2.3849283 44|C,-0.4347644456,-0.7768618227,-0.7610060709|H,-0.3391875504,-1.1876 923853,-1.7737332409|C,-0.4348009797,0.7769443072,-0.760900503|H,-0.33 92401656,1.1879169482,-1.7735715839|H,0.7141575457,2.3878095588,0.1497 951603|H,0.7142733505,-2.3877972155,0.1494662987|C,2.03911526,0.778076 3695,-0.5572279031|H,2.1038875817,1.1686890113,-1.5807613248|H,2.90387 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WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 10 minutes 4.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:18:36 2018.